Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T00407 | Target Info | |||
| Target Name | HUMAN bromodomain-containing protein 4 (BRD4) | ||||
| Synonyms | Protein HUNK1; HUNK1 | ||||
| Gene Name | BRD4 | ||||
| Biochemical Class | Bromodomain | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Colchicine | Ligand Info | |||||
| Structure Description | Joint nentron and X-ray structure of BRD4 in complex with colchicin | PDB:6AJZ | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [1] |
| PDB Sequence |
MHHHHHHMST
43 NPPPPETSNP53 NKPKRQTNQL63 QYLLRVVLKT73 LWKHQFAWPF83 QQPVDAVKLN 93 LPDYYKIIKT103 PMDMGTIKKR113 LENNYYWNAQ123 ECIQDFNTMF133 TNCYIYNKPG 143 DDIVLMAEAL153 EKLFLQKINE163 LPT
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Fedratinib | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with TG101348 | PDB:4PS5 | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [2] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Sulfasalazine | Ligand Info | |||||
| Structure Description | BRD4 (BD1) in complex with APSC-derived ligands (e.g. sulfasalazine) | PDB:6G0G | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | Yes | [3] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SAS or .SAS2 or .SAS3 or :3SAS;style chemicals stick;color identity;select .A:79 or .A:81 or .A:82 or .A:92 or .A:94 or .A:145 or .A:146 or .A:148 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Fostamatinib | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with FOSTAMATINIB | PDB:4O75 | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [2] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2RC or .2RC2 or .2RC3 or :32RC;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:87 or .A:91 or .A:92 or .A:93 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Alprazolam | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with Alprazolam | PDB:3U5J | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [4] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .08H or .08H2 or .08H3 or :308H;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Midazolam | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with Midazolam | PDB:3U5K | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [4] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .08J or .08J2 or .08J3 or :308J;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: CPI-0610 | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 bound to CPI-0610 | PDB:5HLS | ||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | No | [5] |
| PDB Sequence |
STNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .62G or .62G2 or .62G3 or :362G;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Apabetalone | Ligand Info | |||||
| Structure Description | X-ray crystal structure of bromodomain complex to 1.24 A resolution | PDB:4J3I | ||||
| Method | X-ray diffraction | Resolution | 1.24 Å | Mutation | No | [6] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1K0 or .1K02 or .1K03 or :31K0;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:144 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Volasertib | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH Volasertib | PDB:5V67 | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [7] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IBI or .IBI2 or .IBI3 or :3IBI;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: BMS-986158 | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BMS-986158, 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol | PDB:5S9R | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [8] |
| PDB Sequence |
GHMNPPPPET
50 SNPNKPKRQT60 NQLQYLLRVV70 LKTLWKHQFA80 WPFQQPVDAV90 KLNLPDYYKI 100 IKTPMDMGTI110 KKRLENNYYW120 NAQECIQDFN130 TMFTNCYIYN140 KPGDDIVLMA 150 EALEKLFLQK160 INELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YWA or .YWA2 or .YWA3 or :3YWA;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: OTX-015 | Ligand Info | |||||
| Structure Description | N-terminal bromodomain of BRD4 in complex with OTX-015 | PDB:5WMD | ||||
| Method | X-ray diffraction | Resolution | 1.27 Å | Mutation | Yes | [9] |
| PDB Sequence |
GMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPAYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6JE or .6JE2 or .6JE3 or :36JE;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:144 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Flavopiridol | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with FLAVOPIRIDOL | PDB:4O71 | ||||
| Method | X-ray diffraction | Resolution | 1.36 Å | Mutation | No | [2] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CPB or .CPB2 or .CPB3 or :3CPB;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:92 or .A:93 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: BI 2536 | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with BI 2536 | PDB:4O74 | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [2] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R78 or .R782 or .R783 or :3R78;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: PLX51107 | Ligand Info | |||||
| Structure Description | N-terminal bromodomain of BRD4 in complex with OTX-015 | PDB:5WMG | ||||
| Method | X-ray diffraction | Resolution | 1.19 Å | Mutation | Yes | [9] |
| PDB Sequence |
GMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPAYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6JF or .6JF2 or .6JF3 or :36JF;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: LY294002 | Ligand Info | |||||
| Structure Description | BRD4 (BD1) in complex with APSC-derived ligands (e.g. LY294002) | PDB:6G0D | ||||
| Method | X-ray diffraction | Resolution | 1.31 Å | Mutation | Yes | [3] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LY2 or .LY22 or .LY23 or :3LY2;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: AZD5153 | Ligand Info | |||||
| Structure Description | The first BET bromodomain of BRD4 bound to compound 13 in a bivalent manner | PDB:5KHM | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | No | [10] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XNH or .XNH2 or .XNH3 or :3XNH;style chemicals stick;color identity;select .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: GSK525762 | Ligand Info | |||||
| Structure Description | Crystal Structure of the First Bromodomain of Human Brd4 in complex with IBET inhibitor | PDB:3P5O | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [11] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EAM or .EAM2 or .EAM3 or :3EAM;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Mivebresib | Ligand Info | |||||
| Structure Description | BRD4_Bromodomain1-A1376855 | PDB:5UVW | ||||
| Method | X-ray diffraction | Resolution | 2.14 Å | Mutation | No | [12] |
| PDB Sequence |
KRQTNQLQYL
66 LRVVLKTLWK76 HQFAWPFQQP86 VDAVKLNLPD96 YYKIIKTPMD106 MGTIKKRLEN 116 NYYWNAQECI126 QDFNTMFTNC136 YIYNKPGDDI146 VLMAEALEKL156 FLQKINELP |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8NG or .8NG2 or .8NG3 or :38NG;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: PMID25408830C1 | Ligand Info | |||||
| Structure Description | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1,3-dimethyl-2-oxo-2,3- dihydro-1H-1,3-benzodiazole-5-carboxamide | PDB:4UYD | ||||
| Method | X-ray diffraction | Resolution | 1.37 Å | Mutation | No | [13] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTEET
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V1T or .V1T2 or .V1T3 or :3V1T;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: isoxazole azepine compound 3 | Ligand Info | |||||
| Structure Description | Structure of BRD4 bromodomain 1 with a dimethyl thiophene isoxazole azepine carboxamide | PDB:4LRG | ||||
| Method | X-ray diffraction | Resolution | 2.21 Å | Mutation | No | [14] |
| PDB Sequence |
GSTNPPPPET
50 SNPNKPKRQT60 NQLQYLLRVV70 LKTLWKHQFA80 WPFQQPVDAV90 KLNLPDYYKI 100 IKTPMDMGTI110 KKRLENNYYW120 NAQECIQDFN130 TMFTNCYIYN140 KPGDDIVLMA 150 EALEKLFLQK160 INELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1XB or .1XB2 or .1XB3 or :31XB;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: MS436 | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with MS436 inhibitor | PDB:4NUD | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [15] |
| PDB Sequence |
NPPPPETSNP
53 NKPKRQTNQL63 QYLLRVVLKT73 LWKHQFAWPF83 QQPVDAVKLN93 LPDYYKIIKT 103 PMDMGTIKKR113 LENNYYWNAQ123 ECIQDFNTMF133 TNCYIYNKPG143 DDIVLMAEAL 153 EKLFLQKINE163 LPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NUD or .NUD2 or .NUD3 or :3NUD;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: EM-101 | Ligand Info | |||||
| Structure Description | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH LY303511 | PDB:4CFL | ||||
| Method | X-ray diffraction | Resolution | 1.32 Å | Mutation | No | [16] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8DQ or .8DQ2 or .8DQ3 or :38DQ;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: PMID26155854C60 | Ligand Info | |||||
| Structure Description | NN-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-5-methoxypyridin-3-yl-3- methyl-8-piperidin-4-ylamino-1,2-dihydro-1,7-naphthyridin-2-one | PDB:5A5S | ||||
| Method | X-ray diffraction | Resolution | 1.36 Å | Mutation | No | [17] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHKFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NP8 or .NP82 or .NP83 or :3NP8;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:144 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: BzT-7 | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with a benzo-triazepine ligand (BzT-7) | PDB:3U5L | ||||
| Method | X-ray diffraction | Resolution | 1.39 Å | Mutation | No | [4] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .08K or .08K2 or .08K3 or :308K;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Bromosporine | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to bromosporine | PDB:6V0U | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [18] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BMF or .BMF2 or .BMF3 or :3BMF;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: MS417 | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with MS417 inhibitor | PDB:4F3I | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [19] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0S6 or .0S62 or .0S63 or :30S6;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: NU-7432 | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with NU7441 | PDB:4O72 | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [2] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2R4 or .2R42 or .2R43 or :32R4;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:132 or .A:135 or .A:136 or .A:139 or .A:140 or .A:144 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: I-BET151 | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with I-BET151(GSK1210151A) | PDB:3ZYU | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [20] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1GH or .1GH2 or .1GH3 or :31GH;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: SGC-CBP30 | Ligand Info | |||||
| Structure Description | Crystal structure of BRD4 first bromodomain in complex with SGC-CBP30 chemical probe | PDB:5BT4 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [21] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2LO or .2LO2 or .2LO3 or :32LO;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: XMD8-92 | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to XMD8-92 | PDB:7K6H | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [7] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4WG or .4WG2 or .4WG3 or :34WG;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: BI 7273 | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to BI7273 | PDB:6V1K | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [18] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5SW or .5SW2 or .5SW3 or :35SW;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:86 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: PMID25703523C7d | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with a 2-amine-9H-purine ligand | PDB:4XY9 | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [22] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .43U or .43U2 or .43U3 or :343U;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Ro5203280 | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH RO3280 | PDB:5VBP | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [7] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .79C or .79C2 or .79C3 or :379C;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146 or .A:150; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Ferulic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of BRD4 first bromodomain in complex with ferulic acid | PDB:6HOV | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [23] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FER or .FER2 or .FER3 or :3FER;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: PFI-1 | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor PFi-1 | PDB:4E96 | ||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | No | [24] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELP
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0NS or .0NS2 or .0NS3 or :30NS;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: XD14 | Ligand Info | |||||
| Structure Description | Crystal Structure of BRD4(1) bound to inhibitor XD14 | PDB:4LYW | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [25] |
| PDB Sequence |
AMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .21Q or .21Q2 or .21Q3 or :321Q;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Oxindole 94 | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with SB 202190 | PDB:4O77 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2RE or .2RE2 or .2RE3 or :32RE;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:132 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 7,8,3',4'-tetrahydroxyflavone | Ligand Info | |||||
| Structure Description | Bromodomain-containing 4 BD1 in complex with 3',4',7,8-Tetrahydroxyflavone | PDB:7C2Z | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [26] |
| PDB Sequence |
MNPPPPETSN
10 PNKPKRQTNQ20 LQYLLRVVLK30 TLWKHQFAWP40 FQQPVDAVKL50 NLPDYYKIIK 60 TPMDMGTIKK70 RLENNYYWNA80 QECIQDFNTM90 FTNCYIYNKP100 GDDIVLMAEA 110 LEKLFLQKIN120 ELPTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SQH or .SQH2 or .SQH3 or :3SQH;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:43 or .A:45 or .A:50 or .A:52 or .A:55 or .A:94 or .A:97 or .A:98 or .A:102 or .A:104; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: XD1 | Ligand Info | |||||
| Structure Description | Crystal Structure of BRD4(1) bound to Colchiceine | PDB:4LYS | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [25] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2SJ or .2SJ2 or .2SJ3 or :32SJ;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: Pyrimido-indole derivative 1 | Ligand Info | |||||
| Structure Description | BRD4 BD1 in complex with compound CF53 | PDB:6C7R | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [27] |
| PDB Sequence |
RQTNQLQYLL
67 RVVLKTLWKH77 QFAWPFQQPV87 DAVKLNLPDY97 YKIIKTPMDM107 GTIKKRLENN 117 YYWNAQECIQ127 DFNTMFTNCY137 IYNKPGDDIV147 LMAEALEKLF157 LQKINELP |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EO4 or .EO42 or .EO43 or :3EO4;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: PMID27998201-Compound-22 | Ligand Info | |||||
| Structure Description | Complex structure of nitroxoline with the first bromodomain of BRD4 | PDB:5Y1Y | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [28] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HNQ or .HNQ2 or .HNQ3 or :3HNQ;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: S,S-(2-Hydroxyethyl)Thiocysteine | Ligand Info | |||||
| Structure Description | BRD4 bromodomain 2 in complex with gamma-carboline-containing compound, number 18. | PDB:4Z93 | ||||
| Method | X-ray diffraction | Resolution | 1.27 Å | Mutation | No | [29] |
| PDB Sequence |
KVSEQLKCSG
359 ILKEMFAKKH369 AAYAWPFYKP379 VDVEALGLHD389 YDIIKHPMDM400 STIKSKLEAR 410 EYRDAQEFGA420 DVRLMFSNCY430 KYNPPDHEVV440 AMARKLQDVF450 EMRFAKMPDE 460
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:352 or .A:353 or .A:354 or .A:355 or .A:357 or .A:358 or .A:359 or .A:360 or .A:361 or .A:382 or .A:387 or .A:389 or .A:390 or .A:392 or .A:393 or .A:394 or .A:395 or .A:396 or .A:397 or .A:453 or .A:454 or .A:456 or .A:457 or .A:458; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLU352
3.024
GLN353
3.112
LEU354
3.293
LYS355
1.355
CYS357
1.348
SER358
3.184
GLY359
2.671
ILE360
1.904
LEU361
4.284
VAL382
3.056
LEU387
4.792
ASP389
3.316
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N,N'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide} | Ligand Info | |||||
| Structure Description | Crystal structure of human Bromodomain-containing protein 4 (BRD4) bromodomain with MS660 | PDB:6DNE | ||||
| Method | X-ray diffraction | Resolution | 2.96 Å | Mutation | No | [30] |
| PDB Sequence |
NPPPPETSNP
53 NKPKRQTNQL63 QYLLRVVLKT73 LWKHQFAWPF83 QQPVDAVKLN93 LPDYYKIIKT 103 PMDMGTIKKR113 LENNYYWNAQ123 ECIQDFNTMF133 TNCYIYNKPG143 DDIVLMAEAL 153 EKLFLQKINE163 LPTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H1V or .H1V2 or .H1V3 or :3H1V;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:93 or .A:94 or .A:95 or .A:96 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(7-(Difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-N-methyl-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide | Ligand Info | |||||
| Structure Description | BRD4-BD1 in complex with Cpd19 (3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-N-methyl-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide) | PDB:5VZS | ||||
| Method | X-ray diffraction | Resolution | 1.71 Å | Mutation | No | [31] |
| PDB Sequence |
STNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9U4 or .9U42 or .9U43 or :39U4;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[(2s,4r)-1-Acetyl-4-[(4-Chlorophenyl)amino]-2-Methyl-1,2,3,4-Tetrahydroquinolin-6-Yl]benzoic Acid | Ligand Info | |||||
| Structure Description | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH GSK1324726A (I-BET726) | PDB:4BJX | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [32] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .73B or .73B2 or .73B3 or :373B;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: methyl 7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carboxylate | Ligand Info | |||||
| Structure Description | BRD4-BD1 Compound6 (methyl 4-(3,5-difluoropyridin-2-yl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxylate) | PDB:7KHL | ||||
| Method | X-ray diffraction | Resolution | 1.29 Å | Mutation | No | [33] |
| PDB Sequence |
NANPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WEM or .WEM2 or .WEM3 or :3WEM;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[(2s)-1-Acetyl-4-(Furan-2-Carbonyl)-2-Methyl-1,2,3,4-Tetrahydroquinoxalin-6-Yl]-N-Methylbenzamide | Ligand Info | |||||
| Structure Description | Benzopiperazine BET bromodomain inhibitor in complex with BD1 of Brd4 | PDB:5VOM | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | No | [34] |
| PDB Sequence |
NANPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9GY or .9GY2 or .9GY3 or :39GY;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[11-({7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carbonyl}amino)undecanoyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide | Ligand Info | |||||
| Structure Description | Ternary complex of VHL/BRD4-BD1/Compound9 (4-(3,5-difluoropyridin-2-yl)-N-(11-(((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-11-oxoundecyl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxamide) | PDB:7KHH | ||||
| Method | X-ray diffraction | Resolution | 2.28 Å | Mutation | No | [33] |
| PDB Sequence |
SNANPPPPET
50 SNPNKPKRQT60 NQLQYLLRVV70 LKTLWKHQFA80 WPFQQPVDAV90 KLNLPDYYKI 100 IKTPMDMGTI110 KKRLENNYYW120 NAQECIQDFN130 TMFTNCYIYN140 KPGDDIVLMA 150 EALEKLFLQK160 INELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WEP or .WEP2 or .WEP3 or :3WEP;style chemicals stick;color identity;select .D:81 or .D:82 or .D:83 or .D:85 or .D:86 or .D:87 or .D:88 or .D:91 or .D:92 or .D:94 or .D:97 or .D:136 or .D:139 or .D:140 or .D:145 or .D:146 or .D:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Nvs-bet-1 | Ligand Info | |||||
| Structure Description | Crystal structure of BRD4-BD1 in complex with NVS-BET-1 | PDB:6ZCI | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [35] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QFN or .QFN2 or .QFN3 or :3QFN;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-Methyl-3,4-Dihydroquinazolin-2(1h)-One | Ligand Info | |||||
| Structure Description | Brd4 Bromodomain 1 complex with a fragment 3,4-Dihydro-3-methyl-2(1H)-quinazolinon | PDB:4DON | ||||
| Method | X-ray diffraction | Resolution | 1.52 Å | Mutation | No | [36] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3PF or .3PF2 or .3PF3 or :33PF;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-Bromo-2-methoxy-N-(6-methoxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-7-yl)benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure Analysis of the BRD4(1) | PDB:5Z1S | ||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | No | [37] |
| PDB Sequence |
HHHHHLVPRG
42 SNPPPPETSN52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL 92 NLPDYYKIIK102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP 142 GDDIVLMAEA152 LEKLFLQKIN162 ELP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EFM or .EFM2 or .EFM3 or :3EFM;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-bromo-N-(6-hydroxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure Analysis of the BRD4(1) | PDB:5Z1T | ||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | No | [37] |
| PDB Sequence |
HHHHHLVPRG
42 SNPPPPETSN52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL 92 NLPDYYKIIK102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP 142 GDDIVLMAEA152 LEKLFLQKIN162 ELPTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EFN or .EFN2 or .EFN3 or :3EFN;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[(1-Acetylpiperidin-4-Yl)methyl]-1-Ethyl-2-Oxo-1,2-Dihydrobenzo[cd]indole-6-Sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | PDB:5D0C | ||||
| Method | X-ray diffraction | Resolution | 1.49 Å | Mutation | No | [38] |
| PDB Sequence |
LVPRGSNPPP
47 PETSNPNKPK57 RQTNQLQYLL67 RVVLKTLWKH77 QFAWPFQQPV87 DAVKLNLPDY 97 YKIIKTPMDM107 GTIKKRLENN117 YYWNAQECIQ127 DFNTMFTNCY137 IYNKPGDDIV 147 LMAEALEKLF157 LQKINELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E0B or .E0B2 or .E0B3 or :3E0B;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(1-Ethyl-2-Oxo-1,2-Dihydrobenzo[cd]indol-6-Yl)butane-1-Sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | PDB:5CY9 | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [38] |
| PDB Sequence |
HLVPRGSNPP
46 PPETSNPNKP56 KRQTNQLQYL66 LRVVLKTLWK76 HQFAWPFQQP86 VDAVKLNLPD 96 YYKIIKTPMD106 MGTIKKRLEN116 NYYWNAQECI126 QDFNTMFTNC136 YIYNKPGDDI 146 VLMAEALEKL156 FLQKINELPT166 E
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E0A or .E0A2 or .E0A3 or :3E0A;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-cyclohexyl-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | PDB:5CQT | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [38] |
| PDB Sequence |
HHLVPRGSNP
45 PPPETSNPNK55 PKRQTNQLQY65 LLRVVLKTLW75 KHQFAWPFQQ85 PVDAVKLNLP 95 DYYKIIKTPM105 DMGTIKKRLE115 NNYYWNAQEC125 IQDFNTMFTN135 CYIYNKPGDD 145 IVLMAEALEK155 LFLQKINELP165 T
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EB3 or .EB32 or .EB33 or :3EB3;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-({[(1-Ethyl-2-Oxo-1,2-Dihydrobenzo[cd]indol-6-Yl)sulfonyl]amino}methyl)cyclopentanecarboxylic Acid | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | PDB:5COI | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [38] |
| PDB Sequence |
HHLVPRGSNP
45 PPPETSNPNK55 PKRQTNQLQY65 LLRVVLKTLW75 KHQFAWPFQQ85 PVDAVKLNLP 95 DYYKIIKTPM105 DMGTIKKRLE115 NNYYWNAQEC125 IQDFNTMFTN135 CYIYNKPGDD 145 IVLMAEALEK155 LFLQKINELP165 TE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .55K or .55K2 or .55K3 or :355K;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-[[5-[(5-bromanyl-2-methoxy-phenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]-N-(2-morpholin-4-ylethyl)ethanamide | Ligand Info | |||||
| Structure Description | Crystal Structure Analysis of the BRD4 | PDB:5Y93 | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [39] |
| PDB Sequence |
HHHHHLVPRG
42 SNPPPPETSN52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL 92 NLPDYYKIIK102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP 142 GDDIVLMAEA152 LEKLFLQKIN162 ELP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8Q9 or .8Q92 or .8Q93 or :38Q9;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:93 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-bromo-N-(2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure Analysis of the BRD4 | PDB:5Z1R | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [37] |
| PDB Sequence |
HHHHHLVPRG
42 SNPPPPETSN52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL 92 NLPDYYKIIK102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP 142 GDDIVLMAEA152 LEKLFLQKIN162 ELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EFL or .EFL2 or .EFL3 or :3EFL;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Methyl 2-[(1-Ethyl-2-Oxo-1,2-Dihydrobenzo[cd]indol-6-Yl)sulfamoyl]benzoate | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | PDB:5CS8 | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [38] |
| PDB Sequence |
HHHHHLVPRG
42 SNPPPPETSN52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL 92 NLPDYYKIIK102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP 142 GDDIVLMAEA152 LEKLFLQKIN162 ELP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EB8 or .EB82 or .EB83 or :3EB8;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-Cycloheptyl-1-Ethyl-2-Oxo-1,2-Dihydrobenzo[cd]indole-6-Sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | PDB:5CPE | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [38] |
| PDB Sequence |
HLVPRGSNPP
46 PPETSNPNKP56 KRQTNQLQYL66 LRVVLKTLWK76 HQFAWPFQQP86 VDAVKLNLPD 96 YYKIIKTPMD106 MGTIKKRLEN116 NYYWNAQECI126 QDFNTMFTNC136 YIYNKPGDDI 146 VLMAEALEKL156 FLQKINELPT166
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EB2 or .EB22 or .EB23 or :3EB2;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 5-bromanyl-2-methoxy-N-(3-methyl-6-oxidanyl-1,2-benzoxazol-5-yl)benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure Analysis of the BRD4 | PDB:5Y8W | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [39] |
| PDB Sequence |
GSNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8PU or .8PU2 or .8PU3 or :38PU;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R)-1-phenylethyl]benzo[cd]indol-2-one | Ligand Info | |||||
| Structure Description | Crystal Structure Analysis of the BRD4 | PDB:7DHS | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [40] |
| PDB Sequence |
LVPRGSNPPP
47 PETSNPNKPK57 RQTNQLQYLL67 RVVLKTLWKH77 QFAWPFQQPV87 DAVKLNLPDY 97 YKIIKTPMDM107 GTIKKRLENN117 YYWNAQECIQ127 DFNTMFTNCY137 IYNKPGDDIV 147 LMAEALEKLF157 LQKINELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H8C or .H8C2 or .H8C3 or :3H8C;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-ethyl-N-(4-fluorophenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | PDB:5CP5 | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [38] |
| PDB Sequence |
PRGSNPPPPE
49 TSNPNKPKRQ59 TNQLQYLLRV69 VLKTLWKHQF79 AWPFQQPVDA89 VKLNLPDYYK 99 IIKTPMDMGT109 IKKRLENNYY119 WNAQECIQDF129 NTMFTNCYIY139 NKPGDDIVLM 149 AEALEKLFLQ159 KINELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EB0 or .EB02 or .EB03 or :3EB0;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(3-ethyl-6-methoxybenzo[d]isoxazol-5-yl)-2-methoxybenzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor ZJ12 | PDB:7V1U | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [41] |
| PDB Sequence |
HLVPRGSNPP
46 PPETSNPNKP56 KRQTNQLQYL66 LRVVLKTLWK76 HQFAWPFQQP86 VDAVKLNLPD 96 YYKIIKTPMD106 MGTIKKRLEN116 NYYWNAQECI126 QDFNTMFTNC136 YIYNKPGDDI 146 VLMAEALEKL156 FLQKINELPT166 E
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5E3 or .5E32 or .5E33 or :35E3;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[2-ethyl-6-(4-methylpiperazin-1-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2,4-difluorobenzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor SLP-50 | PDB:7WL4 | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [42] |
| PDB Sequence |
VPRGSNPPPP
48 ETSNPNKPKR58 QTNQLQYLLR68 VVLKTLWKHQ78 FAWPFQQPVD88 AVKLNLPDYY 98 KIIKTPMDMG108 TIKKRLENNY118 YWNAQECIQD128 FNTMFTNCYI138 YNKPGDDIVL 148 MAEALEKLFL158 QKINELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JFU or .JFU2 or .JFU3 or :3JFU;style chemicals stick;color identity;select .A:79 or .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:148 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-bromanyl-N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure Analysis of the BRD4 | PDB:5Y8Z | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [39] |
| PDB Sequence |
GSNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8Q3 or .8Q32 or .8Q33 or :38Q3;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-bromanyl-2-methoxy-N-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure Analysis of the BRD4 | PDB:5Y8Y | ||||
| Method | X-ray diffraction | Resolution | 1.87 Å | Mutation | No | [39] |
| PDB Sequence |
HHHHHLVPRG
42 SNPPPPETSN52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL 92 NLPDYYKIIK102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP 142 GDDIVLMAEA152 LEKLFLQKIN162 ELP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8PX or .8PX2 or .8PX3 or :38PX;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N,1-diethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | PDB:5CRM | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [38] |
| PDB Sequence |
HHHHHLVPRG
42 SNPPPPETSN52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL 92 NLPDYYKIIK102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP 142 GDDIVLMAEA152 LEKLFLQKIN162 ELP
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EB5 or .EB52 or .EB53 or :3EB5;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-bromanyl-2-methoxy-N-[3-methyl-6-(methylamino)-1,2-benzoxazol-5-yl]benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure Analysis of the BRD4 | PDB:5Y94 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [39] |
| PDB Sequence |
GSNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8QC or .8QC2 or .8QC3 or :38QC;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-Chloro-N-(1-Ethyl-2-Oxo-1,2-Dihydrobenzo[cd]indol-6-Yl)-4-Fluorobenzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | PDB:5CRZ | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | No | [38] |
| PDB Sequence |
HHHHHLVPRG
42 SNPPPPETSN52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL 92 NLPDYYKIIK102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP 142 GDDIVLMAEA152 LEKLFLQKIN162 ELP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EB7 or .EB72 or .EB73 or :3EB7;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(3-ethyl-6-methoxybenzo[d]isoxazol-5-yl)-4-methoxybenzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 33 | PDB:7V2J | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | No | [41] |
| PDB Sequence |
HHHLVPRGSN
44 PPPPETSNPN54 KPKRQTNQLQ64 YLLRVVLKTL74 WKHQFAWPFQ84 QPVDAVKLNL 94 PDYYKIIKTP104 MDMGTIKKRL114 ENNYYWNAQE124 CIQDFNTMFT134 NCYIYNKPGD 144 DIVLMAEALE154 KLFLQKINEL164 P
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5FZ or .5FZ2 or .5FZ3 or :35FZ;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(1-Ethyl-2-Oxo-1,2-Dihydrobenzo[cd]indol-6-Yl)benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | PDB:5CTL | ||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | No | [38] |
| PDB Sequence |
HHHHHLVPRG
42 SNPPPPETSN52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL 92 NLPDYYKIIK102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP 142 GDDIVLMAEA152 LEKLFLQKIN162 ELP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EB9 or .EB92 or .EB93 or :3EB9;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor Y13157 | PDB:7WJS | ||||
| Method | X-ray diffraction | Resolution | 2.73 Å | Mutation | No | [43] |
| PDB Sequence |
QTNQLQYLLR
68 VVLKTLWKHQ78 FAWPFQQPVD88 AVKLNLPDYY98 KIIKTPMDMG108 TIKKRLENNY 118 YWNAQECIQD128 FNTMFTNCYI138 YNKPGDDIVL148 MAEALEKLFL158 QKINELPT |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JFL or .JFL2 or .JFL3 or :3JFL;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(2-cyclopentyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor Y13153 | PDB:7WKY | ||||
| Method | X-ray diffraction | Resolution | 2.83 Å | Mutation | No | [43] |
| PDB Sequence |
RQTNQLQYLL
67 RVVLKTLWKH77 QFAWPFQQPV87 DAVKLNLPDY97 YKIIKTPMDM107 GTIKKRLENN 117 YYWNAQECIQ127 DFNTMFTNCY137 IYNKPGDDIV147 LMAEALEKLF157 LQKINELPT |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JFR or .JFR2 or .JFR3 or :3JFR;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(4-Hydroxy-3,5-Dimethylphenyl)-7-Methyl-5,6,7,8-Tetrahydropyrido[4',3':4,5]thieno[2,3-D]pyrimidin-4(3h)-One | Ligand Info | |||||
| Structure Description | Crystal structure of hBRD4 in complex with BL-BI06 reveals a novel synthesized inhibitor that induces Beclin1-independent/ATG5-dependent autophagic cell death in breast cancer | PDB:4ZW1 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [44] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4V1 or .4V12 or .4V13 or :34V1;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2R)-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-1,4-benzoxazin-3-one | Ligand Info | |||||
| Structure Description | Crystal Structure Analysis of the BRD4 | PDB:5YQX | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [45] |
| PDB Sequence |
GSNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E0K or .E0K2 or .E0K3 or :3E0K;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Ethyl 4-[5-(Morpholin-4-Yl)-7-Oxo-7h-Thieno[3,2-B]pyran-3-Yl]benzoate | Ligand Info | |||||
| Structure Description | BRD4 first bromodomain (BD1) in complex with dual PI3 kinase (PI3K) inhibitor SF2535 | PDB:5U2E | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [46] |
| PDB Sequence |
STNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEETEI171 M
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .837 or .8372 or .8373 or :3837;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: N-Hydroxy-4-[5-(Morpholin-4-Yl)-7-Oxo-7h-Thieno[3,2-B]pyran-3-Yl]benzamide | Ligand Info | |||||
| Structure Description | BRD4 first bromodomain (BD1) in complex with dual PI3 kinase (PI3K) inhibitor SF2558HA | PDB:5U2F | ||||
| Method | X-ray diffraction | Resolution | 2.52 Å | Mutation | No | [46] |
| PDB Sequence |
TNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTEETEIM172 I
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .82Y or .82Y2 or .82Y3 or :382Y;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 5-chloranyl-2-methoxy-N-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure Analysis of the BRD4 | PDB:5Y8C | ||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | No | [39] |
| PDB Sequence |
HHHHHLVPRG
42 SNPPPPETSN52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL 92 NLPDYYKIIK102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP 142 GDDIVLMAEA152 LEKLFLQKIN162 ELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8P9 or .8P92 or .8P93 or :38P9;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3,4,5-trimethoxy-N-[2-(2-thienyl)ethyl]benzamide | Ligand Info | |||||
| Structure Description | Trimethoxy-ring inhibitor in complex with the first bromodomain of BRD4 | PDB:5H21 | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [47] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RMR or .RMR2 or .RMR3 or :3RMR;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: N-methyl-N-{3-[(2-oxo-2H-chromen-4-yl)amino]propyl}-2-thiophenecarboxamide | Ligand Info | |||||
| Structure Description | Complex structure of the first bromodomain of BRD4 with an inhibitor that containing a 2H-chromen-2-one ring | PDB:5WUU | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [48] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7UU or .7UU2 or .7UU3 or :37UU;style chemicals stick;color identity;select .A:81 or .A:82 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:144 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-5-morpholino-7H-thieno[3,2-b]pyran-7-one | Ligand Info | |||||
| Structure Description | BRD4 first bromodomain (BD1) in complex with dual PI3 kinase inhibitor SF2523 | PDB:5U28 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [46] |
| PDB Sequence |
ANPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTEETEIM172 IVQA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .82V or .82V2 or .82V3 or :382V;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 7-cyclopentyl-N,N-dimethyl-2-({4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide | Ligand Info | |||||
| Structure Description | BRD4 Bromodomain 1 in complex with triple CDK4/6-PI3K-BET inhibitor | PDB:6WW8 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [49] |
| PDB Sequence |
TNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTEETEIM172 I
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YR0 or .YR02 or .YR03 or :3YR0;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Deuterium Oxide | Ligand Info | |||||
| Structure Description | Joint nentron and X-ray structure of BRD4 in complex with colchicin | PDB:6AJZ | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [1] |
| PDB Sequence |
MHHHHHHMST
43 NPPPPETSNP53 NKPKRQTNQL63 QYLLRVVLKT73 LWKHQFAWPF83 QQPVDAVKLN 93 LPDYYKIIKT103 PMDMGTIKKR113 LENNYYWNAQ123 ECIQDFNTMF133 TNCYIYNKPG 143 DDIVLMAEAL153 EKLFLQKINE163 LPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DOD or .DOD2 or .DOD3 or :3DOD;style chemicals stick;color identity;select .A:34 or .A:35 or .A:36 or .A:37 or .A:41 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:48 or .A:49 or .A:50 or .A:51 or .A:52 or .A:53 or .A:55 or .A:56 or .A:57 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:65 or .A:67 or .A:68 or .A:69 or .A:73 or .A:74 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:80 or .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:92 or .A:93 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:100 or .A:101 or .A:102 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:111 or .A:112 or .A:113 or .A:114 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:124 or .A:125 or .A:127 or .A:128 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136 or .A:137 or .A:138 or .A:139 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:151 or .A:152 or .A:153 or .A:154 or .A:155 or .A:156 or .A:157 or .A:158 or .A:159 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:166; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET34
2.483
HIS35
3.268
HIS36
2.101
HIS37
4.022
MET41
3.043
SER42
2.379
THR43
1.997
ASN44
2.070
PRO45
2.498
PRO46
1.932
PRO47
2.359
PRO48
2.159
GLU49
2.102
THR50
2.219
SER51
2.055
ASN52
1.962
PRO53
2.893
LYS55
1.877
PRO56
2.411
LYS57
2.266
ARG58
2.446
GLN59
2.130
THR60
1.637
ASN61
2.051
GLN62
2.203
LEU63
2.625
GLN64
3.119
TYR65
2.762
LEU67
3.708
ARG68
2.595
VAL69
3.149
THR73
2.083
LEU74
3.896
TRP75
1.771
LYS76
2.407
HIS77
2.081
GLN78
1.932
PHE79
3.645
ALA80
2.801
TRP81
2.535
PRO82
1.797
PHE83
2.252
GLN84
2.649
GLN85
1.834
PRO86
2.048
VAL87
2.058
ASP88
2.294
ALA89
2.397
VAL90
2.423
LYS91
1.967
LEU92
1.983
ASN93
2.761
LEU94
2.012
PRO95
2.821
ASP96
2.378
TYR97
1.872
TYR98
2.039
LYS99
2.539
ILE100
3.232
ILE101
2.471
LYS102
1.975
THR103
1.929
PRO104
1.837
MET105
1.747
ASP106
1.856
MET107
4.746
GLY108
3.019
THR109
1.938
LYS111
3.062
LYS112
2.545
ARG113
2.078
LEU114
2.946
GLU115
3.174
ASN116
3.870
ASN117
2.484
TYR118
2.819
TYR119
2.181
TRP120
2.280
ASN121
2.351
ALA122
2.227
GLN123
2.238
GLU124
2.536
CYS125
4.414
GLN127
2.756
ASP128
1.870
ASN130
2.725
THR131
2.074
MET132
1.924
PHE133
4.012
THR134
3.057
ASN135
2.346
CYS136
2.583
TYR137
2.222
ILE138
3.337
TYR139
2.771
ASN140
2.474
LYS141
2.454
PRO142
1.749
GLY143
2.514
ASP144
1.693
ASP145
2.085
ILE146
2.124
VAL147
2.336
LEU148
1.983
MET149
3.950
GLU151
1.875
ALA152
2.752
LEU153
4.563
GLU154
3.073
LYS155
2.591
LEU156
2.670
PHE157
3.355
LEU158
2.590
GLN159
2.762
LYS160
1.800
ILE161
2.949
ASN162
2.701
GLU163
1.758
LEU164
3.114
PRO165
2.682
THR166
2.507
|
|||||
| Ligand Name: Isoliquiritigenin | Ligand Info | |||||
| Structure Description | Crystal structure of BRD4 in complex with isoliquiritigenin and DMSO (Cocktail No. 3) | PDB:6AJV | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [1] |
| PDB Sequence |
MHHHHHHMST
43 NPPPPETSNP53 NKPKRQTNQL63 QYLLRVVLKT73 LWKHQFAWPF83 QQPVDAVKLN 93 LPDYYKIIKT103 PMDMGTIKKR113 LENNYYWNAQ123 ECIQDFNTMF133 TNCYIYNKPG 143 DDIVLMAEAL153 EKLFLQKINE163 LPT
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HCC or .HCC2 or .HCC3 or :3HCC;style chemicals stick;color identity;select .A:81 or .A:82 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2',4'-Dihydroxy-2-methoxychalcone | Ligand Info | |||||
| Structure Description | Crystal structure of BRD4 in complex with 2',4'-dihydroxy-2-methoxychalcone | PDB:6AJY | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [1] |
| PDB Sequence |
MHHHHHHMST
43 NPPPPETSNP53 NKPKRQTNQL63 QYLLRVVLKT73 LWKHQFAWPF83 QQPVDAVKLN 93 LPDYYKIIKT103 PMDMGTIKKR113 LENNYYWNAQ123 ECIQDFNTMF133 TNCYIYNKPG 143 DDIVLMAEAL153 EKLFLQKINE163 LPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A0R or .A0R2 or .A0R3 or :3A0R;style chemicals stick;color identity;select .A:81 or .A:82 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(2-{2-[(2E)-3-(2,5-Dimethoxyphenyl)prop-2-enoyl]-4,5-dimethoxyphenyl}ethyl)acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of BRD4 in complex with 16D10 | PDB:7FH2 | ||||
| Method | X-ray diffraction | Resolution | 2.49 Å | Mutation | No | [50] |
| PDB Sequence |
TNPPPPETSN
52 PQTNQLQYLL67 RVVLKTLWKH77 QFAWPFQQPV87 DAVKLNLPDY97 YKIIKTPMDM 107 GTIKKRLENN117 YYWNAQECIQ127 DFNTMFTNCY137 IYNKPGDDIV147 LMAEALEKLF 157 LQKINELP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4JI or .4JI2 or .4JI3 or :34JI;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:144 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 7-[7-oxo-5-(piperazin-1-yl)-7H-thieno[3,2-b]pyran-3-yl]-N-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide | Ligand Info | |||||
| Structure Description | BRD4 Bromodomain 1 in complex with multi-action inhibitor SRX3212P | PDB:6X7B | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [51] |
| PDB Sequence |
SNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTEETEIM172 IVQA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZVP or .ZVP2 or .ZVP3 or :3ZVP;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 7-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide | Ligand Info | |||||
| Structure Description | BRD4 Bromodomain 1 in complex with multi-action inhibitor SRX3212 | PDB:6X7C | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [51] |
| PDB Sequence |
NPPPPETSNP
53 NKPKRQTNQL63 QYLLRVVLKT73 LWKHQFAWPF83 QQPVDAVKLN93 LPDYYKIIKT 103 PMDMGTIKKR113 LENNYYWNAQ123 ECIQDFNTMF133 TNCYIYNKPG143 DDIVLMAEAL 153 EKLFLQKINE163 LPTEETE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KV9 or .KV92 or .KV93 or :3KV9;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(piperazin-1-yl)-7H-thieno[3,2-b]pyran-7-one | Ligand Info | |||||
| Structure Description | BRD4 Bromodomain 1 in complex with multi-action inhibitor SF2523P | PDB:6X7D | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [51] |
| PDB Sequence |
NPPPPETSNP
53 NKPKRQTNQL63 QYLLRVVLKT73 LWKHQFAWPF83 QQPVDAVKLN93 LPDYYKIIKT 103 PMDMGTIKKR113 LENNYYWNAQ123 ECIQDFNTMF133 TNCYIYNKPG143 DDIVLMAEAL 153 EKLFLQKINE163 LPTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UT4 or .UT42 or .UT43 or :3UT4;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N,N'-(decane-1,10-diyl)bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide} | Ligand Info | |||||
| Structure Description | Crystal structure of human Bromodomain-containing protein 4 (BRD4) bromodomain with MS645 | PDB:6DJC | ||||
| Method | X-ray diffraction | Resolution | 1.46 Å | Mutation | No | [30] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTEETEIM172 I
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CF6 or .CF62 or .CF63 or :3CF6;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine | Ligand Info | |||||
| Structure Description | BRD4 BD2 in complex with compound CE277 | PDB:6C7Q | ||||
| Method | X-ray diffraction | Resolution | 1.51 Å | Mutation | No | [27] |
| PDB Sequence |
KVSEQLKCSG
359 ILKEMFAKKH369 AAYAWPFYKP379 VDVEALGLHD389 YDIIKHPMDM400 STIKSKLEAR 410 EYRDAQEFGA420 DVRLMFSNCY430 KYNPPDHEVV440 AMARKLQDVF450 EMRFAKMPDE 460
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EO1 or .EO12 or .EO13 or :3EO1;style chemicals stick;color identity;select .A:374 or .A:375 or .A:376 or .A:380 or .A:385 or .A:387 or .A:390 or .A:428 or .A:429 or .A:432 or .A:433 or .A:437 or .A:438 or .A:439 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 7-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-6-Methoxy-2-Methyl-4-(Quinolin-4-Yl)-9h-Pyrimido[4,5-B]indole | Ligand Info | |||||
| Structure Description | BRD4 bromodomain 2 in complex with CD161 | PDB:5UOO | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [52] |
| PDB Sequence |
SKVSEQLKCS
358 GILKEMFAKK368 HAAYAWPFYK378 PVDVEALGLH388 DYDIIKHPMD399 MSTIKSKLEA 409 REYRDAQEFG419 ADVRLMFSNC429 YKYNPPDHEV439 VAMARKLQDV449 FEMRFAKMPD 459 E
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8FV or .8FV2 or .8FV3 or :38FV;style chemicals stick;color identity;select .A:374 or .A:375 or .A:376 or .A:378 or .A:379 or .A:380 or .A:385 or .A:387 or .A:390 or .A:428 or .A:429 or .A:432 or .A:433 or .A:437 or .A:438 or .A:439 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (6S+6S)-Peg7 | Ligand Info | |||||
| Structure Description | Bivalent BET Bromodomain Inhibition | PDB:5JWM | ||||
| Method | X-ray diffraction | Resolution | 1.71 Å | Mutation | No | [53] |
| PDB Sequence |
VSEQLKCCSG
359 ILKEMFAKKH369 AAYAWPFYKP379 VDVEALGLHD389 YCDIIKHPMD399 MSTIKSKLEA 409 REYRDAQEFG419 ADVRLMFSNC429 YKYNPPDHEV439 VAMARKLQDV449 FEMRFAKMPD 459
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6ON or .6ON2 or .6ON3 or :36ON;style chemicals stick;color identity;select .A:370 or .A:371 or .A:374 or .A:375 or .A:376 or .A:377 or .A:378 or .A:380 or .A:381 or .A:384 or .A:385 or .A:387 or .A:390 or .A:425 or .A:429 or .A:432 or .A:433 or .A:434 or .A:437 or .A:438 or .A:439 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA370
4.430
ALA371
2.874
TRP374
2.431
PRO375
2.278
PHE376
2.765
TYR377
4.614
LYS378
4.886
VAL380
2.422
ASP381
4.567
ALA384
4.518
LEU385
2.251
|
|||||
| Ligand Name: (2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide | Ligand Info | |||||
| Structure Description | The PROTAC MZ1 in complex with the second bromodomain of Brd4 and pVHL:ElonginC:ElonginB | PDB:5T35 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [54] |
| PDB Sequence |
KVSEQLKCCS
358 GILKEMFAKK368 HAAYAWPFYK378 PVDVEALGLH388 DYCDIIKHPM398 DMSTIKSKLE 408 AREYRDAQEF418 GADVRLMFSN428 CYKYNPPDHE438 VVAMARKLQD448 VFEMRFAKMP 458 D
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .759 or .7592 or .7593 or :3759;style chemicals stick;color identity;select .A:374 or .A:375 or .A:376 or .A:380 or .A:383 or .A:384 or .A:385 or .A:386 or .A:387 or .A:390 or .A:429 or .A:432 or .A:433 or .A:437 or .A:438 or .A:439 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[(5S,7R,11S,23S)-11-tert-butyl-7-hydroxy-34-(4-methyl-1,3-thiazol-5-yl)-4,10,13-trioxo-15,18,21,25,28,31-hexaoxa-3,9,12-triazatricyclo[30.4.0.05,9]hexatriaconta-1(32),33,35-trien-23-yl]-2-[(7S,9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-9-yl]acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of macrocyclic PROTAC 1 in complex with the second bromodomain of human Brd4 and pVHL:ElonginC:ElonginB | PDB:6SIS | ||||
| Method | X-ray diffraction | Resolution | 3.50 Å | Mutation | No | [55] |
| PDB Sequence |
KVSEQLKCCS
358 GILKEMFAKK368 HAAYAWPFYK378 PVDVEALGLH388 DYCDIIKHPM398 DMSTIKSKLE 408 AREYRDAQEF418 GADVRLMFSN428 CYKYNPPDHE438 VVAMARKLQD448 VFEMRFAKMP 458 D
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LFE or .LFE2 or .LFE3 or :3LFE;style chemicals stick;color identity;select .A:374 or .A:375 or .A:376 or .A:379 or .A:380 or .A:383 or .A:384 or .A:385 or .A:386 or .A:387 or .A:388 or .A:390 or .A:429 or .A:432 or .A:433 or .A:437 or .A:438 or .A:439 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 2-{3,5-Dimethyl-4-[2-(Pyrrolidin-1-Yl)ethoxy]phenyl}-5,7-Dimethoxyquinazolin-4(3h)-One | Ligand Info | |||||
| Structure Description | X-ray crystal structure of human BRD4(BD1) in complex with RVX297 to 1.12 A resolution | PDB:5DW2 | ||||
| Method | X-ray diffraction | Resolution | 1.12 Å | Mutation | No | [56] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5GD or .5GD2 or .5GD3 or :35GD;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:144 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-(4-{[(3-chlorophenyl)methyl]amino}-2-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}quinazolin-6-yl)-1-methylpyridin-2(1H)-one | Ligand Info | |||||
| Structure Description | Crystal structure of human BRD4(1) in complex with CN750 | PDB:6E4A | ||||
| Method | X-ray diffraction | Resolution | 1.26 Å | Mutation | No | [57] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HRY or .HRY2 or .HRY3 or :3HRY;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:144 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(5-Phenylpyridin-3-Yl)carbonyl]-3,4-Dihydroquinoxalin-2(1h)-One | Ligand Info | |||||
| Structure Description | Crystal structure of human BRD4(1) in complex with 4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one (compound 19d) | PDB:4YH4 | ||||
| Method | X-ray diffraction | Resolution | 1.33 Å | Mutation | No | [58] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y81 or .Y812 or .Y813 or :3Y81;style chemicals stick;color identity;select .A:81 or .A:82 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-({4-[(1R)-1-hydroxyethyl]phenyl}methyl)pyridin-2(1H)-one | Ligand Info | |||||
| Structure Description | BRD4(BD1) complexed with 3219 | PDB:6CZU | ||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | No | [59] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEETE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FP7 or .FP72 or .FP73 or :3FP7;style chemicals stick;color identity;select .A:79 or .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one | Ligand Info | |||||
| Structure Description | Crystal structure of human BRD4(1) in complex with 4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one (compound 19a) | PDB:4YH3 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [58] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEET
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y80 or .Y802 or .Y803 or :3Y80;style chemicals stick;color identity;select .A:81 or .A:82 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2(1H)-one | Ligand Info | |||||
| Structure Description | BRD4(BD1) complexed with 2759 | PDB:6CZV | ||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | No | [59] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FOY or .FOY2 or .FOY3 or :3FOY;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-(4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl}-1H-pyrazol-1-yl)-2-methylpropan-2-ol | Ligand Info | |||||
| Structure Description | Crystal structure of human BRD4(1) in complex with CN210 (compound 19) | PDB:6MAU | ||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | No | [60] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEET
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JBS or .JBS2 or .JBS3 or :3JBS;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-Methyl-4-phenylisoxazol-5-amine | Ligand Info | |||||
| Structure Description | Structure of BRD4 bromodomain 1 with a 3-methyl-4-phenylisoxazol-5-amine fragment | PDB:4LR6 | ||||
| Method | X-ray diffraction | Resolution | 1.29 Å | Mutation | No | [14] |
| PDB Sequence |
STNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPT
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1XA or .1XA2 or .1XA3 or :31XA;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 bound to benzoisoxazoloazepine 3 | PDB:5HM0 | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [5] |
| PDB Sequence |
STNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .62V or .62V2 or .62V3 or :362V;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-Benzyl-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene | Ligand Info | |||||
| Structure Description | BRD4 bromodomain 1 in complex with HYB157 | PDB:6DL2 | ||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | No | [61] |
| PDB Sequence |
SNANPPPPET
50 SNPNKPKRQT60 NQLQYLLRVV70 LKTLWKHQFA80 WPFQQPVDAV90 KLNLPDYYKI 100 IKTPMDMGTI110 KKRLENNYYW120 NAQECIQDFN130 TMFTNCYIYN140 KPGDDIVLMA 150 EALEKLFLQK160 INELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GUJ or .GUJ2 or .GUJ3 or :3GUJ;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6'-(4-chlorophenyl)-1'-methyl-8'-(1-methyl-1H-pyrazol-4-yl)spiro[cyclopropane-1,4'-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine] | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 with benzodiazepine inhibitor | PDB:6WVX | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [62] |
| PDB Sequence |
GSMNPPPPET
50 SNPNKPKRQT60 NQLQYLLRVV70 LKTLWKHQFA80 WPFQQPVDAV90 KLNLPDYYKI 100 IKTPMDMGTI110 KKRLENNYYW120 NAQECIQDFN130 TMFTNCYIYN140 KPGDDIVLMA 150 EALEKLFLQK160 INELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UDV or .UDV2 or .UDV3 or :3UDV;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BMT-206059 AKA 2-{(3M)-3-(1,4-DIMETHYL-1H-1,2,3-TRIAZOL-5-YL)-8-FLUORO-5-[(S)-(OXAN-4-YL)(PHENYL)METHYL]-5H-PYRIDO[3,2-b]INDOL-7-YL}PROPAN-2-OL, TRIPLY DEUTERATED ON THE 4-METHYL GROUP | PDB:7UZN | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [63] |
| PDB Sequence |
GHMNPPPPET
50 SNPNKPKRQT60 NQLQYLLRVV70 LKTLWKHQFA80 WPFQQPVDAV90 KLNLPDYYKI 100 IKTPMDMGTI110 KKRLENNYYW120 NAQECIQDFN130 TMFTNCYIYN140 KPGDDIVLMA 150 EALEKLFLQK160 INELP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PQF or .PQF2 or .PQF3 or :3PQF;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149 or .A:150; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol | PDB:7MCE | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [64] |
| PDB Sequence |
HMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YWY or .YWY2 or .YWY3 or :3YWY;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:144 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide | PDB:5S9Q | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [8] |
| PDB Sequence |
HMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YW7 or .YW72 or .YW73 or :3YW7;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide | PDB:5S9P | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [8] |
| PDB Sequence |
GHMNPPPPET
50 SNPNKPKRQT60 NQLQYLLRVV70 LKTLWKHQFA80 WPFQQPVDAV90 KLNLPDYYKI 100 IKTPMDMGTI110 KKRLENNYYW120 NAQECIQDFN130 TMFTNCYIYN140 KPGDDIVLMA 150 EALEKLFLQK160 INELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YW4 or .YW42 or .YW43 or :3YW4;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol | PDB:7MCF | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | No | [65] |
| PDB Sequence |
RQTNQLQYLL
67 RVVLKTLWKH77 QFAWPFQQPV87 DAVKLNLPDY97 YKIIKTPMDM107 GTIKKRLENN 117 YYWNAQECIQ127 DFNTMFTNCY137 IYNKPGDDIV147 LMAEALEKLF157 LQKINELP |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YX4 or .YX42 or .YX43 or :3YX4;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:123 or .A:126 or .A:127 or .A:129 or .A:130 or .A:133 or .A:134 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149 or .A:154 or .A:157 or .A:158 or .A:161 or .A:162; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP81
2.842
PRO82
3.068
PHE83
2.828
GLN85
3.804
VAL87
3.108
LYS91
3.919
LEU92
3.419
LEU94
3.253
TYR97
4.095
GLN123
3.399
ILE126
2.953
GLN127
4.856
PHE129
3.352
ASN130
2.555
|
|||||
| Ligand Name: Olinone | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with Olinone | PDB:4QB3 | ||||
| Method | X-ray diffraction | Resolution | 0.94 Å | Mutation | No | [66] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .30M or .30M2 or .30M3 or :330M;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:144 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide | Ligand Info | |||||
| Structure Description | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR #17 | PDB:6FO5 | ||||
| Method | X-ray diffraction | Resolution | 0.95 Å | Mutation | No | [67] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DZH or .DZH2 or .DZH3 or :3DZH;style chemicals stick;color identity;select .A:79 or .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-[(6s)-4-(4-Chlorophenyl)-2,3,9-Trimethyl-6h-Thieno[3,2-F][1,2,4]triazolo[4,3-A][1,4]diazepin-6-Yl]-N-(4-{[({2-[(3s)-2,6-Dioxopiperidin-3-Yl]-1,3-Dioxo-2,3-Dihydro-1h-Isoindol-4-Yl}oxy)acetyl]amino}butyl)acetamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the BRD4a/DB-2-190 complex | PDB:4ZC9 | ||||
| Method | X-ray diffraction | Resolution | 0.99 Å | Mutation | No | [68] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4MW or .4MW2 or .4MW3 or :34MW;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [1-[4-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]phenyl]piperidin-4-yl]-trimethyl-azanium | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of BRD4 in complex with RT56 | PDB:6I7Y | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [69] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H7E or .H7E2 or .H7E3 or :3H7E;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 2-[(6S,10S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-[(pyridin-2-yl)methyl]acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with SJ001010551-2 | PDB:7RN2 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [70] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5ZQ or .5ZQ2 or .5ZQ3 or :35ZQ;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 8-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[(4-chlorophenyl)methyl]-7-ethylpurine-2,6-dione | Ligand Info | |||||
| Structure Description | First domain of human bromodomain BRD4 in complex with inhibitor 8-(5-Amino-1H-[1,2,4]triazol-3-ylsulfanylmethyl)-3-(4-chlorobenzyl)-7-ethyl-3,7-dihydropurine-2,6-dione | PDB:5EI4 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [71] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5NV or .5NV2 or .5NV3 or :35NV;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Rideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with the dual inhibitor TW9 | PDB:6YQN | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [72] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P8T or .P8T2 or .P8T3 or :3P8T;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-[1-[(2S)-1-methoxypropan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]imidazo[4,5-c]pyridin-2-yl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 4 | PDB:6XUZ | ||||
| Method | X-ray diffraction | Resolution | 1.07 Å | Mutation | No | [73] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O1W or .O1W2 or .O1W3 or :3O1W;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:132 or .A:135 or .A:136 or .A:139 or .A:140 or .A:144 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]-N'-hydroxyoctanediamide | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with the dual inhibitor TW12 | PDB:6YQO | ||||
| Method | X-ray diffraction | Resolution | 1.07 Å | Mutation | No | [72] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P8Q or .P8Q2 or .P8Q3 or :3P8Q;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (4R)-4-[(1R)-1-[7-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 1 | PDB:6XVC | ||||
| Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | No | [73] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O32 or .O322 or .O323 or :3O32;style chemicals stick;color identity;select .B:81 or .B:82 or .B:83 or .B:85 or .B:87 or .B:88 or .B:92 or .B:94 or .B:97 or .B:132 or .B:136 or .B:139 or .B:140 or .B:145 or .B:146 or .B:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (S)-tert-butyl(3-(2-(6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepin-4-yl)acetamido)propyl)carbamate | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of BRD4 in complex with a benzodiazepine ligand | PDB:6S25 | ||||
| Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | No | [74] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KSZ or .KSZ2 or .KSZ3 or :3KSZ;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-2-[2-(4-Methoxyphenyl)ethyl]-1-[2-(Morpholin-4-Yl)ethyl]-1h-Benzimidazole | Ligand Info | |||||
| Structure Description | Selective pharmacological inhibition of the CREB binding protein bromodomain regulates inflammatory cytokines in macrophages and RGS4 in neurons | PDB:5CFW | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [75] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .53W or .53W2 or .53W3 or :353W;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-(1-[1,1-di(pyridin-2-yl)ethyl]-6-{1-methyl-6-oxo-5-[(piperidin-4-yl)amino]-1,6-dihydropyridin-3-yl}-1H-indol-4-yl)ethanesulfonamide | Ligand Info | |||||
| Structure Description | Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with YF3-126 | PDB:7JKY | ||||
| Method | X-ray diffraction | Resolution | 1.16 Å | Mutation | No | [76] |
| PDB Sequence |
LENPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YF6 or .YF62 or .YF63 or :3YF6;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]ethanesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to NC-II-259 | PDB:7MRA | ||||
| Method | X-ray diffraction | Resolution | 1.16 Å | Mutation | No | [77] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZMJ or .ZMJ2 or .ZMJ3 or :3ZMJ;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Lrrk2-IN-1 | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor XMD11-50 | PDB:5WA5 | ||||
| Method | X-ray diffraction | Resolution | 1.17 Å | Mutation | No | [78] |
| PDB Sequence |
STNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4K4 or .4K42 or .4K43 or :34K4;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with SJ001011461-1 | PDB:7RMD | ||||
| Method | X-ray diffraction | Resolution | 1.18 Å | Mutation | No | [79] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5Z0 or .5Z02 or .5Z03 or :35Z0;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1(2H)-one | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to NC-II-153 | PDB:7MR9 | ||||
| Method | X-ray diffraction | Resolution | 1.19 Å | Mutation | No | [77] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZMM or .ZMM2 or .ZMM3 or :3ZMM;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-Benzyl-7-ethyl-3,7-dihydro-purine-2,6-dione | Ligand Info | |||||
| Structure Description | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR F1 | PDB:6FNX | ||||
| Method | X-ray diffraction | Resolution | 1.19 Å | Mutation | No | [67] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DYZ or .DYZ2 or .DYZ3 or :3DYZ;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-(5-Aminopyridin-3-Yl)-8-(((3r,4r)-3-((1,1-Dioxidotetrahydro-2h-Thiopyran-4-Yl)methoxy)piperidin-4-Yl)amino)-3-Methyl-1,7-Naphthyridin-2(1h)-One | Ligand Info | |||||
| Structure Description | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-(5-aminopyridin-3-yl)-8-(((3R,4R)-3-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methoxy)piperidin-4-yl)amino)-3-methyl-1,7-naphthyridin-2(1H)-one | PDB:5LJ2 | ||||
| Method | X-ray diffraction | Resolution | 1.19 Å | Mutation | No | [80] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6XW or .6XW2 or .6XW3 or :36XW;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:141 or .A:144 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 7-(3,4-Dimethoxyphenyl)-5-Methyl-2-(4-Methylsulfonylpiperazin-1-Yl)carbonyl-Thieno[3,2-C]pyridin-4-One | Ligand Info | |||||
| Structure Description | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 7-(3,4-dimethoxyphenyl)-2-(4-methanesulfonylpiperazine-1-carbonyl)-5-methyl-4H,5H-thieno-3,2-c- pyridin-4-one | PDB:4UIZ | ||||
| Method | X-ray diffraction | Resolution | 1.19 Å | Mutation | No | [81] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N1D or .N1D2 or .N1D3 or :3N1D;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:93 or .A:94 or .A:96 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-(phenylmethyl)-7~{H}-pteridin-6-one | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with the inhibitor 16i | PDB:6Q3Y | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [82] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HG5 or .HG52 or .HG53 or :3HG5;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 2-(4-{5-[6-(3,5-dimethylphenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine | Ligand Info | |||||
| Structure Description | X-ray crystal structure of human BRD4(D1) in complex with 2-(4-{5-[6-(3,5-dimethylphenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1- yl}piperidin-1-yl)-N,N-dimethylethan-1-amine (DW34) | PDB:7MLR | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [83] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZHS or .ZHS2 or .ZHS3 or :3ZHS;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:144 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of BRD4 in complex with RT53 | PDB:6I7X | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [84] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H7B or .H7B2 or .H7B3 or :3H7B;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:96 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(6-{5-[(azetidin-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridin-3-yl}-1-[1,1-di(pyridin-2-yl)ethyl]-1H-indol-4-yl)ethanesulfonamide | Ligand Info | |||||
| Structure Description | Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with ZN1-99 | PDB:7JKW | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [76] |
| PDB Sequence |
LENPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VCV or .VCV2 or .VCV3 or :3VCV;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[4-(4-chlorophenoxy)-3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]ethanesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to NC-III-53 | PDB:7MRB | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [77] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N49 or .N492 or .N493 or :3N49;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-[1-methyl-5-(methylamino)-6-oxo-1,6-dihydropyridin-3-yl]-1H-indol-4-yl}ethanesulfonamide | Ligand Info | |||||
| Structure Description | Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with YF3-6 | PDB:7JKX | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [85] |
| PDB Sequence |
LENPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y36 or .Y362 or .Y363 or :3Y36;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]benzoyl}-L-glutamic acid | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-076 | PDB:7MR8 | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [86] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZNJ or .ZNJ2 or .ZNJ3 or :3ZNJ;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-[[11-ethanoyl-4-(furan-2-ylmethyl)-3-oxidanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-~{N}-(2-methylpyridin-3-yl)ethanamide | Ligand Info | |||||
| Structure Description | Bromodomain-containing 4 BD1 in complex with the inhibitor CRCM5484 | PDB:7Q3F | ||||
| Method | X-ray diffraction | Resolution | 1.21 Å | Mutation | No | [87] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8M6 or .8M62 or .8M63 or :38M6;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:93 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG046 | PDB:6CD4 | ||||
| Method | X-ray diffraction | Resolution | 1.23 Å | Mutation | No | [78] |
| PDB Sequence |
TNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EX1 or .EX12 or .EX13 or :3EX1;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (4s)-1-Methyl-4-Phenyl-1,3,4,5-Tetrahydro-2h-1,5-Benzodiazepin-2-One | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of BRD4 in complex with B16 | PDB:4PCI | ||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | No | [88] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2NJ or .2NJ2 or .2NJ3 or :32NJ;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (~{E})-3-[4-[[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]methyl]phenyl]-~{N}-oxidanyl-prop-2-enamide | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with the dual inhibitor TW22 | PDB:6YQP | ||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | No | [72] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P8N or .P8N2 or .P8N3 or :3P8N;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-Methyltrimethylacetamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of BRD4 in complex with N-methyltrimethylacetamide | PDB:4IOO | ||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | No | [89] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BAE or .BAE2 or .BAE3 or :3BAE;style chemicals stick;color identity;select .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine | Ligand Info | |||||
| Structure Description | X-ray crystal structure of human BRD4(D1) in complex with 2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine (compound 23) | PDB:7MLS | ||||
| Method | X-ray diffraction | Resolution | 1.26 Å | Mutation | No | [83] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZHM or .ZHM2 or .ZHM3 or :3ZHM;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[(~{R})-cyclopropyl(oxidanyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | PDB:6FT3 | ||||
| Method | X-ray diffraction | Resolution | 1.28 Å | Mutation | No | [90] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E5T or .E5T2 or .E5T3 or :3E5T;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: BRD4 Inhibitor-17 | Ligand Info | |||||
| Structure Description | Development of BRD4 inhibitors as arsenicals antidotes | PDB:7T3F | ||||
| Method | X-ray diffraction | Resolution | 1.28 Å | Mutation | No | [91] |
| PDB Sequence |
GHMNPPPPET
50 SNPNKPKRQT60 NQLQYLLRVV70 LKTLWKHQFA80 WPFQQPVDAV90 KLNLPDYYKI 100 IKTPMDMGTI110 KKRLENNYYW120 NAQECIQDFN130 TMFTNCYIYN140 KPGDDIVLMA 150 EALEKLFLQK160 INELPTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EM0 or .EM02 or .EM03 or :3EM0;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-benzyl-2-ethyl-4,5,6,7-tetrahydro-1H-indol-4-one | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with compound B13 | PDB:4PCE | ||||
| Method | X-ray diffraction | Resolution | 1.29 Å | Mutation | No | [88] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2N0 or .2N02 or .2N03 or :32N0;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[(E)-(2-Amino-4-Hydroxy-3,5-Dimethylphenyl)diazenyl]-N-(Pyridin-2-Yl)benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with MS267 inhibitor | PDB:4NUE | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [15] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NUE or .NUE2 or .NUE3 or :3NUE;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-[(4-Hydroxy-3-methoxyphenyl)methylene]-4-imino-1,3-thiazolidin-2-one | Ligand Info | |||||
| Structure Description | Crystal structure of human BRD4(1) bromodomain in complex with JRMBR4106 | PDB:5O97 | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [92] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9OE or .9OE2 or .9OE3 or :39OE;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[1,1-Bis(Oxidanylidene)thian-4-Yl]-5-Methyl-4-Oxidanylidene-7-[3-(Trifluoromethyl)phenyl]thieno[3,2-C]pyridine-2-Carboximidamide | Ligand Info | |||||
| Structure Description | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH N-(1,1-dioxo-1-thian-4-yl)- 5-methyl-4-oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c- pyridine-2-carboximidamide | PDB:4UIY | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [81] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5V2 or .5V22 or .5V23 or :35V2;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:141 or .A:144 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: Oxydimethanol | Ligand Info | |||||
| Structure Description | Crystal Structure of apo-BRD4(1) | PDB:4LYI | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [25] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .21H or .21H2 or .21H3 or :321H;style chemicals stick;color identity;select .A:156 or .A:159 or .A:160 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: ethyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate | Ligand Info | |||||
| Structure Description | Cocrystal of BRD4(D1) with a ethyl carbamate thiazepane inhibitor | PDB:6UWX | ||||
| Method | X-ray diffraction | Resolution | 1.31 Å | Mutation | No | [93] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QKD or .QKD2 or .QKD3 or :3QKD;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 2-(4-{5-[6-(2,5-dibromophenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine | Ligand Info | |||||
| Structure Description | X-ray crystal structure of human BRD4(D1) in complex with 2-(4-{5-[6-(2,5-dibromophenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine (compound 26) | PDB:7MLQ | ||||
| Method | X-ray diffraction | Resolution | 1.32 Å | Mutation | No | [83] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZHV or .ZHV2 or .ZHV3 or :3ZHV;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:141 or .A:144 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Methoxy-4-{1-[2-(Morpholin-4-Yl)ethyl]-2-(2-Phenylethyl)-1h-Benzimidazol-5-Yl}cyclohepta-2,4,6-Trien-1-One | Ligand Info | |||||
| Structure Description | Direct photocapture of bromodomains using tropolone chemical probes | PDB:4WHW | ||||
| Method | X-ray diffraction | Resolution | 1.34 Å | Mutation | No | [94] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3OT or .3OT2 or .3OT3 or :33OT;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:132 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyridin-3-yl)methyl]phenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | PDB:6FSY | ||||
| Method | X-ray diffraction | Resolution | 1.34 Å | Mutation | No | [90] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E5Q or .E5Q2 or .E5Q3 or :3E5Q;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[(3-Chloro-4-Hydroxyphenyl)amino]-4-(3-Chlorophenyl)-1h-Pyrrole-2,5-Dione | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with SB-409514 | PDB:4O7A | ||||
| Method | X-ray diffraction | Resolution | 1.34 Å | Mutation | No | [2] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2RF or .2RF2 or .2RF3 or :32RF;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:132 or .A:135 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 3-[[4,4-Bis(fluoranyl)piperidin-1-yl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | PDB:6FT4 | ||||
| Method | X-ray diffraction | Resolution | 1.34 Å | Mutation | No | [90] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E5W or .E5W2 or .E5W3 or :3E5W;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N~4~-(3-Methyl-1h-Indazol-6-Yl)-N~2~-(3,4,5-Trimethoxyphenyl)pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with GW612286X | PDB:4O78 | ||||
| Method | X-ray diffraction | Resolution | 1.34 Å | Mutation | No | [2] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SAV or .SAV2 or .SAV3 or :3SAV;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:132 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 11-ethyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG048 | PDB:5W55 | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [95] |
| PDB Sequence |
TNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X30 or .X302 or .X303 or :3X30;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-[(Chloroacetyl)amino]-5-[(E)-(4-Sulfophenyl)diazenyl]benzenesulfonic Acid | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of BRD4 in complex with AYC | PDB:5E0R | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [96] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5J5 or .5J52 or .5J53 or :35J5;style chemicals stick;color identity;select .A:46 or .A:47 or .A:48 or .A:49 or .A:52 or .A:53 or .A:54 or .A:62 or .A:81 or .A:82 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:113 or .A:121 or .A:122 or .A:123 or .A:126 or .A:137 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:151 or .A:158 or .A:161 or .A:164 or .A:165 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PRO46
4.645
PRO47
4.200
PRO48
3.311
GLU49
2.974
ASN52
3.029
PRO53
3.832
ASN54
4.055
GLN62
2.712
TRP81
3.586
PRO82
3.409
GLN85
2.897
PRO86
2.764
VAL87
3.873
ASP88
3.202
LYS91
3.606
LEU92
3.700
ARG113
4.057
ASN121
3.448
ALA122
3.138
|
|||||
| Ligand Name: 4-Ethoxy-5,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one | Ligand Info | |||||
| Structure Description | Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 4-ethoxy-5,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one | PDB:6KEC | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [97] |
| PDB Sequence |
NPPPPETSNP
53 NKPKRQTNQL63 QYLLRVVLKT73 LWKHQFAWPF83 QQPVDAVKLN93 LPDYYKIIKT 103 PMDMGTIKKR113 LENNYYWNAQ123 ECIQDFNTMF133 TNCYIYNKPG143 DDIVLMAEAL 153 EKLFLQKINE163 LPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D9C or .D9C2 or .D9C3 or :3D9C;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[2-chloro-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with MA4-022-2 | PDB:5F62 | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [98] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5W1 or .5W12 or .5W13 or :35W1;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:92 or .A:93 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: N-[2-chloro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with SG3-014 | PDB:5F60 | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [98] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5VZ or .5VZ2 or .5VZ3 or :35VZ;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:92 or .A:93 or .A:94 or .A:97 or .A:132 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(5-{[(2-fluorophenyl)carbamoyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1H-indol-4-yl}-2,2,2-trifluoroethane-1-sulfonamide | Ligand Info | |||||
| Structure Description | Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with XR844 | PDB:7RUI | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [99] |
| PDB Sequence |
LENPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7QZ or .7QZ2 or .7QZ3 or :37QZ;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:144 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-cyclopenta-2,4-dien-1-ylacetamide;cyclopentane;iron | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with (+)-JD1, an Organometallic BET Bromodomain Inhibitor | PDB:6SE4 | ||||
| Method | X-ray diffraction | Resolution | 1.38 Å | Mutation | No | [100] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L8W or .L8W2 or .L8W3 or :3L8W;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 6-(3,4-Dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine | Ligand Info | |||||
| Structure Description | Crystal structure of BRD4 BROMODOMAIN 1 IN COMPLEX WITH LIGAND 1 | PDB:5M39 | ||||
| Method | X-ray diffraction | Resolution | 1.38 Å | Mutation | No | [101] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELP
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7EA or .7EA2 or .7EA3 or :37EA;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: methyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate | Ligand Info | |||||
| Structure Description | Cocrystal of BRD4(D1) with a methyl carbamate thiazepane inhibitor | PDB:6UVJ | ||||
| Method | X-ray diffraction | Resolution | 1.38 Å | Mutation | No | [93] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QJ1 or .QJ12 or .QJ13 or :3QJ1;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 2,4-Dimethyl-5-[(2-phenylphenyl)methylamino]pyridazin-3-one | Ligand Info | |||||
| Structure Description | N-terminal domain of BRD4 with biphenyl-methyamino-dimethylpyridazinone | PDB:6YQZ | ||||
| Method | X-ray diffraction | Resolution | 1.39 Å | Mutation | No | [102] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P8W or .P8W2 or .P8W3 or :3P8W;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: (R,R)-2,3-butanediol | Ligand Info | |||||
| Structure Description | Crystal Structure of BRD4(1) bound to inhibitor BUX2 (9) | PDB:6S6K | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [103] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BU3 or .BU32 or .BU33 or :3BU3;style chemicals stick;color identity;select .A:44 or .A:45 or .A:47 or .A:81 or .A:82 or .A:86 or .A:87 or .A:88 or .A:100 or .A:101 or .A:102 or .A:103 or .A:104 or .A:115 or .A:116 or .A:131 or .A:134 or .A:135 or .A:138 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN44
3.820
PRO45
4.700
PRO47
3.569
TRP81
3.657
PRO82
4.498
PRO86
3.725
VAL87
4.277
ASP88
3.797
ILE100
2.836
ILE101
3.563
LYS102
2.932
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1H-Pyrrolo[2,3-b]pyridine, 5-(3,5-dimethyl-4-isoxazolyl)- | Ligand Info | |||||
| Structure Description | N-terminal bromodomain of BRD4 in complex with PLX5981 | PDB:5WMA | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [9] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6JC or .6JC2 or .6JC3 or :36JC;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:132 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(2-Tert-Butylphenyl)amino]-7-(3,5-Dimethyl-1,2-Oxazol-4-Yl)quinoline-3-Carboxylic Acid | Ligand Info | |||||
| Structure Description | The first bromodomain of human BRD4 in complex with 3,5 dimethylisoxaxole ligand | PDB:4BW1 | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [104] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S5B or .S5B2 or .S5B3 or :3S5B;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluoro-N-[1-(14-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]phenyl}-14-oxo-4,7,10-trioxa-13-azatetradecanan-1-oyl)piperidin-4-yl]benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-075 | PDB:7MR7 | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [77] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZN1 or .ZN12 or .ZN13 or :3ZN1;style chemicals stick;color identity;select .A:78 or .A:79 or .A:81 or .A:82 or .A:83 or .A:87 or .A:91 or .A:92 or .A:93 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[(E)-(4-Hydroxy-3,5-Dimethylphenyl)diazenyl]-N-(Pyridin-2-Yl)benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with MS435 inhibitor | PDB:4NUC | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [15] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .435 or .4352 or .4353 or :3435;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-[(4r)-6-(4-Chlorophenyl)-1,4-Dimethyl-5,6-Dihydro-4h-[1,2,4]triazolo[4,3-A][1,5]benzodiazepin-8-Yl]pyridin-2-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 bound to benzotriazolo-diazepine scaffold | PDB:4Z1Q | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [105] |
| PDB Sequence |
TNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .558 or .5582 or .5583 or :3558;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N,3-dimethyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of BRD4(1) bound to inhibitor BUG0 (6) | PDB:6RWJ | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [103] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KLK or .KLK2 or .KLK3 or :3KLK;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of BRD4(1) bound to inhibitor BUX2 (9) | PDB:6S6K | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [103] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KXK or .KXK2 or .KXK3 or :3KXK;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Propan-2-Yl N-[(2s,4r)-1-Ethanoyl-2-Methyl-6-[4-[[8-(Oxidanylamino)-8-Oxidanylidene-Octanoyl]amino]phenyl]-3,4-Dihydro-2h-Quinolin-4-Yl]carbamate | Ligand Info | |||||
| Structure Description | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH I-BET295 | PDB:4CL9 | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [106] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IES or .IES2 or .IES3 or :3IES;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-{5-[6-(3,5-dimethylanilino)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidine-1-carboximidamide | Ligand Info | |||||
| Structure Description | Triazole-based BET family bromodomain inhibitor bound to BRD4(D1) | PDB:7M16 | ||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | No | [107] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YNS or .YNS2 or .YNS3 or :3YNS;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:144 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[4-({(2S)-2-[(morpholin-4-yl)methyl]pyrrolidin-1-yl}sulfonyl)phenyl]-N'-[4-(trifluoromethyl)phenyl]urea | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor ZL0590 | PDB:6U0D | ||||
| Method | X-ray diffraction | Resolution | 1.43 Å | Mutation | No | [108] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .POJ or .POJ2 or .POJ3 or :3POJ;style chemicals stick;color identity;select .A:134 or .A:137 or .A:138 or .A:142 or .A:143 or .A:144 or .A:147 or .A:148 or .A:151; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3~{R})-4-cyclopentyl-~{N}-(2,4-dimethylphenyl)-1,3-dimethyl-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of BRD4-BD1 bound with hjp126 | PDB:5YOV | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | Yes | [109] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8XR or .8XR2 or .8XR3 or :38XR;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 16-Methoxy-11-methyl-6-[(pyridin-2-yl)methoxy]-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaen-12-one | Ligand Info | |||||
| Structure Description | Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 16-methoxy-11-methyl-6-[(pyridin-2-yl)methoxy]-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaen-12-one | PDB:6KEI | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [97] |
| PDB Sequence |
NPPPPETSNP
53 NKPKRQTNQL63 QYLLRVVLKT73 LWKHQFAWPF83 QQPVDAVKLN93 LPDYYKIIKT 103 PMDMGTIKKR113 LENNYYWNAQ123 ECIQDFNTMF133 TNCYIYNKPG143 DDIVLMAEAL 153 EKLFLQKINE163 LPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D6U or .D6U2 or .D6U3 or :3D6U;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-Fluorotyrosine | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human 3-fluoro tyrosine-labeled brd4 in complex with jq1 | PDB:4QZS | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [110] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDKIIKTP 104 MDMGTIKKRL114 ENNWNAQECI126 QDFNTMFTNC136 INKPGDDIVL148 MAEALEKLFL 158 QKINELPTEE168
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YOF or .YOF2 or .YOF3 or :3YOF;style chemicals stick;color identity;select .A:44 or .A:45 or .A:49 or .A:50 or .A:51 or .A:52 or .A:55 or .A:56 or .A:57 or .A:58 or .A:61 or .A:62 or .A:63 or .A:64 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:94 or .A:95 or .A:96 or .A:99 or .A:100 or .A:101 or .A:102 or .A:104 or .A:110 or .A:113 or .A:114 or .A:116 or .A:117 or .A:120 or .A:121 or .A:124 or .A:125 or .A:128 or .A:133 or .A:134 or .A:135 or .A:136 or .A:138 or .A:140 or .A:141 or .A:147 or .A:150 or .A:151 or .A:154 or .A:160 or .A:161 or .A:163 or .A:164 or .A:165; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASN44
2.925
PRO45
2.795
GLU49
2.633
THR50
3.550
SER51
3.231
ASN52
2.496
LYS55
2.083
PRO56
3.836
LYS57
2.689
ARG58
2.169
ASN61
3.005
GLN62
3.237
LEU63
3.214
GLN64
1.330
LEU66
1.334
LEU67
2.981
ARG68
3.208
VAL69
2.050
VAL70
2.408
LEU71
4.473
PRO86
3.716
VAL87
2.740
ASP88
3.912
ALA89
2.516
VAL90
4.730
LEU94
2.662
PRO95
3.293
ASP96
1.332
LYS99
1.339
ILE100
2.502
ILE101
1.972
LYS102
2.077
PRO104
2.913
ILE110
3.018
ARG113
2.792
LEU114
2.210
ASN116
3.222
ASN117
1.333
TRP120
1.341
ASN121
3.443
GLU124
2.872
CYS125
2.811
ASP128
2.367
PHE133
2.630
THR134
3.095
ASN135
2.953
CYS136
1.323
ILE138
1.330
ASN140
1.327
LYS141
4.605
VAL147
3.357
ALA150
3.032
GLU151
2.882
GLU154
2.821
LYS160
2.650
ILE161
2.757
GLU163
3.235
LEU164
2.892
PRO165
2.873
|
|||||
| Ligand Name: 4-[[4-[[3-(~{tert}-Butylsulfonylamino)-4-Chloranyl-Phenyl]amino]-5-Methyl-Pyrimidin-2-Yl]amino]-2-Fluoranyl-~{n}-(1-Methylpiperidin-4-Yl)benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with SG3-179 | PDB:5F63 | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [98] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5W2 or .5W22 or .5W23 or :35W2;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:92 or .A:93 or .A:94 or .A:97 or .A:132 or .A:135 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N,N'-[(1,19-dioxo-4,7,10,13,16-pentaoxanonadecane-1,19-diyl)di(piperidine-1,4-diyl)]bis(4-{[4-({3-[(tert-butylsulfonyl)amino]-4-chlorophenyl}amino)-5-methylpyrimidin-2-yl]amino}-2-fluorobenzamide) | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with bivalent inhibitor GXH-II-083 | PDB:7L9M | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [77] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XR4 or .XR42 or .XR43 or :3XR4;style chemicals stick;color identity;select .A:78 or .A:79 or .A:81 or .A:82 or .A:83 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with MA4-022-1 | PDB:5F61 | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [98] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5W0 or .5W02 or .5W03 or :35W0;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:93 or .A:94 or .A:97 or .A:132 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-8,11,12-triaza-1-azoniatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,10-pentaen-9-yl]acetate | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human 3-fluoro tyrosine-labeled brd4 in complex with jq1 | PDB:4QZS | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [110] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDKIIKTP 104 MDMGTIKKRL114 ENNWNAQECI126 QDFNTMFTNC136 INKPGDDIVL148 MAEALEKLFL 158 QKINELPTEE168
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JQ1 or .JQ12 or .JQ13 or :3JQ1;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:136 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: US9266891, III-19 | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 3 | PDB:6XV3 | ||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | No | [73] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O2B or .O2B2 or .O2B3 or :3O2B;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:132 or .A:136 or .A:139 or .A:140 or .A:144 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: (3~{R})-4-cyclopropyl-~{N},1,3-trimethyl-~{N}-(4-methylphenyl)-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of BRD4-BD1 bound with hjp64 | PDB:5YOU | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [111] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELP
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8XX or .8XX2 or .8XX3 or :38XX;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (5~{s})-1-Ethyl-5-(4-Methylphenyl)-8,9-Dihydro-5~{h}-Furo[3,4]pyrido[3,5-~{b}]pyrimidine-2,4,6-Trione | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH A DIHYDROPYRIDOPYRIMIDINE SCAFFOLD INHIBITOR | PDB:5KDH | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [112] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6RX or .6RX2 or .6RX3 or :36RX;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 1-benzyl-N-(3-methylbenzotriazol-5-yl)imidazole-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human BRD4(1) bromodomain in complex with UT22B | PDB:5OWW | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [113] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B0Q or .B0Q2 or .B0Q3 or :3B0Q;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(2,3-Dimethylphenoxy)-4-[4-(4-Fluorophenyl)-1-(Piperidin-4-Yl)-1h-Imidazol-5-Yl]pyrimidine | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with SB-284847-BT | PDB:4O7B | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [2] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2RJ or .2RJ2 or .2RJ3 or :32RJ;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:101 or .A:105 or .A:106 or .A:132 or .A:135 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-Pyrrolidinone | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of BRD4 in complex with pyrrolidin-2-one | PDB:4IOQ | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [89] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BAQ or .BAQ2 or .BAQ3 or :3BAQ;style chemicals stick;color identity;select .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Chloranyl-~{n}-(4-Methoxyphenyl)-4-[(2-Methyl-3-Oxidanylidene-Cyclopenten-1-Yl)amino]benzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the First Bromodomain of Human BRD4 in Complex With Cyclic Vinylogous Amide Inhibitor MS402 | PDB:5ULA | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [114] |
| PDB Sequence |
NPPPPETSNP
53 NKPKRQTNQL63 QYLLRVVLKT73 LWKHQFAWPF83 QQPVDAVKLN93 LPDYYKIIKT 103 PMDMGTIKKR113 LENNYYWNAQ123 ECIQDFNTMF133 TNCYIYNKPG143 DDIVLMAEAL 153 EKLFLQKIN
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5MJ or .5MJ2 or .5MJ3 or :35MJ;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 4-((2-(Tert-Butyl)phenyl)amino)-7-(3,5-Dimethylisoxazol-4-Yl)-6-Methoxy-1,5-Naphthyridine-3-Carboxylic Acid | Ligand Info | |||||
| Structure Description | The first bromodomain of human BRD4 in complex with 3,5 dimethylisoxaxole ligand | PDB:4BW3 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [104] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9BM or .9BM2 or .9BM3 or :39BM;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-acetyl-3-ethyl-N-(3-(3-(hydroxyamino)-3-oxopropyl)phenyl)-5-methyl-1H-pyrrole-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of BRD4(1) bound to the dual BET-HDAC inhibitor LSH24 | PDB:7AXR | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [115] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S7T or .S7T2 or .S7T3 or :3S7T;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:130 or .A:133 or .A:134 or .A:136 or .A:137 or .A:138 or .A:139 or .A:140 or .A:141 or .A:142 or .A:143 or .A:146 or .A:147 or .A:148 or .A:151 or .A:154 or .A:157 or .A:158; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP81
3.282
PRO82
2.937
PHE83
3.812
GLN85
3.321
PRO86
4.936
VAL87
3.588
ASP88
3.952
LYS91
3.924
LEU92
3.899
LEU94
3.738
TYR97
3.665
ASN130
2.589
PHE133
4.219
THR134
3.243
CYS136
4.022
|
|||||
| Ligand Name: 4-Acetyl-N-[5-(Diethylsulfamoyl)-2-Hydroxy-4-Methylphenyl]-3-Ethyl-5-Methyl-1h-Pyrrole-2-Carboxamide | Ligand Info | |||||
| Structure Description | First bromodomain of BRD4 bound to inhibitor XD35 | PDB:5D3L | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [116] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .57F or .57F2 or .57F3 or :357F;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine | Ligand Info | |||||
| Structure Description | Cocrystal of BRD4(D1) with N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine | PDB:7R9C | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [117] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELP
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2IR or .2IR2 or .2IR3 or :32IR;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:91 or .A:92 or .A:93 or .A:94 or .A:97 or .A:101 or .A:105 or .A:106 or .A:132 or .A:133 or .A:135 or .A:136 or .A:139 or .A:140 or .A:141 or .A:144 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP81
2.202
PRO82
2.603
PHE83
2.552
GLN85
3.373
VAL87
2.735
ASP88
4.330
LYS91
4.696
LEU92
2.212
ASN93
4.781
LEU94
2.200
TYR97
2.475
ILE101
4.534
MET105
3.348
|
|||||
| Ligand Name: N,N-Dimethylacetamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of BRD4 in complex with DMA | PDB:5HCL | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [118] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5Y9 or .5Y92 or .5Y93 or :35Y9;style chemicals stick;color identity;select .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of BRD4(1) bound to inhibitor BUX3 (10) | PDB:6SA2 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [103] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L25 or .L252 or .L253 or :3L25;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of BRD4(1) bound to inhibitor BUX5 (11) | PDB:6SAH | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [103] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L2W or .L2W2 or .L2W3 or :3L2W;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of BRD4(1) bound to inhibitor BUX6 (12) | PDB:6SAJ | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [103] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L2Z or .L2Z2 or .L2Z3 or :3L2Z;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of BRD4(1) bound to inhibitor BUX14 (7) | PDB:6SB8 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [103] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L45 or .L452 or .L453 or :3L45;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [3-[(3-Methylbenzotriazol-5-yl)methyl]phenyl]methanol | Ligand Info | |||||
| Structure Description | Crystal structure of human BRD4(1) bromodomain in complex with UT48 | PDB:5OWM | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [113] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B0N or .B0N2 or .B0N3 or :3B0N;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:144 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 1-[(7S)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5H)-yl]ethan-1-one | Ligand Info | |||||
| Structure Description | Cocrystal of BRD4(D1) with a methyl carbamate thiazepane inhibitor | PDB:6UVM | ||||
| Method | X-ray diffraction | Resolution | 1.51 Å | Mutation | No | [93] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QJA or .QJA2 or .QJA3 or :3QJA;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[[(7~{r})-8-Cyclopentyl-7-Ethyl-5-Methyl-6-Oxidanylidene-7~{h}-Pteridin-2-Yl]-Methyl-Amino]-3-Methoxy-~{n}-(1-Methylpiperidin-4-Yl)benzamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH DB-1-264-2 | PDB:5KJ0 | ||||
| Method | X-ray diffraction | Resolution | 1.51 Å | Mutation | No | [119] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6TB or .6TB2 or .6TB3 or :36TB;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:89 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4R)-N-[3-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)propyl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of BRD4 in complex with a benzo-diazepine ligand | PDB:6YIN | ||||
| Method | X-ray diffraction | Resolution | 1.53 Å | Mutation | No | [120] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OS8 or .OS82 or .OS83 or :3OS8;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(1-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine | Ligand Info | |||||
| Structure Description | Cocrystal of BRD4(D1) with a selective inhibitor | PDB:6WGX | ||||
| Method | X-ray diffraction | Resolution | 1.53 Å | Mutation | No | [121] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U0D or .U0D2 or .U0D3 or :3U0D;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:92 or .A:93 or .A:94 or .A:97 or .A:105 or .A:106 or .A:132 or .A:133 or .A:135 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP81
2.632
PRO82
2.868
PHE83
2.628
GLN85
4.487
VAL87
3.093
ASP88
4.802
LEU92
2.803
ASN93
3.700
LEU94
3.047
TYR97
3.307
MET105
3.436
|
|||||
| Ligand Name: N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indol-4-yl}ethanesulfonamide | Ligand Info | |||||
| Structure Description | Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with compound 27 | PDB:6P05 | ||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | No | [76] |
| PDB Sequence |
LENPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YF2 or .YF22 or .YF23 or :3YF2;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: propan-2-yl ~{N}-[(2~{S},4~{R})-6-(3-acetamidophenyl)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with a tetrahydroquinoline analogue | PDB:5N2M | ||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | No | [122] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8J2 or .8J22 or .8J23 or :38J2;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 13-Methyl-7-Phenyl-3-Thia-1,8,11,12-Tetraazatricyclo Trideca-2(6),4,7,10,12-Pentaene | Ligand Info | |||||
| Structure Description | Discovery of Epigenetic Regulator I-BET762: Lead Optimization to Afford a Clinical Candidate Inhibitor of the BET Bromodomains | PDB:4C67 | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [123] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L5S or .L5S2 or .L5S3 or :3L5S;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 3-[({3-Ethyl-5-[(2s)-2-(2-Hydroxyethyl)piperidin-1-Yl]pyrazolo[1,5-A]pyrimidin-7-Yl}amino)methyl]-1-Hydroxypyridinium | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with DINACICLIB | PDB:4O70 | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [2] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1QK or .1QK2 or .1QK3 or :31QK;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:90 or .A:91 or .A:92 or .A:93 or .A:94 or .A:97 or .A:132 or .A:135 or .A:136 or .A:139 or .A:140 or .A:144 or .A:145 or .A:146 or .A:147 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP81
2.379
PRO82
2.224
PHE83
2.984
GLN85
3.837
VAL87
2.533
VAL90
2.713
LYS91
1.973
LEU92
2.311
ASN93
2.529
LEU94
3.011
TYR97
2.974
|
|||||
| Ligand Name: 4-[(5z)-5-(1-Nitroso-2,3-Dihydro-5h-Inden-5-Ylidene)-2-(Piperidin-4-Yl)-3,5-Dihydro-4h-Imidazol-4-Ylidene]-1,4-Dihydropyridine | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with SB-614067-R | PDB:4O7C | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [2] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2RK or .2RK2 or .2RK3 or :32RK;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 6,16-Dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one | Ligand Info | |||||
| Structure Description | Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 6,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one | PDB:6KEH | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [97] |
| PDB Sequence |
NPPPPETSNP
53 NKPKRQTNQL63 QYLLRVVLKT73 LWKHQFAWPF83 QQPVDAVKLN93 LPDYYKIIKT 103 PMDMGTIKKR113 LENNYYWNAQ123 ECIQDFNTMF133 TNCYIYNKPG143 DDIVLMAEAL 153 EKLFLQKINE163 LPT
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D6R or .D6R2 or .D6R3 or :3D6R;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 6-Hydroxy-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaen-12-one | Ligand Info | |||||
| Structure Description | Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 6-hydroxy-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaen-12-one | PDB:6KEK | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [97] |
| PDB Sequence |
NPPPPETSNP
53 NKPKRQTNQL63 QYLLRVVLKT73 LWKHQFAWPF83 QQPVDAVKLN93 LPDYYKIIKT 103 PMDMGTIKKR113 LENNYYWNAQ123 ECIQDFNTMF133 TNCYIYNKPG143 DDIVLMAEAL 153 EKLFLQKINE163 LPT
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D7L or .D7L2 or .D7L3 or :3D7L;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: N-[2-chloro-5-({2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl}amino)phenyl]-2-methylpropane-2-sulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor MA9-060 | PDB:7REL | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [124] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4OW or .4OW2 or .4OW3 or :34OW;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: prop-2-en-1-yl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate | Ligand Info | |||||
| Structure Description | First bromodomain of BRD4 liganded with compound 2c | PDB:7UTY | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [125] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPT
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OFR or .OFR2 or .OFR3 or :3OFR;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-Tert-Butyl-2-[4-(3,5-Dimethyl-1,2-Oxazol-4-Yl)phenyl]imidazo[1,2-A]pyrazin-3-Amine | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with a novel inhibitor UMB32 (N-TERT-BUTYL-2-[4-(3,5-DIMETHYL-1,2-OXAZOL-4-YL) PHENYL]IMIDAZO[1,2-A]PYRAZIN-3-AMINE) | PDB:4WIV | ||||
| Method | X-ray diffraction | Resolution | 1.56 Å | Mutation | No | [126] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3P2 or .3P22 or .3P23 or :33P2;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 11-Cyclopentyl-2-[[2-Methoxy-4-[4-(4-Methylpiperazin-1-Yl)piperidin-1-Yl]carbonyl-Phenyl]amino]-5-Methyl-Pyrimido[4,5-B][1,4]benzodiazepin-6-One | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor XMD17-26 | PDB:6CD5 | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [78] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPT
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R4L or .R4L2 or .R4L3 or :3R4L;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 2-Chloro-N-[5-(3-Methyl[1,2,4]triazolo[3,4-A]phthalazin-6-Yl)-2-(Morpholin-4-Yl)phenyl]benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with a triazolo-phthalazine ligand | PDB:4NQM | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [127] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y1Z or .Y1Z2 or .Y1Z3 or :3Y1Z;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: N-[1,1-Bis(Oxidanylidene)thian-4-Yl]-7-(3,4-Dimethoxyphenyl)-5-Methyl-4-Oxidanylidene-Thieno[3,2-C]pyridine-2-Carboxamide | Ligand Info | |||||
| Structure Description | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 7-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-1-thian-4-yl)-5-methyl-4-oxo-4H,5H-thieno-3,2-c-pyridine-2- carboxamide | PDB:4UIX | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [81] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHKFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TVU or .TVU2 or .TVU3 or :3TVU;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:141 or .A:144 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Methyl-2-Oxo-N-Phenyl-1,2,3,4-Tetrahydroquinazoline-6-Sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand | PDB:4HBY | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [24] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .13F or .13F2 or .13F3 or :313F;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1r)-6-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-1-Phenyl-2,3-Dihydro-1h-Inden-1-Ol | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with a isoxazolylbenzimidazole ligand | PDB:4GPJ | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [128] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
|||||
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0Q1 or .0Q12 or .0Q13 or :30Q1;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1,3-dimethyl-6-(morpholin-4-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one | Ligand Info | |||||
| Structure Description | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1,3-DIMETHYL-6-(MORPHOLINE- 4-SULFONYL)-1,2,3,4-TETRAHYDROQUINAZOLIN-2-ONE | PDB:4A9L | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [129] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P9L or .P9L2 or .P9L3 or :3P9L;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[(4-Chlorophenyl)methyl]-7-Ethyl-Purine-2,6-Dione | Ligand Info | |||||
| Structure Description | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR 3-(4-Chlorobenzyl)-7-ethyl-3,7-dihydropurine-2,6-dione | PDB:5EIS | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [71] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5OU or .5OU2 or .5OU3 or :35OU;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-methyl-N-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-5-amine | Ligand Info | |||||
| Structure Description | Crystal structure of fragment bound with Brd4 | PDB:5HQ5 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [130] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .64Q or .64Q2 or .64Q3 or :364Q;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(3,5-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH HU-10, A 1,4,5-Trisubstituted Imidazole Analogue | PDB:6MH1 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [131] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JQP or .JQP2 or .JQP3 or :3JQP;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:101 or .A:105 or .A:106 or .A:132 or .A:135 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP81
2.604
PRO82
2.798
PHE83
2.726
GLN85
3.574
PRO86
4.924
VAL87
2.330
ASP88
4.011
LEU92
2.843
LEU94
1.984
TYR97
2.604
ILE101
4.987
|
|||||
| Ligand Name: N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of BRD4(1) bound to inhibitor BUX1 (8) | PDB:6S4B | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [103] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KUH or .KUH2 or .KUH3 or :3KUH;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Propan-2-Yl N-[(2s,4r)-1-Ethanoyl-2-Methyl-6-[4-(Methylaminomethyl)phenyl]-3,4-Dihydro-2h-Quinolin-4-Yl]carbamate | Ligand Info | |||||
| Structure Description | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH IBET-295 | PDB:4CLB | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [106] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .83T or .83T2 or .83T3 or :383T;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-(3-Phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one | Ligand Info | |||||
| Structure Description | Structure of the first bromodomain of BRD4 with a pyrazolo[4,3-c]pyridin fragment | PDB:5LUU | ||||
| Method | X-ray diffraction | Resolution | 1.61 Å | Mutation | No | [132] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .77X or .77X2 or .77X3 or :377X;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-{[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]thio}-1-ethylquinolin-2(1H)-one | Ligand Info | |||||
| Structure Description | BRD4 (BD1) in complex with APSC-derived ligands | PDB:6G0E | ||||
| Method | X-ray diffraction | Resolution | 1.61 Å | Mutation | Yes | [3] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EGN or .EGN2 or .EGN3 or :3EGN;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:93 or .A:94 or .A:95 or .A:96 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (4~{R})-4-(5-bromanyl-2-fluoranyl-phenyl)-5,6,7-trimethoxy-3,4-dihydro-1~{H}-quinolin-2-one | Ligand Info | |||||
| Structure Description | BRD4 (BD1) in complex with docking-derived ligand | PDB:6G0F | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | Yes | [3] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EGH or .EGH2 or .EGH3 or :3EGH;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-chloro-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 8841871 | PDB:5TI4 | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [133] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7CM or .7CM2 or .7CM3 or :37CM;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 3-Methyl-6-(Pyrrolidin-1-Ylsulfonyl)-3,4-Dihydroquinazolin-2(1h)-One | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand | PDB:4HBX | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [24] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .14X or .14X2 or .14X3 or :314X;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 4-Chloro-2-methyl-5-{[(3-methylthiophen-2-yl)methyl]amino}-2,3-dihydropyridazin-3-one | Ligand Info | |||||
| Structure Description | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 4-chloro-2-methyl-5-(((3-methylthiophen-2-yl)methyl)amino)pyridazin-3(2H)-one | PDB:5MKZ | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [134] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RNK or .RNK2 or .RNK3 or :3RNK;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 4-Chloro-2-methyl-5-(methylamino)pyridazin-3(2H)-one | Ligand Info | |||||
| Structure Description | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 4-chloro-2-methyl-5-(methylamino)pyridazin-3(2H)-one | PDB:5MLI | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [134] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .82I or .82I2 or .82I3 or :382I;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand | PDB:4HBV | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [24] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .15E or .15E2 or .15E3 or :315E;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-1-[2-(Morpholin-4-Yl)ethyl]-2-(2-Phenylethyl)-1h-Benzimidazole | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with an isoxazolyl-benzimidazole ligand | PDB:4NR8 | ||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | No | [135] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPT
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2LL or .2LL2 or .2LL3 or :32LL;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 1-(3-{[(5-Bromo-2-methoxyphenyl)(dihydroxy)-lambda~4~-sulfanyl]amino}phenyl)pyrrolidin-2-one | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 17528462 | PDB:5TI7 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [133] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7CQ or .7CQ2 or .7CQ3 or :37CQ;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 7635936 | PDB:5TI2 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [133] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7CJ or .7CJ2 or .7CJ3 or :37CJ;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine | Ligand Info | |||||
| Structure Description | Crystal structure of BRD4 BROMODOMAIN 1 IN COMPLEX WITH LIGAND 2 | PDB:5M3A | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [101] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7E7 or .7E72 or .7E73 or :37E7;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: Benzyl [(4r)-1-Methyl-6-Phenyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]carbamate | Ligand Info | |||||
| Structure Description | Crystal Structure of the First Bromodomain of Human Brd4 with the inhibitor GW841819X | PDB:2YEL | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [136] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WSH or .WSH2 or .WSH3 or :3WSH;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-{2-chloro-5-[(5-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]anilino}pyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor MA9-177 | PDB:8EAD | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [137] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UY0 or .UY02 or .UY03 or :3UY0;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:93 or .A:94 or .A:97 or .A:132 or .A:135 or .A:136 or .A:139 or .A:140 or .A:141 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 7-(3,5-Dimethylisoxazol-4-Yl)-8-Methoxy-1-(2-(Trifluoromethoxy)phenyl)-1h-Imidazo[4,5-C][1,5]naphthyridin-2(3h)-One | Ligand Info | |||||
| Structure Description | The first bromodomain of human BRD4 in complex with 3,5 dimethylisoxaxole ligand | PDB:4BW4 | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | No | [104] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9B6 or .9B62 or .9B63 or :39B6;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(3,4-difluorophenyl)methyl]-N,3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 2 | PDB:6XV7 | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | No | [73] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPT
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O2Q or .O2Q2 or .O2Q3 or :3O2Q;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1r)-1-[3-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-5-Ethoxyphenyl]ethanol | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | PDB:3SVG | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | No | [138] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ODR or .ODR2 or .ODR3 or :3ODR;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 11-cyclobutyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG069 | PDB:6CIY | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | No | [78] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPT
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F3J or .F3J2 or .F3J3 or :3F3J;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-Ethyl-3-Methyl-2-Oxo-1,2,3,4-Tetrahydroquinazoline-6-Sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazoline ligand | PDB:4HBW | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [24] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRETN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .14Z or .14Z2 or .14Z3 or :314Z;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 1-ethyl-6-[(3R)-3-oxidanylpiperidin-1-yl]sulfonyl-benzo[cd]indol-2-one | Ligand Info | |||||
| Structure Description | BRD4 Bromodomain 1 with an inhibitor | PDB:5Z8G | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [139] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .99L or .99L2 or .99L3 or :399L;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 11-Cyclopentyl-2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to ERK5-IN-1 | PDB:7K6G | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [7] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VYJ or .VYJ2 or .VYJ3 or :3VYJ;style chemicals stick;color identity;select .A:78 or .A:79 or .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:96 or .A:97 or .A:136 or .A:139 or .A:140 or .A:141 or .A:144 or .A:145 or .A:146 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 2,5-dibromo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 17503468 | PDB:5TI3 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [133] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7CG or .7CG2 or .7CG3 or :37CG;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 2,6-difluoro-N-(3-(2-oxopyrrolidin-1-yl)phenyl)benzenesulfonamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 8841881 | PDB:5TI6 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [133] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7CO or .7CO2 or .7CO3 or :37CO;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 8-(((1R,2R,3R,5S)-2-(2-(4,4-difluorocyclohexyl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one | Ligand Info | |||||
| Structure Description | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH : 8-(((1R,2R,3R,5S)-2-(2-(4,4-difluorocyclohexyl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one | PDB:6HDQ | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [140] |
| PDB Sequence |
NPPPPETSNP
53 NKPKRQTNQL63 QYLLRVVLKT73 LWKHQFAWPF83 QQPVDAVKLN93 LPDYYKIIKT 103 PMDMGTIKKR113 LENNYYWNAQ123 ECIQDFNTMF133 TNCYIYNKPG143 DDIVLMAEAL 153 EKLFLQKINE163 LPT
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FZE or .FZE2 or .FZE3 or :3FZE;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with TG101209 | PDB:4O76 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [2] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1M3 or .1M32 or .1M33 or :31M3;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:93 or .A:94 or .A:97 or .A:132 or .A:135 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-{[1-(3-Methylbenzyl)piperidin-4-Yl]methyl}-4-[(1-Methyl-2-Oxo-1,2-Dihydroquinolin-4-Yl)oxy]butanamide | Ligand Info | |||||
| Structure Description | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR 4-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]-N-({1-[(3-methylphe methyl]piperidin-4-yl}methyl)butanamide | PDB:5DLZ | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [141] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5D1 or .5D12 or .5D13 or :35D1;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:90 or .A:91 or .A:92 or .A:93 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3r,4r)-3-(Cyclohexylmethoxy)piperidin-4-Yl]amino}-3-Methyl-1,2-Dihydro-1,7-Naphthyridin-2-One | Ligand Info | |||||
| Structure Description | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 8-(3R,4R)-3-(cyclohexylmethoxy)piperidin-4-ylamino-3-methyl-1,2-dihydro-1,7- naphthyridin-2-one | PDB:5A85 | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [142] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .78J or .78J2 or .78J3 or :378J;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:141 or .A:144 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-5-[(R)-Hydroxy(Phenyl)methyl]phenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | PDB:4J0R | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [143] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1H2 or .1H22 or .1H23 or :31H2;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[3-(2-Methyl-1-Oxidoquinolin-4-Yl)phenyl]acetamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with a 2-methyl-quinoline ligand | PDB:4MEO | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [144] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .25V or .25V2 or .25V3 or :325V;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(6-Acetylpyrrolo[1,2-a]pyrimidin-8-yl)-N-cyclopropyl-4-methylbenzamide | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to TP-472 | PDB:6V1U | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [18] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QMG or .QMG2 or .QMG3 or :3QMG;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with SKT-68, a 1,4,5-trisubstituted imidazole analogue | PDB:6MH7 | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [131] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JQY or .JQY2 or .JQY3 or :3JQY;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:101 or .A:105 or .A:106 or .A:132 or .A:135 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP81
2.360
PRO82
2.851
PHE83
2.767
GLN85
3.687
PRO86
4.817
VAL87
2.325
ASP88
3.766
LEU92
2.571
LEU94
2.603
TYR97
2.416
ILE101
4.642
|
|||||
| Ligand Name: (8R)-13-ethyl-8-(4-methylphenyl)-5-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR JJ-II-131 | PDB:7LH8 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [145] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XZG or .XZG2 or .XZG3 or :3XZG;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Methyl-~{n}-[3-[[5-Methyl-2-[[4-(4-Methylpiperazin-1-Yl)phenyl]amino]pyrimidin-4-Yl]amino]phenyl]propane-2-Sulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with MA2-014 | PDB:5F5Z | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [98] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5VY or .5VY2 or .5VY3 or :35VY;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:93 or .A:94 or .A:97 or .A:132 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-Methyl-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with a 5-methyl-triazolopyrimidine ligand | PDB:4MEQ | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [144] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .25O or .25O2 or .25O3 or :325O;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-ethyl-6-(pyrrolidin-1-ylsulfonyl)benzo[cd]indol-2(1H)-one | Ligand Info | |||||
| Structure Description | BRD4 Bromodomain 1 with an inhibitor | PDB:5Z90 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [146] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .99U or .99U2 or .99U3 or :399U;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[4-(4-Fluorophenyl)-1-(Piperidin-4-Yl)-1h-Imidazol-5-Yl]-2-(2-Methoxyphenoxy)pyrimidine | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with SB-251527 | PDB:4O7F | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2RQ or .2RQ2 or .2RQ3 or :32RQ;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:101 or .A:105 or .A:106 or .A:132 or .A:135 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP81
2.701
PRO82
2.900
PHE83
2.795
GLN85
3.503
PRO86
4.990
VAL87
2.701
ASP88
4.169
LEU92
2.455
LEU94
2.346
TYR97
2.138
ILE101
4.999
|
|||||
| Ligand Name: 6-[(3S)-3-azanylpiperidin-1-yl]sulfonyl-1-ethyl-benzo[cd]indol-2-one | Ligand Info | |||||
| Structure Description | BRD4 Bromodomain 1 with an inhibitor | PDB:5Z8Z | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [147] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .99R or .99R2 or .99R3 or :399R;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[2-chloro-5-({2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)phenyl]-2-methylpropane-2-sulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor PN1-050 | PDB:7REM | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [148] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4OF or .4OF2 or .4OF3 or :34OF;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:132 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of BRD4(1) bound to inhibitor BUX4 (13) | PDB:6SA3 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [103] |
| PDB Sequence |
RQTNQLQYLL
67 RVVLKTLWKH77 QFAWPFQQPV87 DAVKLNLPDY97 YKIIKTPMDM107 GTIKKRLENN 117 YYWNAQECIQ127 DFNTMFTNCY137 IYNKPGDDIV147 LMAEALEKLF157 LQKINELPT |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L2N or .L2N2 or .L2N3 or :3L2N;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N,5-Dimethyl-N-(4-Methylbenzyl)[1,2,4]triazolo[1,5-A]pyrimidin-7-Amine | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with a 5-methyl-triazolopyrimidine ligand | PDB:4MEN | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | No | [144] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .25K or .25K2 or .25K3 or :325K;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N,N'-{oxybis[(ethane-2,1-diyl)oxy(1-oxoethane-2,1-diyl)piperidine-1,4-diyl]}bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide} | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-052 | PDB:7MR5 | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [77] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZMS or .ZMS2 or .ZMS3 or :3ZMS;style chemicals stick;color identity;select .A:78 or .A:79 or .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N~2~-[5-(Diethylsulfamoyl)-2-Hydroxyphenyl]-3-Ethyl-5-Methyl-1h-Pyrrole-2,4-Dicarboxamide | Ligand Info | |||||
| Structure Description | First bromodomain of BRD4 bound to inhibitor XD28 | PDB:5D26 | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | Yes | [116] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L28 or .L282 or .L283 or :3L28;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-bromo-N-[3-(2-oxo-3H-pyrrol-1-yl)phenyl]benzenesulfonamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 8841880 | PDB:5TI5 | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [133] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7CN or .7CN2 or .7CN3 or :37CN;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-5-[(S)-Hydroxy(Phenyl)methyl]phenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | PDB:4J0S | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [143] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1H3 or .1H32 or .1H33 or :31H3;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3~{s})-5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-2-Methyl-3-Phenyl-3~{h}-Isoindol-1-One | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with PNZ5 isoxazole inhibitor | PDB:5FBX | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [149] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5W4 or .5W42 or .5W43 or :35W4;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-Chloro-5-[1-(3-Methylpyridin-2-Yl)-3-Phenyl-1h-1,2,4-Triazol-5-Yl]pyridin-2(1h)-One | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3-chloro-pyridone ligand | PDB:4MEP | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [144] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .24Y or .24Y2 or .24Y3 or :324Y;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[2-Phenyl-4-(Pyridin-4-Yl)-1h-Imidazol-5-Yl]phenol | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with SB-610251-B | PDB:4O7E | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [2] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2RN or .2RN2 or .2RN3 or :32RN;style chemicals stick;color identity;select .A:78 or .A:79 or .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-[2-(Diethylamino)ethoxy]-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one | Ligand Info | |||||
| Structure Description | Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 6-[2-(diethylamino)ethoxy]-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one | PDB:6KEJ | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [97] |
| PDB Sequence |
NPPPPETSNP
53 NKPKRQTNQL63 QYLLRVVLKT73 LWKHQFAWPF83 QQPVDAVKLN93 LPDYYKIIKT 103 PMDMGTIKKR113 LENNYYWNAQ123 ECIQDFNTMF133 TNCYIYNKPG143 DDIVLMAEAL 153 EKLFLQKINE163 LPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D7F or .D7F2 or .D7F3 or :3D7F;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-ethyl-6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-benzo[cd]indol-2-one | Ligand Info | |||||
| Structure Description | BRD4 Bromodomain 1 with an inhibitor | PDB:5Z9K | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [150] |
| PDB Sequence |
NPPPPETSNP
53 NKPKRQTNQL63 QYLLRVVLKT73 LWKHQFAWPF83 QQPVDAVKLN93 LPDYYKIIKT 103 PMDMGTIKKR113 LENNYYWNAQ123 ECIQDFNTMF133 TNCYIYNKPG143 DDIVLMAEAL 153 EKLFLQKINE163 LPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .99X or .99X2 or .99X3 or :399X;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 8-(((3r,4r,5s)-3-((4,4-Difluorocyclohexyl)methoxy)-5-Methoxypiperidin-4-Yl)amino)-3-Methyl-5-(5-Methylpyridin-3-Yl)-1,7-Naphthyridin-2(1h)-One | Ligand Info | |||||
| Structure Description | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one | PDB:5LJ1 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [80] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6XX or .6XX2 or .6XX3 or :36XX;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:93 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:141 or .A:144 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-{3-[4-(3-Chlorophenyl)piperazin-1-Yl]propyl}-1-(3-Methyl[1,2,4]triazolo[4,3-B]pyridazin-6-Yl)piperidine-4-Carboxamide | Ligand Info | |||||
| Structure Description | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperidine-4-carboxamide | PDB:5DLX | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [141] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5D2 or .5D22 or .5D23 or :35D2;style chemicals stick;color identity;select .A:79 or .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-azanyl-2-oxidanyl-5-[(~{E})-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid | Ligand Info | |||||
| Structure Description | BRD4 (BD1) in complex with APSC-derived ligands (e.g. SSLH01 a sulfasalazine derivate) | PDB:6G0H | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | Yes | [3] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EGE or .EGE2 or .EGE3 or :3EGE;style chemicals stick;color identity;select .A:79 or .A:81 or .A:82 or .A:92 or .A:94 or .A:145 or .A:146 or .A:148 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(5-azanyl-2-chloranyl-phenyl)-1-methyl-4,7-dihydro-2~{H}-cyclohepta[c]pyrrol-8-one | Ligand Info | |||||
| Structure Description | Crystal structure of BRD4(1) in complex with the inhibitor MPM6 | PDB:7B1T | ||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | No | [151] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SOK or .SOK2 or .SOK3 or :3SOK;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 4-((2-(Tert-Butyl)phenyl)amino)-7-(3,5-Dimethylisoxazol-4-Yl)-1,8-Naphthyridine-3-Carboxylic Acid | Ligand Info | |||||
| Structure Description | The first bromodomain of human BRD4 in complex with 3,5 dimethylisoxaxole ligand | PDB:4BW2 | ||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | No | [104] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UTH or .UTH2 or .UTH3 or :3UTH;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 4-Acetyl-N-(3-Carbamoylbenzyl)-3-Ethyl-N,5-Dimethyl-1h-Pyrrole-2-Carboxamide | Ligand Info | |||||
| Structure Description | First bromodomain of BRD4 bound to inhibitor XD47 | PDB:5D3T | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | Yes | [116] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .56Y or .56Y2 or .56Y3 or :356Y;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[(4-Acetyl-3-Ethyl-5-Methyl-1h-Pyrrol-2-Yl)carbonyl]-N-Methyl-1h-Indole-6-Sulfonamide | Ligand Info | |||||
| Structure Description | First bromodomain of BRD4 bound to inhibitor XD41 | PDB:5D3P | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [116] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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|||||
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .57E or .57E2 or .57E3 or :357E;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[3-(5-acetyl-2-ethoxyphenyl)-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human BRD4(1) bromodomain in complex with DR46 | PDB:5OVB | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [113] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AY2 or .AY22 or .AY23 or :3AY2;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (4s)-6-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-4-(2-Hydroxyethoxy)-3-Methyl-3,4-Dihydroquinazolin-2(1h)-One | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with a dihydro-quinazolin ligand | PDB:3SVF | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [152] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WDR or .WDR2 or .WDR3 or :3WDR;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N2-(1,2,3-benzotriazol-5-yl)-N3-(dimethylsulfamoyl)-N6-[(2S)-1-methoxypropan-2-yl]pyridine-2,3,6-triamine | Ligand Info | |||||
| Structure Description | Crystal structure of BRD4 bromodomain 1 (BD1) in complex with N2-(1,2,3-benzotriazol-5-yl)-N3-(dimethylsulfamoyl)-N6-[(2S)-1-methoxypropan-2-yl]pyridine-2,3,6-triamine | PDB:7W3D | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [153] |
| PDB Sequence |
NPPPPETSNP
53 NKPKRTQLYL66 LRVVLLWHQF79 AWPFQQPVDA89 VKLNLPDYYK99 IIKTPMDMGT 109 IKKRLENNYY119 WNAQECIQDF129 NTMFTNCYIY139 NKPGDDIVLM149 AEALEKLFLQ 159
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .89T or .89T2 or .89T3 or :389T;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7~{H}-pteridin-6-one | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 in complex with the inhibitor 16k | PDB:6Q3Z | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [82] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELP
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HG8 or .HG82 or .HG83 or :3HG8;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-ethyl-6-[(3S)-3-oxidanylpiperidin-1-yl]sulfonyl-benzo[cd]indol-2-one | Ligand Info | |||||
| Structure Description | BRD4 Bromodomain 1 with an inhibitor | PDB:5Z8R | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [154] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .99O or .99O2 or .99O3 or :399O;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-{4-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl}-5,7-dimethoxy-4H-1-benzopyran-4-one | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor ZL0516 | PDB:6UWU | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [155] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QKP or .QKP2 or .QKP3 or :3QKP;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:93 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:141 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-[(4-Fluoranylimidazol-1-yl)methyl]quinolin-8-ol | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with 5-((4-fluoro-1H-imidazol-1-yl)methyl)quinolin-8-ol | PDB:6AFR | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [156] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9E3 or .9E32 or .9E33 or :39E3;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (R)-4-(2-(4-(1-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl)phenoxy)ethyl)-1,3-dimethylpiperazin-2-one | Ligand Info | |||||
| Structure Description | Bivalent binding to BET bromodomains | PDB:5AD2 | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [157] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ETU or .ETU2 or .ETU3 or :3ETU;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-[(2s,4r)-2-Methyl-4-(Phenylamino)-6-[4-(Piperidin-1-Ylmethyl)phenyl]-3,4-Dihydroquinolin-1(2h)-Yl]ethanone | Ligand Info | |||||
| Structure Description | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1-(2R,4S)-2-methyl-4-(phenylamino)-6-4-(piperidin-1-ylmethyl)phenyl-1,2,3,4- tetrahydroquinolin-1-yl-ethan-1-one | PDB:5ACY | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [158] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9S3 or .9S32 or .9S33 or :39S3;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 6-(5-Bromo-1-Benzofuran-7-Yl)-9h-Purin-2-Amine | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with a 2-amine-9H-purine ligand | PDB:4XYA | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [22] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .43S or .43S2 or .43S3 or :343S;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 4-[4-[(Dimethylamino)methyl]-2,5-Dimethoxy-Phenyl]-2-Methyl-2,7-Naphthyridin-1-One | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to BI9564 | PDB:6V1L | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [18] |
| PDB Sequence |
NPPPPETSNP
53 NKPKRQTNQL63 QYLLRVVLKT73 LWKHQFAWPF83 QQPVDAVKLN93 LPDYYKIIKT 103 PMDMGTIKKR113 LENNYYWNAQ123 ECIQDFNTMF133 TNCYIYNKPG143 DDIVLMAEAL 153 EKLFLQKINE163 LPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5U6 or .5U62 or .5U63 or :35U6;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one | Ligand Info | |||||
| Structure Description | Crystal structure of BRD4 Bromodomain1 with an inhibitor | PDB:6KEE | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | No | [159] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D7U or .D7U2 or .D7U3 or :3D7U;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-Acetyl-3-Ethyl-N,5-Dimethyl-1h-Pyrrole-2-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of BRD4(1) bound to inhibitor XD46 | PDB:4LZS | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [25] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L46 or .L462 or .L463 or :3L46;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide | Ligand Info | |||||
| Structure Description | First bromodomain of BRD4 bound to inhibitor XD42 | PDB:5D3R | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [116] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .57C or .57C2 or .57C3 or :357C;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-Butyl-8-[(6-Butyl-5,7-Dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-Yl)sulfanylmethyl]-7-Ethyl-Purine-2,6-Dione | Ligand Info | |||||
| Structure Description | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR 3-Butyl-8-(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-7-ethyl-3,7-dihydropurine-2,6-dione | PDB:5EGU | ||||
| Method | X-ray diffraction | Resolution | 2.21 Å | Mutation | No | [71] |
| PDB Sequence |
NPPPPETSNP
53 NRQTNQLQYL66 LRVVLKTLWK76 HQFAWPFQQP86 VDAVKLNLPD96 YYKIIKTPMD 106 MGTIKKRLEN116 NYYWNAQECI126 QDFNTMFTNC136 YIYNKPGDDI146 VLMAEALEKL 156 FLQKINELPT166 E
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5NQ or .5NQ2 or .5NQ3 or :35NQ;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 5-Bromo-N-(1-Ethyl-2-Oxo-1,2-Dihydrobenzo[cd]indol-6-Yl)-2-Methoxybenzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | PDB:5DX4 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [38] |
| PDB Sequence |
GSNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E0C or .E0C2 or .E0C3 or :3E0C;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N6-Acetyl-L-lysine | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H4K8acK12ac) | PDB:3UW9 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [160] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ALY or .ALY2 or .ALY3 or :3ALY;style chemicals stick;color identity;select .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:140 or .A:145 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[3-(8-methyl-1-oxidanylidene-2H-pyrrolo[1,2-a]pyrazin-6-yl)-4-phenoxy-phenyl]methanesulfonamide | Ligand Info | |||||
| Structure Description | BRD4 Bromodomain1 with an inhibitor | PDB:6KEF | ||||
| Method | X-ray diffraction | Resolution | 2.44 Å | Mutation | No | [161] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D7X or .D7X2 or .D7X3 or :3D7X;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one | Ligand Info | |||||
| Structure Description | BRD4 Bromodomain1 with an inhibitor | PDB:6KED | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [162] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D7R or .D7R2 or .D7R3 or :3D7R;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(8-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}octyl)acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of DDB1-CRBN-BRD4(BD1) complex bound to dBET6 PROTAC. | PDB:6BOY | ||||
| Method | X-ray diffraction | Resolution | 3.33 Å | Mutation | Yes | [163] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RN6 or .RN62 or .RN63 or :3RN6;style chemicals stick;color identity;select .C:81 or .C:82 or .C:83 or .C:85 or .C:87 or .C:92 or .C:94 or .C:97 or .C:136 or .C:139 or .C:140 or .C:145 or .C:146 or .C:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: methyl {(6S)-4-(4-chlorophenyl)-2-[(8-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}octyl)carbamoyl]-3,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl}acetate | Ligand Info | |||||
| Structure Description | Crystal structure of DDB1-CRBN-BRD4(BD1) complex bound to dBET23 PROTAC. | PDB:6BN7 | ||||
| Method | X-ray diffraction | Resolution | 3.50 Å | Mutation | Yes | [163] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RN3 or .RN32 or .RN33 or :3RN3;style chemicals stick;color identity;select .C:81 or .C:82 or .C:83 or .C:84 or .C:85 or .C:87 or .C:92 or .C:94 or .C:97 or .C:136 or .C:139 or .C:140 or .C:145 or .C:146 or .C:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-[(4s)-6-(4-Chlorophenyl)-1,4-Dimethyl-5,6-Dihydro-4h-[1,2,4]triazolo[4,3-A][1,5]benzodiazepin-8-Yl]pyridin-2-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain of human BRD4 with benzotriazolo-diazepine scaffold | PDB:4Z1S | ||||
| Method | X-ray diffraction | Resolution | 1.06 Å | Mutation | No | [105] |
| PDB Sequence |
GSTNPPPPET
50 SNPNKPKRQT60 NQLQYLLRVV70 LKTLWKHQFA80 WPFQQPVDAV90 KLNLPDYYKI 100 IKTPMDMGTI110 KKRLENNYYW120 NAQECIQDFN130 TMFTNCYIYN140 KPGDDIVLMA 150 EALEKLFLQK160 INELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .559 or .5592 or .5593 or :3559;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-[3-[[2-Fluoranyl-4-(1-Methylpyrazol-4-Yl)phenyl]amino]-1-[(3~{s})-Oxolan-3-Yl]-6,7-Dihydro-4~{h}-Pyrazolo[4,3-C]pyridin-5-Yl]ethanone | Ligand Info | |||||
| Structure Description | BRD4 bromodomain in complex with Cpd59 ((S)-1-(3-((2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone) | PDB:5KU3 | ||||
| Method | X-ray diffraction | Resolution | 1.14 Å | Mutation | No | [164] |
| PDB Sequence |
STNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6XH or .6XH2 or .6XH3 or :36XH;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1,3-Dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethyloxy)ethyl]benzimidazol-5-yl]pyridin-2-one | Ligand Info | |||||
| Structure Description | BRD4-BD1 complexed with NEO2734 | PDB:7WWZ | ||||
| Method | X-ray diffraction | Resolution | 1.16 Å | Mutation | No | [165] |
| PDB Sequence |
SNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7OW or .7OW2 or .7OW3 or :37OW;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (4r)-6-(4-Chlorophenyl)-1,4-Dimethyl-5,6-Dihydro-4h-[1,2,4]triazolo[4,3-A][1,5]benzodiazepine | Ligand Info | |||||
| Structure Description | Discovery of benzotriazolo diazepines as orally-active inhibitors of BET bromodomains: Crystal structure of BRD4 with CPI-13 | PDB:4X2I | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [105] |
| PDB Sequence |
GSTNPPPPET
50 SNPNKPKRQT60 NQLQYLLRVV70 LKTLWKHQFA80 WPFQQPVDAV90 KLNLPDYYKI 100 IKTPMDMGTI110 KKRLENNYYW120 NAQECIQDFN130 TMFTNCYIYN140 KPGDDIVLMA 150 EALEKLFLQK160 INELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3X0 or .3X02 or .3X03 or :33X0;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor MA9-086 | PDB:7REK | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [166] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R6S or .R6S2 or .R6S3 or :3R6S;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one | Ligand Info | |||||
| Structure Description | Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 17 (5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one) | PDB:6PS9 | ||||
| Method | X-ray diffraction | Resolution | 1.21 Å | Mutation | No | [167] |
| PDB Sequence |
SNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y17 or .Y172 or .Y173 or :3Y17;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:141 or .A:144 or .A:145 or .A:146 or .A:147 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: methyl [(3R)-1-methyl-5-oxopyrrolidin-3-yl]acetate | Ligand Info | |||||
| Structure Description | Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 10 (methyl [(3R)-1-methyl-5-oxopyrrolidin-3-yl]acetate) | PDB:6PRT | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [167] |
| PDB Sequence |
SNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OWA or .OWA2 or .OWA3 or :3OWA;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:88 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-{6-[(2e)-But-2-En-1-Yl]-7-Oxo-6,7-Dihydro-1h-Pyrrolo[2,3-C]pyridin-4-Yl}-N,N-Dimethylbenzamide | Ligand Info | |||||
| Structure Description | BRD4 in complex with Cpd4 ((E)-3-(6-(but-2-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide) | PDB:5I88 | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [168] |
| PDB Sequence |
STNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .69G or .69G2 or .69G3 or :369G;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:92 or .A:94 or .A:97 or .A:105 or .A:106 or .A:132 or .A:136 or .A:139 or .A:140 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: N,N-Dimethyl-3-(6-Methyl-7-Oxo-6,7-Dihydro-1h-Pyrrolo[2,3-C]pyridin-4-Yl)benzamide | Ligand Info | |||||
| Structure Description | BRD4 in complex with Cpd2 (N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide) | PDB:5I80 | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [168] |
| PDB Sequence |
STNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .67B or .67B2 or .67B3 or :367B;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N,N-diethyl-3',4'-dimethoxy-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 15c (N,N-diethyl-3',4'-dimethoxy-6-(1-methyl-5-oxopyrrolidin-3-yl)-[1,1'-biphenyl]-3-sulfonamide) | PDB:6VUJ | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | No | [169] |
| PDB Sequence |
SNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RLY or .RLY2 or .RLY3 or :3RLY;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:132 or .A:135 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (4R)-1-methyl-4-phenylpyrrolidin-2-one | Ligand Info | |||||
| Structure Description | Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 5 (1-methyl-4-phenylpyrrolidin-2-one) | PDB:6VUB | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [169] |
| PDB Sequence |
SNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RLG or .RLG2 or .RLG3 or :3RLG;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4R)-1-methyl-4-{4-[(piperidin-1-yl)sulfonyl]phenyl}pyrrolidin-2-one | Ligand Info | |||||
| Structure Description | Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 7b (1-methyl-4-(4-(piperidin-1-ylsulfonyl)phenyl)pyrrolidin-2-one) | PDB:6VUC | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [169] |
| PDB Sequence |
SNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RLS or .RLS2 or .RLS3 or :3RLS;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-N-propylbenzene-1-sulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 7h (4-(1-methyl-5-oxopyrrolidin-3-yl)-N-propylbenzenesulfonamide) | PDB:6VUF | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [169] |
| PDB Sequence |
SNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RLV or .RLV2 or .RLV3 or :3RLV;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 5-{[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one | Ligand Info | |||||
| Structure Description | Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 18 (5-{[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one) | PDB:6PSB | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [167] |
| PDB Sequence |
SNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y18 or .Y182 or .Y183 or :3Y18;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:144 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: N-{3-[2-methyl-6-(1-methyl-1H-pyrazol-4-yl)-1-oxo-1,2-dihydroisoquinolin-4-yl]phenyl}methanesulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of BRD4 with QC4956 | PDB:6CKR | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [170] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F5V or .F5V2 or .F5V3 or :3F5V;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 4-Acetyl-N-[3-(2-Amino-2-Oxoethoxy)phenyl]-3-Ethyl-5-Methyl-1h-Pyrrole-2-Carboxamide | Ligand Info | |||||
| Structure Description | First bromodomain of BRD4 bound to inhibitor XD26 | PDB:5D24 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [116] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L26 or .L262 or .L263 or :3L26;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Acetyl-N-[3-(Diethylsulfamoyl)phenyl]-3-Ethyl-5-Methyl-1h-Pyrrole-2-Carboxamide | Ligand Info | |||||
| Structure Description | First bromodomain of BRD4 bound to inhibitor XD33 | PDB:5D3J | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [116] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L33 or .L332 or .L333 or :3L33;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide | Ligand Info | |||||
| Structure Description | First bromodomain of BRD4 bound to inhibitor XD27 | PDB:5D25 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [116] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .56M or .56M2 or .56M3 or :356M;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[5-(Diethylsulfamoyl)-2-Hydroxyphenyl]-3-Ethyl-4-(Hydroxyacetyl)-5-Methyl-1h-Pyrrole-2-Carboxamide | Ligand Info | |||||
| Structure Description | First bromodomain of BRD4 bound to inhibitor XD29 | PDB:5D3H | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [116] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .57G or .57G2 or .57G3 or :357G;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 4-[5-(ethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-methyl-1H-pyrazol-4-yl)isoquinolin-1(2H)-one | Ligand Info | |||||
| Structure Description | Crystal Structure of BRD4 with QC4956 | PDB:6CKS | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [170] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F5Y or .F5Y2 or .F5Y3 or :3F5Y;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-Acetyl-3-Ethyl-N-[4-Fluoro-3-(Morpholin-4-Ylsulfonyl)phenyl]-5-Methyl-1h-Pyrrole-2-Carboxamide | Ligand Info | |||||
| Structure Description | First bromodomain of BRD4 bound to inhibitor XD44 | PDB:5D3S | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [116] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .579 or .5792 or .5793 or :3579;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 7-(2-Chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetraazatricyclo trideca-2(6),4,7,10,12-pentaene | Ligand Info | |||||
| Structure Description | Discovery of Epigenetic Regulator I-BET762: Lead Optimization to Afford a Clinical Candidate Inhibitor of the BET Bromodomains | PDB:4C66 | ||||
| Method | X-ray diffraction | Resolution | 1.87 Å | Mutation | No | [123] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H4C or .H4C2 or .H4C3 or :3H4C;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 4-Acetyl-3-Ethyl-5-Methyl-N-[2-Methyl-5-(Methylsulfamoyl)phenyl]-1h-Pyrrole-2-Carboxamide | Ligand Info | |||||
| Structure Description | First bromodomain of BRD4 bound to inhibitor XD40 | PDB:5D3N | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [116] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L40 or .L402 or .L403 or :3L40;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-((1-methyl-2-oxo-1,2,2a1,5a-tetrahydro-6H-pyrido[3',2':6,7]azepino[4,3,2-cd]isoindol-6-yl)methyl)benzamide | Ligand Info | |||||
| Structure Description | BRD4 in complex with 259 | PDB:6JJ5 | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [171] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C6X or .C6X2 or .C6X3 or :3C6X;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-Chloro-N-Cyclopentyl-5-(2-Oxo-2,3-Dihydro-1,3-Thiazol-4-Yl)benzenesulfonamide | Ligand Info | |||||
| Structure Description | Brd4 Bromodomain 1 complex with its novel inhibitors | PDB:4QR4 | ||||
| Method | X-ray diffraction | Resolution | 1.28 Å | Mutation | No | [172] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPT
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BNK or .BNK2 or .BNK3 or :3BNK;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 1-[5-(5-azanyl-1H-benzimidazol-2-yl)-2-methyl-4-phenyl-1H-pyrrol-3-yl]ethanone | Ligand Info | |||||
| Structure Description | BRD4-BD1 in complex with LT-730-903 | PDB:7EIG | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [173] |
| PDB Sequence |
MNPPPPETSN
10 PNKPKRQTNQ20 LQYLLRVVLK30 TLWKHQFAWP40 FQQPVDAVKL50 NLPDYYKIIK 60 TPMDMGTIKK70 RLENNYYWNA80 QECIQDFNTM90 FTNCYIYNKP100 GDDIVLMAEA 110 LEKLFLQKIN120 ELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N03 or .N032 or .N033 or :3N03;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:45 or .A:50 or .A:52 or .A:55 or .A:90 or .A:93 or .A:94 or .A:97 or .A:98 or .A:102 or .A:104; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-Cyclopentyl-3-(2-Oxo-2,3-Dihydro-1,3-Thiazol-4-Yl)benzenesulfonamide | Ligand Info | |||||
| Structure Description | Brd4 Bromodomain 1 complex with its novel inhibitors | PDB:4QR3 | ||||
| Method | X-ray diffraction | Resolution | 1.37 Å | Mutation | No | [172] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPT
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BNJ or .BNJ2 or .BNJ3 or :3BNJ;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 1-methyl-6-(3-(4-methylpiperazine-1-carbonyl)benzyl)-1,2a1,5a,6-tetrahydro-2H-pyrido[3',2':6,7]azepino[4,3,2-cd]isoindol-2-one | Ligand Info | |||||
| Structure Description | BRD4 in complex with 500 | PDB:6JJ6 | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [174] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C89 or .C892 or .C893 or :3C89;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:144 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: N-[3-(Cyclopentylsulfamoyl)-5-(2-Oxo-2,3-Dihydro-1,3-Thiazol-4-Yl)phenyl]cyclopropanecarboxamide | Ligand Info | |||||
| Structure Description | Brd4 Bromodomain 1 complex with its novel inhibitors | PDB:4QR5 | ||||
| Method | X-ray diffraction | Resolution | 1.41 Å | Mutation | No | [172] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPT
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BNM or .BNM2 or .BNM3 or :3BNM;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG056 | PDB:6CJ2 | ||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | No | [78] |
| PDB Sequence |
STNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPT
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X27 or .X272 or .X273 or :3X27;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(2-Fluorophenyl)-2,3-dihydro-1,3-thiazol-2-one | Ligand Info | |||||
| Structure Description | Brd4 Bromodomain 1 complex with 4-(2-FLUOROPHENYL)-1,3-THIAZOL-2(3H)-ONE inhibitor | PDB:4HXN | ||||
| Method | X-ray diffraction | Resolution | 1.49 Å | Mutation | No | [175] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1A7 or .1A72 or .1A73 or :31A7;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 1-[2,4-dimethyl-5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone | Ligand Info | |||||
| Structure Description | BRD4-BD1 in complex with LT-448-138 | PDB:7EHY | ||||
| Method | X-ray diffraction | Resolution | 1.51 Å | Mutation | No | [176] |
| PDB Sequence |
MNPPPPETSN
10 PNKPKRQTNQ20 LQYLLRVVLK30 TLWKHQFAWP40 FQQPVDAVKL50 NLPDYYKIIK 60 TPMDMGTIKK70 RLENNYYWNA80 QECIQDFNTM90 FTNCYIYNKP100 GDDIVLMAEA 110 LEKLFLQKIN120 ELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YD8 or .YD82 or .YD83 or :3YD8;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:43 or .A:45 or .A:50 or .A:52 or .A:55 or .A:94 or .A:97 or .A:98 or .A:104; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 11-cyclopentyl-5-methyl-2-({4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-[(propan-2-yl)oxy]phenyl}amino)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG047 | PDB:6CIS | ||||
| Method | X-ray diffraction | Resolution | 1.51 Å | Mutation | No | [78] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPT
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X26 or .X262 or .X263 or :3X26;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-methoxy-N-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)benzenesulfonamide | Ligand Info | |||||
| Structure Description | BRD4 in complex with ZZM1 | PDB:6JJB | ||||
| Method | X-ray diffraction | Resolution | 1.51 Å | Mutation | No | [177] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BT0 or .BT02 or .BT03 or :3BT0;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:93 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Cyclohexyl-N-{3-(2-Oxo-2,3-Dihydro-1,3-Thiazol-4-Yl)-5-[(Thiophen-2-Ylsulfonyl)amino]phenyl}propanamide | Ligand Info | |||||
| Structure Description | Brd4 Bromodomain 1 complex with 3-CYCLOHEXYL-N-{3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)-5-[(THIOPHEN-2-YLSULFONYL)AMINO]PHENYL}PROPANAMIDE inhibitor | PDB:4HXL | ||||
| Method | X-ray diffraction | Resolution | 1.52 Å | Mutation | No | [175] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1A9 or .1A92 or .1A93 or :31A9;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 11-[(2R)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG071 | PDB:6CJ1 | ||||
| Method | X-ray diffraction | Resolution | 1.53 Å | Mutation | No | [78] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPT
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F2S or .F2S2 or .F2S3 or :3F2S;style chemicals stick;color identity;select .A:78 or .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 11-[(2S)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG071 | PDB:6CJ1 | ||||
| Method | X-ray diffraction | Resolution | 1.53 Å | Mutation | No | [78] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FND or .FND2 or .FND3 or :3FND;style chemicals stick;color identity;select .A:78 or .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[3-(2-Oxo-2,3-Dihydro-1,3-Thiazol-4-Yl)phenyl]thiophene-2-Sulfonamide | Ligand Info | |||||
| Structure Description | Brd4 Bromodomain 1 complex with N-[3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)PHENYL]THIOPHENE-2-SULFONAMIDE inhibitor | PDB:4HXR | ||||
| Method | X-ray diffraction | Resolution | 1.53 Å | Mutation | No | [175] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1A4 or .1A42 or .1A43 or :31A4;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-Azanyl-5-fluoranyl-4-imidazol-1-yl-quinolin-8-ol | Ligand Info | |||||
| Structure Description | crystal structure of the first bromodomain of human BRD4 in complex with compound BDF-2138 | PDB:6LG8 | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [178] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ECR or .ECR2 or .ECR3 or :3ECR;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6,7-Dihydrothieno[3,2-C]pyridin-5(4h)-Yl(1h-Imidazol-1-Yl)methanone | Ligand Info | |||||
| Structure Description | Brd4 Bromodomain 1 complex with 6,7-DIHYDROTHIENO[3,2-C]PYRIDIN-5(4H)-YL(1H-IMIDAZOL-1-YL)METHANONE inhibitor | PDB:4HXK | ||||
| Method | X-ray diffraction | Resolution | 1.61 Å | Mutation | No | [175] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1AJ or .1AJ2 or .1AJ3 or :31AJ;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:132 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-amino-4-(1H-imidazol-1-yl)quinoline-6,8-diol | Ligand Info | |||||
| Structure Description | The first bromodomain of BRD4 with compound BDF-2254 | PDB:5Z5U | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [179] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .96U or .96U2 or .96U3 or :396U;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 1-[4-ethyl-2-methyl-5-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-pyrrol-3-yl]ethanone | Ligand Info | |||||
| Structure Description | BRD4-BD1 in complex with LT-642-602 | PDB:7EHW | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [180] |
| PDB Sequence |
MNPPPPETSN
10 PNKPKRQTNQ20 LQYLLRVVLK30 TLWKHQFAWP40 FQQPVDAVKL50 NLPDYYKIIK 60 TPMDMGTIKK70 RLENNYYWNA80 QECIQDFNTM90 FTNCYIYNKP100 GDDIVLMAEA 110 LEKLFLQKIN120 ELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J4O or .J4O2 or .J4O3 or :3J4O;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:43 or .A:45 or .A:50 or .A:52 or .A:55 or .A:94 or .A:97 or .A:98 or .A:104; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: N-(4-((1H-Imidazol-1-yl)methyl)-8-hydroxyquinolin-2-yl)acetamide | Ligand Info | |||||
| Structure Description | The first bromodomain of BRD4 with compound BDF-1253 | PDB:5Z5V | ||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | No | [179] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .96X or .96X2 or .96X3 or :396X;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-(1-methylpyrazol-4-yl)-1H-pyrrol-3-yl]ethanone | Ligand Info | |||||
| Structure Description | RD4-BD1 in complex with LT-872-297 | PDB:7EIK | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [181] |
| PDB Sequence |
MNPPPPETSN
10 PNKPKRQTNQ20 LQYLLRVVLK30 TLWKHQFAWP40 FQQPVDAVKL50 NLPDYYKIIK 60 TPMDMGTIKK70 RLENNYYWNA80 QECIQDFNTM90 FTNCYIYNKP100 GDDIVLMAEA 110 LEKLFLQKIN120 ELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J4R or .J4R2 or .J4R3 or :3J4R;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:43 or .A:45 or .A:50 or .A:52 or .A:55 or .A:94 or .A:97 or .A:98 or .A:104; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[4-[4-ethanoyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]phenyl]ethanamide | Ligand Info | |||||
| Structure Description | BRD4-BD1 in complex with LT-909-110 | PDB:7EIL | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [182] |
| PDB Sequence |
MNPPPPETSN
10 PNKPKRQTNQ20 LQYLLRVVLK30 TLWKHQFAWP40 FQQPVDAVKL50 NLPDYYKIIK 60 TPMDMGTIKK70 RLENNYYWNA80 QECIQDFNTM90 FTNCYIYNKP100 GDDIVLMAEA 110 LEKLFLQKIN120 ELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .909 or .9092 or .9093 or :3909;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:43 or .A:45 or .A:50 or .A:52 or .A:55 or .A:94 or .A:97 or .A:98 or .A:104; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 2-methoxy-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide | Ligand Info | |||||
| Structure Description | BRD4 in complex with 138A | PDB:6JJ3 | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [177] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BS6 or .BS62 or .BS63 or :3BS6;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:144 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-{[(3-Methyl-1,2-Oxazol-5-Yl)methyl]sulfanyl}[1,2,4]triazolo[4,3-A]pyridine | Ligand Info | |||||
| Structure Description | Brd4 Bromodomain 1 complex with 3-{[(3-METHYL-1,2-OXAZOL-5-YL)METHYL]SULFANYL}[1,2,4]TRIAZOLO[4,3-A]PYRIDINE inhibitor | PDB:4HXO | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [175] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1A6 or .1A62 or .1A63 or :31A6;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Azanyl-7-bromanyl-4-imidazol-1-yl-quinolin-8-ol | Ligand Info | |||||
| Structure Description | crystal structure of the first bromodomain of human BRD4 in complex with compound BDF-2143 | PDB:6LG9 | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | No | [183] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ECU or .ECU2 or .ECU3 or :3ECU;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:105 or .A:132 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[(5-Chloro-8-hydroxyquinolin-7-yl)methyl]pyrrolidin-2-one | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with compound BDF-1038 | PDB:6LG5 | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [184] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EC3 or .EC32 or .EC33 or :3EC3;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Azanyl-6-fluoranyl-4-imidazol-1-yl-quinolin-8-ol | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with compound BDF-2030 | PDB:6LG7 | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [185] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ECF or .ECF2 or .ECF3 or :3ECF;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 7-Chloro-5-nitroquinolin-8-ol | Ligand Info | |||||
| Structure Description | crystal structure of the first bromodomain of human BRD4 in complex with compound BDF-1024 | PDB:6LG4 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [186] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EC0 or .EC02 or .EC03 or :3EC0;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-ethyl-6,7-dimethoxyquinazolin-4-amine | Ligand Info | |||||
| Structure Description | Crystal structure of fragment bound with Brd4 | PDB:5HQ7 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [187] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPTE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .64S or .64S2 or .64S3 or :364S;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: (2r)-2,6-Dimethyl-2h-1,4-Benzoxazin-3(4h)-One | Ligand Info | |||||
| Structure Description | Crystal structure of fragment bound with Brd4 | PDB:5HQ6 | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [188] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPT
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .64R or .64R2 or .64R3 or :364R;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[8-oxidanyl-4-(pyridin-2-ylamino)quinolin-2-yl]ethanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of human BRD4 in complex with compound BDF-1021 | PDB:6LG6 | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [189] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EC9 or .EC92 or .EC93 or :3EC9;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-amino-4-(1H-imidazol-1-yl)quinolin-8-ol | Ligand Info | |||||
| Structure Description | The first bromodomain of BRD4 with compound BDF-2141 | PDB:5Z5T | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [179] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .96R or .96R2 or .96R3 or :396R;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: NC-III-49-1 | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain (BD1) of human BRD4 (BRD4-1) in complex with bivalent inhibitor NC-III-49-1 | PDB:7LA9 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [77] |
| PDB Sequence |
TNQLQYLLRV
69 VLKTLWKHQF79 AWPFQQPVDA89 VKLNLPDYYK99 IIKTPMDMGT109 IKKRLENNYY 119 WNAQECIQDF129 NTMFTNCYIY139 NKPGDDIVLM149 AEALEKLFLQ159 KINEL |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XR7 or .XR72 or .XR73 or :3XR7;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[3-(2-Oxo-2,3-Dihydro-1,3-Thiazol-4-Yl)phenyl]-1-Phenylmethanesulfonamide | Ligand Info | |||||
| Structure Description | Brd4 Bromodomain 1 complex with N-[3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)PHENYL]-1-PHENYLMETHANESULFONAMIDE inhibitor | PDB:4HXS | ||||
| Method | X-ray diffraction | Resolution | 1.43 Å | Mutation | No | [175] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1A3 or .1A32 or .1A33 or :31A3;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3~{S})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{S})-1-(4-methylphenyl)ethyl]amino]-3~{H}-quinoxalin-2-one | Ligand Info | |||||
| Structure Description | BRD4 bound with compound Bdi4 | PDB:5XI4 | ||||
| Method | X-ray diffraction | Resolution | 1.49 Å | Mutation | No | [190] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8F0 or .8F02 or .8F03 or :38F0;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-{3-(2-Oxo-2,3-Dihydro-1,3-Thiazol-4-Yl)-5-[(Thiophen-2-Ylsulfonyl)amino]phenyl}butanamide | Ligand Info | |||||
| Structure Description | Brd4 Bromodomain 1 complex with N-{3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)-5-[(THIOPHEN-2-YLSULFONYL)AMINO]PHENYL}BUTANAMIDE inhibitor | PDB:4HXM | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [175] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1A8 or .1A82 or .1A83 or :31A8;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3~{R})-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3~{H}-quinoxalin-2-one | Ligand Info | |||||
| Structure Description | BRD4 BD1 bound with compound 10 | PDB:6LIH | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [191] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EDF or .EDF2 or .EDF3 or :3EDF;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3~{R})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{R})-1-phenylethyl]amino]-3~{H}-quinoxalin-2-one | Ligand Info | |||||
| Structure Description | BRD4 bound with compound Bdi3 | PDB:5XI3 | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | No | [192] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8F6 or .8F62 or .8F63 or :38F6;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-(2-Oxo-1,3-oxazolidin-3-yl)benzamide | Ligand Info | |||||
| Structure Description | Brd4 Bromodomain 1 complex with 4-(2-OXO-1,3-OXAZOLIDIN-3-YL)BENZAMIDE inhibitor | PDB:4HXP | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [175] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1A5 or .1A52 or .1A53 or :31A5;style chemicals stick;color identity;select .A:81 or .A:87 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3~{R})-6-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one | Ligand Info | |||||
| Structure Description | BRD4-BD1 bound with compound 40 | PDB:6LIM | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [193] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EE9 or .EE92 or .EE93 or :3EE9;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:144 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3~{R})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{S})-1-(4-methylphenyl)ethyl]amino]-3~{H}-quinoxalin-2-one | Ligand Info | |||||
| Structure Description | BRD4 bound with compound Bdi2 | PDB:5XI2 | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [194] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8F9 or .8F92 or .8F93 or :38F9;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(4-cyclopropyl-1,3,3-trimethyl-2-oxoquinoxalin-6-yl)-4-methylbenzenesulfonamide | Ligand Info | |||||
| Structure Description | BRD4 bound with compound Bdi1 | PDB:5XHY | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [195] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8FC or .8FC2 or .8FC3 or :38FC;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3~{R})-4-cyclopropyl-1,3-dimethyl-6-(1~{H}-pyrrol-2-yl)-3~{H}-quinoxalin-2-one | Ligand Info | |||||
| Structure Description | BRD4-BD1 bound with ligand 103 | PDB:6JI3 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [196] |
| PDB Sequence |
MNPPPPETSN
52 PNKPKRQTNQ62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK 102 TPMDMGTIKK112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA 152 LEKLFLQKIN162 ELPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BW6 or .BW62 or .BW63 or :3BW6;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3R)-4-cyclopropyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]-3,4-dihydroquinoxalin-2(1H)-one | Ligand Info | |||||
| Structure Description | brd4-bd1 bound with ligand 138 | PDB:6JI4 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [197] |
| PDB Sequence |
NPPPPETSNP
53 NKPKRQTNQL63 QYLLRVVLKT73 LWKHQFAWPF83 QQPVDAVKLN93 LPDYYKIIKT 103 PMDMGTIKKR113 LENNYYWNAQ123 ECIQDFNTMF133 TNCYIYNKPG143 DDIVLMAEAL 153 EKLFLQKINE163 LPT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BOF or .BOF2 or .BOF3 or :3BOF;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3R)-4-cyclopentyl-6-[2-(2,4-dimethylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3H-quinoxalin-2-one | Ligand Info | |||||
| Structure Description | brd4-bd1 bound with ligand 167 | PDB:6JI5 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [198] |
| PDB Sequence |
NPPPPETSNP
53 NKPKRQTNQL63 QYLLRVVLKT73 LWKHQFAWPF83 QQPVDAVKLN93 LPDYYKIIKT 103 PMDMGTIKKR113 LENNYYWNAQ123 ECIQDFNTMF133 TNCYIYNKPG143 DDIVLMAEAL 153 EKLFLQKINE163 LP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BQ0 or .BQ02 or .BQ03 or :3BQ0;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:91 or .A:92 or .A:94 or .A:97 or .A:135 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-(4-(3-methylbenzyl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone | Ligand Info | |||||
| Structure Description | Human BRD4 C-terminal bromodomain with 1-(4-(3-methylbenzyl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone | PDB:6FFD | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [199] |
| PDB Sequence |
SSKVSEQLKC
356 CSGILKEMFA366 KKHAAYAWPF376 YKPVDVEALG386 LHDYCDIIKH396 PMDMSTIKSK 406 LEAREYRDAQ416 EFGADVRLMF426 SNCYKYNPPD436 HEVVAMARKL446 QDVFEMRFAK 456 MPD
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D7T or .D7T2 or .D7T3 or :3D7T;style chemicals stick;color identity;select .A:374 or .A:375 or .A:376 or .A:380 or .A:387 or .A:390 or .A:429 or .A:432 or .A:433 or .A:437 or .A:438 or .A:439 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 8-Methoxy-6-methylquinolin-4-ol | Ligand Info | |||||
| Structure Description | Solution NMR structures of BRD4 first bromodomain with small compound MMQO | PDB:5Z9C | ||||
| Method | Solution NMR | Resolution | N.A. | Mutation | No | [200] |
| PDB Sequence |
PNKPKRQTNQ
62 LQYLLRVVLK72 TLWKHQFAWP82 FQQPVDAVKL92 NLPDYYKIIK102 TPMDMGTIKK 112 RLENNYYWNA122 QECIQDFNTM132 FTNCYIYNKP142 GDDIVLMAEA152 LEKLFLQKIN 162 ELPTEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MQO or .MQO2 or .MQO3 or :3MQO;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:87 or .A:92 or .A:94 or .A:97 or .A:101 or .A:136 or .A:139 or .A:140 or .A:144 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | BRD4_Bromodomain1 complex with pyrrolopyridone compound 27 | PDB:6VIZ | ||||
| Method | X-ray diffraction | Resolution | 2.39 Å | Mutation | No | [201] |
| PDB Sequence |
TNQLQYLLRV
69 VLKTLWKHQF79 AWPFQQPVDA89 VKLNLPDYYK99 IIKTPMDMGT109 IKKRLENNYY 119 WNAQECIQDF129 NTMFTNCYIY139 NKPGDDIVLM149 AEALEKLFLQ159 KINELP |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QYY or .QYY2 or .QYY3 or :3QYY;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:141 or .A:144 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-(3-Cyclopropyl-5-Methyl-1h-Pyrazol-4-Yl)-7-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-8-Methoxy-5h-Pyrido[4,3-B]indole | Ligand Info | |||||
| Structure Description | BRD4 bromodomain 2 in complex with gamma-carboline-containing compound, number 18. | PDB:4Z93 | ||||
| Method | X-ray diffraction | Resolution | 1.27 Å | Mutation | No | [29] |
| PDB Sequence |
KVSEQLKCSG
359 ILKEMFAKKH369 AAYAWPFYKP379 VDVEALGLHD389 YDIIKHPMDM400 STIKSKLEAR 410 EYRDAQEFGA420 DVRLMFSNCY430 KYNPPDHEVV440 AMARKLQDVF450 EMRFAKMPDE 460
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4LD or .4LD2 or .4LD3 or :34LD;style chemicals stick;color identity;select .A:374 or .A:375 or .A:376 or .A:378 or .A:379 or .A:380 or .A:381 or .A:385 or .A:387 or .A:390 or .A:425 or .A:428 or .A:429 or .A:432 or .A:433 or .A:437 or .A:438 or .A:439 or .A:442 or .A:443; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP374
2.571
PRO375
2.622
PHE376
2.802
LYS378
4.526
PRO379
4.608
VAL380
2.369
ASP381
4.311
LEU385
2.351
LEU387
2.453
TYR390
2.592
|
|||||
| Ligand Name: 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | BRD4_Bromodomain2 complex with pyrrolopyridone compound 18 | PDB:6VIX | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | No | [201] |
| PDB Sequence |
HMEQLKCCSG
359 ILKEMFAKKH369 AAYAWPFYKP379 VDVEALGLHD389 YCDIIKHPMD399 MSTIKSKLEA 409 REYRDAQEFG419 ADVRLMFSNC429 YKYNPPDHEV439 VAMARKLQDV449 FEMRFAK |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QYV or .QYV2 or .QYV3 or :3QYV;style chemicals stick;color identity;select .A:374 or .A:375 or .A:376 or .A:379 or .A:380 or .A:381 or .A:384 or .A:385 or .A:387 or .A:390 or .A:429 or .A:432 or .A:433 or .A:434 or .A:437 or .A:438 or .A:439 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-Methyl-5-(Methylamino)-6-Phenylpyridazin-3(2h)-One | Ligand Info | |||||
| Structure Description | BRD4_BD2-A-35165 | PDB:5UF0 | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [202] |
| PDB Sequence |
HMEQLKCCSG
359 ILKEMFAKKH369 AAYAWPFYKP379 VDVEALGLHD389 YCDIIKHPMD399 MSTIKSKLEA 409 REYRDAQEFG419 ADVRLMFSNC429 YKYNPPDHEV439 VAMARKLQDV449 FEMRFAKM |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .89J or .89J2 or .89J3 or :389J;style chemicals stick;color identity;select .A:374 or .A:375 or .A:376 or .A:380 or .A:381 or .A:384 or .A:387 or .A:390 or .A:429 or .A:432 or .A:433 or .A:437 or .A:439; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-Methoxy-2-Methyl-6-(2-Phenoxyphenyl)pyridazin-3(2h)-One | Ligand Info | |||||
| Structure Description | BRD4_BD2_A-1342843 | PDB:5UEZ | ||||
| Method | X-ray diffraction | Resolution | 1.51 Å | Mutation | No | [202] |
| PDB Sequence |
SHMEQLKCCS
358 GILKEMFAKK368 HAAYAWPFYK378 PVDVEALGLH388 DYCDIIKHPM398 DMSTIKSKLE 408 AREYRDAQEF418 GADVRLMFSN428 CYKYNPPDHE438 VVAMARKLQD448 VFEMRFAKM |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .89G or .89G2 or .89G3 or :389G;style chemicals stick;color identity;select .A:374 or .A:375 or .A:376 or .A:380 or .A:384 or .A:387 or .A:390 or .A:429 or .A:432 or .A:433 or .A:437 or .A:438 or .A:439 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[3-(6-Methyl-7-Oxo-6,7-Dihydro-1h-Pyrrolo[2,3-C]pyridin-4-Yl)-4-Phenoxyphenyl]methanesulfonamide | Ligand Info | |||||
| Structure Description | BRD4 Bromodomain 2 with A-1359643 | PDB:5UVX | ||||
| Method | X-ray diffraction | Resolution | 1.53 Å | Mutation | No | [203] |
| PDB Sequence |
HMEQLKCCSG
359 ILKEMFAKKH369 AAYAWPFYKP379 VDVEALGLHD389 YCDIIKHPMD399 MSTIKSKLEA 409 REYRDAQEFG419 ADVRLMFSNC429 YKYNPPDHEV439 VAMARKLQDV449 FEMRFAKM |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8NM or .8NM2 or .8NM3 or :38NM;style chemicals stick;color identity;select .A:374 or .A:375 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381 or .A:385 or .A:387 or .A:390 or .A:429 or .A:432 or .A:433 or .A:437 or .A:438 or .A:439 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-[2-(4-Chlorophenoxy)phenyl]-2-Methyl-1h-Pyrrole-3-Carboxamide | Ligand Info | |||||
| Structure Description | BRD4_BD2_A-1344772 | PDB:5UES | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [204] |
| PDB Sequence |
SHMEQLKCCS
358 GILKEMFAKK368 HAAYAWPFYK378 PVDVEALGLH388 DYCDIIKHPM398 DMSTIKSKLE 408 AREYRDAQEF418 GADVRLMFSN428 CYKYNPPDHE438 VVAMARKLQD448 VFEMRFAKM |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .87S or .87S2 or .87S3 or :387S;style chemicals stick;color identity;select .A:374 or .A:375 or .A:376 or .A:380 or .A:387 or .A:390 or .A:429 or .A:432 or .A:433 or .A:437 or .A:438 or .A:439 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Methyl-5-(2-Phenoxyphenyl)pyridin-2(1h)-One | Ligand Info | |||||
| Structure Description | BRD4 Bromodomain 2 with A-1354689 | PDB:5UVZ | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [205] |
| PDB Sequence |
SHMEQLKCCS
358 GILKEMFAKK368 HAAYAWPFYK378 PVDVEALGLH388 DYCDIIKHPM398 DMSTIKSKLE 408 AREYRDAQEF418 GADVRLMFSN428 CYKYNPPDHE438 VVAMARKLQD448 VFEMRFAKM |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8NP or .8NP2 or .8NP3 or :38NP;style chemicals stick;color identity;select .A:374 or .A:375 or .A:376 or .A:380 or .A:387 or .A:390 or .A:429 or .A:432 or .A:433 or .A:437 or .A:438 or .A:439 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-(Cyclopropylmethyl)-2-Methyl-10-[(Methylsulfonyl)methyl]-2,4,6,7-Tetrahydro-3h-2,4,7-Triazadibenzo[cd,F]azulen-3-One | Ligand Info | |||||
| Structure Description | BRD4_BD2_A-1461028 | PDB:5UVU | ||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | No | [206] |
| PDB Sequence |
MEQLKCCSGI
360 LKEMFAKKHA370 AYAWPFYKPV380 DVEALGLHDY390 CDIIKHPMDM400 STIKSKLEAR 410 EYRDAQEFGA420 DVRLMFSNCY430 KYNPPDHEVV440 AMARKLQDVF450 EMRFAKM |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8O4 or .8O42 or .8O43 or :38O4;style chemicals stick;color identity;select .A:374 or .A:375 or .A:376 or .A:378 or .A:379 or .A:380 or .A:381 or .A:385 or .A:387 or .A:390 or .A:429 or .A:432 or .A:433 or .A:437 or .A:438 or .A:439 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 7-(Cyclopropylmethyl)-2-Methyl-10-[(Propan-2-Yl)sulfonyl]-2,4,6,7-Tetrahydro-3h-2,4,7-Triazadibenzo[cd,F]azulen-3-One | Ligand Info | |||||
| Structure Description | BRD4_BD2_A-1454056 | PDB:5UVT | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | No | [207] |
| PDB Sequence |
EQLKCCSGIL
361 KEMFAKKHAA371 YAWPFYKPVD381 VEALGLHDYC391 DIIKHPMDMS401 TIKSKLEARE 411 YRDAQEFGAD421 VRLMFSNCYK431 YNPPDHEVVA441 MARKLQDVFE451 MRFAKM |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8NV or .8NV2 or .8NV3 or :38NV;style chemicals stick;color identity;select .A:374 or .A:375 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381 or .A:385 or .A:387 or .A:390 or .A:429 or .A:432 or .A:433 or .A:437 or .A:438 or .A:439 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[3-(7-Methyl-1-Oxo-2,6-Dihydro-1h-Pyrrolo[3,4-D]pyridazin-5-Yl)-4-Phenoxyphenyl]ethanesulfonamide | Ligand Info | |||||
| Structure Description | BRD4_BD2_A-1390146 | PDB:5UEQ | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [208] |
| PDB Sequence |
MEQLKCCSGI
360 LKEMFAKKHA370 AYAWPFYKPV380 DVEALGLHDY390 CDIIKHPMDM400 STIKSKLEAR 410 EYRDAQEFGA420 DVRLMFSNCY430 KYNPPDHEVV440 AMARKLQDVF450 EMRFAKM |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .87M or .87M2 or .87M3 or :387M;style chemicals stick;color identity;select .A:374 or .A:375 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381 or .A:385 or .A:387 or .A:390 or .A:429 or .A:432 or .A:433 or .A:437 or .A:438 or .A:439 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Ethyl 3-Methyl-4-Oxo-4,5,6,7-Tetrahydro-2h-Isoindole-1-Carboxylate | Ligand Info | |||||
| Structure Description | BRD4_BD2_A-581577 | PDB:5UEP | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [209] |
| PDB Sequence |
SHMEQLKCCS
358 GILKEMFAKK368 HAAYAWPFYK378 PVDVEALGLH388 DYCDIIKHPM398 DMSTIKSKLE 408 AREYRDAQEF418 GADVRLMFSN428 CYKYNPPDHE438 VVAMARKLQD448 VFEMRFAKM |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .88P or .88P2 or .88P3 or :388P;style chemicals stick;color identity;select .A:374 or .A:375 or .A:376 or .A:380 or .A:387 or .A:390 or .A:429 or .A:432 or .A:433 or .A:439; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[4-(2,4-Difluorophenoxy)-3-(1-Methyl-7-Oxo-6,7-Dihydro-1h-Pyrrolo[2,3-C]pyridin-3-Yl)phenyl]ethanesulfonamide | Ligand Info | |||||
| Structure Description | BRD4_BD2_A-1395017 | PDB:5UEO | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [210] |
| PDB Sequence |
HMEQLKCCSG
359 ILKEMFAKKH369 AAYAWPFYKP379 VDVEALGLHD389 YCDIIKHPMD399 MSTIKSKLEA 409 REYRDAQEFG419 ADVRLMFSNC429 YKYNPPDHEV439 VAMARKLQDV449 FEMRFAKM |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .87G or .87G2 or .87G3 or :387G;style chemicals stick;color identity;select .A:374 or .A:375 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381 or .A:385 or .A:387 or .A:390 or .A:429 or .A:432 or .A:433 or .A:437 or .A:438 or .A:439 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[3-(3-Methyl-4-Oxo-4,5,6,7-Tetrahydro-2h-Isoindol-1-Yl)-4-Phenoxyphenyl]methanesulfonamide | Ligand Info | |||||
| Structure Description | BRD4_BD2_A-1359930 | PDB:5UER | ||||
| Method | X-ray diffraction | Resolution | 1.87 Å | Mutation | No | [211] |
| PDB Sequence |
SHMEQLKCCS
358 GILKEMFAKK368 HAAYAWPFYK378 PVDVEALGLH388 DYCDIIKHPM398 DMSTIKSKLE 408 AREYRDAQEF418 GADVRLMFSN428 CYKYNPPDHE438 VVAMARKLQD448 VFEMRFAKM |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .87P or .87P2 or .87P3 or :387P;style chemicals stick;color identity;select .A:374 or .A:375 or .A:376 or .A:378 or .A:379 or .A:380 or .A:381 or .A:385 or .A:387 or .A:390 or .A:429 or .A:432 or .A:433 or .A:437 or .A:438 or .A:439 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-[5-(2-Aminophenyl)-2-methyl-1H-pyrrol-3-yl]ethan-1-one | Ligand Info | |||||
| Structure Description | BRD4_BD2_A-556343 | PDB:5UEV | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [212] |
| PDB Sequence |
HMEQLKCCSG
359 ILKEMFAKKH369 AAYAWPFYKP379 VDVEALGLHD389 YCDIIKHPMD399 MSTIKSKLEA 409 REYRDAQEFG419 ADVRLMFSNC429 YKYNPPDHEV439 VAMARKLQDV449 FEMRFAKM |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .88Y or .88Y2 or .88Y3 or :388Y;style chemicals stick;color identity;select .A:374 or .A:375 or .A:376 or .A:378 or .A:379 or .A:380 or .A:381 or .A:387 or .A:390 or .A:429 or .A:432 or .A:433 or .A:439; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 7-(Cyclopropylmethyl)-10-(Ethylsulfonyl)-2-Methyl-2,4,6,7-Tetrahydro-3h-2,4,7-Triazadibenzo[cd,F]azulen-3-One | Ligand Info | |||||
| Structure Description | BRD4 Bromodomain 2 with A-1457066 | PDB:5UVV | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [213] |
| PDB Sequence |
SHMEQLKCCS
358 GILKEMFAKK368 HAAYAWPFYK378 PVDVEALGLH388 DYCDIIKHPM398 DMSTIKSKLE 408 AREYRDAQEF418 GADVRLMFSN428 CYKYNPPDHE438 VVAMARKLQD448 VFEMRFAKM |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8NS or .8NS2 or .8NS3 or :38NS;style chemicals stick;color identity;select .A:374 or .A:375 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381 or .A:385 or .A:387 or .A:390 or .A:429 or .A:432 or .A:433 or .A:437 or .A:438 or .A:439 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-{2-[(Cyclopropylmethyl)amino]-5-(Ethylsulfonyl)phenyl}-6-Methyl-1,6-Dihydro-7h-Pyrrolo[2,3-C]pyridin-7-One | Ligand Info | |||||
| Structure Description | BRD4_BD2_A-1406537 | PDB:5UVS | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [214] |
| PDB Sequence |
SHMEQLKCCS
358 GILKEMFAKK368 HAAYAWPFYK378 PVDVEALGLH388 DYCDIIKHPM398 DMSTIKSKLE 408 AREYRDAQEF418 GADVRLMFSN428 CYKYNPPDHE438 VVAMARKLQD448 VFEMRFAKM |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8O1 or .8O12 or .8O13 or :38O1;style chemicals stick;color identity;select .A:374 or .A:375 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381 or .A:387 or .A:390 or .A:425 or .A:429 or .A:432 or .A:433 or .A:437 or .A:438 or .A:439 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-Methyl-4-(2-Phenoxyphenyl)-1,6-Dihydro-7h-Pyrrolo[2,3-C]pyridin-7-One | Ligand Info | |||||
| Structure Description | BRD4 Bromodomain 2 with A-1349391 | PDB:5UVY | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [215] |
| PDB Sequence |
SHMEQLKCCS
358 GILKEMFAKK368 HAAYAWPFYK378 PVDVEALGLH388 DYCDIIKHPM398 DMSTIKSKLE 408 AREYRDAQEF418 GADVRLMFSN428 CYKYNPPDHE438 VVAMARKLQD448 VFEMRFAKM |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8NJ or .8NJ2 or .8NJ3 or :38NJ;style chemicals stick;color identity;select .A:374 or .A:375 or .A:376 or .A:380 or .A:387 or .A:390 or .A:429 or .A:432 or .A:433 or .A:437 or .A:438 or .A:439 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-methyl-5-phenyl-1H-pyrrole-3-carboxamide | Ligand Info | |||||
| Structure Description | BRD4_BD2_A-1308586 | PDB:5UET | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | No | [216] |
| PDB Sequence |
SHMEQLKCCS
358 GILKEMFAKK368 HAAYAWPFYK378 PVDVEALGLH388 DYCDIIKHPM398 DMSTIKSKLE 408 AREYRDAQEF418 GADVRLMFSN428 CYKYNPPDHE438 VVAMARKLQD448 VFEMRFAKM |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .87V or .87V2 or .87V3 or :387V;style chemicals stick;color identity;select .A:374 or .A:375 or .A:376 or .A:380 or .A:387 or .A:390 or .A:429 or .A:432 or .A:433 or .A:439; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[[Ethyl(dihydroxy)-lambda4-sulfanyl]amino]-10,12-difluoro-23-methyl-8,19-dioxa-23-azatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one | Ligand Info | |||||
| Structure Description | BRD4_BD2_A-1497627 | PDB:5UEX | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | No | [202] |
| PDB Sequence |
SHMEQLKCCS
358 GILKEMFAKK368 HAAYAWPFYK378 PVDVEALGLH388 DYCDIIKHPM398 DMSTIKSKLE 408 AREYRDAQEF418 GADVRLMFSN428 CYKYNPPDHE438 VVAMARKLQD448 VFEMRFAKM |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .89D or .89D2 or .89D3 or :389D;style chemicals stick;color identity;select .A:374 or .A:375 or .A:376 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381 or .A:385 or .A:387 or .A:390 or .A:425 or .A:428 or .A:429 or .A:432 or .A:433 or .A:437 or .A:438 or .A:439 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP374
3.019
PRO375
2.636
PHE376
2.970
TYR377
3.554
LYS378
2.618
PRO379
2.794
VAL380
3.428
ASP381
2.848
LEU385
3.181
LEU387
3.213
|
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| Ligand Name: 5-[2-(2,4-Difluorophenoxy)-5-[[ethyl(dihydroxy)-lambda4-sulfanyl]amino]phenyl]-4-ethoxy-1-methylpyridin-2-one | Ligand Info | |||||
| Structure Description | BRD4_BD2_A-1412838 | PDB:5UEY | ||||
| Method | X-ray diffraction | Resolution | 2.41 Å | Mutation | No | [202] |
| PDB Sequence |
HMEQLKCCSG
359 ILKEMFAKKH369 AAYAWPFYKP379 VDVEALGLHD389 YCDIIKHPMD399 MSTIKSKLEA 409 REYRDAQEFG419 ADVRLMFSNC429 YKYNPPDHEV439 VAMARKLQDV449 FEMRFAKM |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .88M or .88M2 or .88M3 or :388M;style chemicals stick;color identity;select .A:374 or .A:375 or .A:376 or .A:378 or .A:379 or .A:380 or .A:381 or .A:385 or .A:387 or .A:390 or .A:429 or .A:432 or .A:433 or .A:437 or .A:438 or .A:439 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: ~{N}-(1-adamantylmethyl)-2-[(7~{R},9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the first bromodomain of BRD4 in complex with a BzD ligand | PDB:7AJN | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | No | [217] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RGW or .RGW2 or .RGW3 or :3RGW;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:85 or .A:87 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:141 or .A:144 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(ethylsulfonylmethyl)pyridin-3-yl]-8-methyl-4H-pyrrolo[1,2-a]pyrazin-1-one | Ligand Info | |||||
| Structure Description | BRD4 Bromodomain1 with an inhibitor | PDB:6KEG | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | No | [218] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D89 or .D892 or .D893 or :3D89;style chemicals stick;color identity;select .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:92 or .A:94 or .A:97 or .A:136 or .A:139 or .A:140 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural and thermodynamic characterization of the binding of isoliquiritigenin to the first bromodomain of BRD4. FEBS J. 2019 May;286(9):1656-1667. | ||||
| REF 2 | Acetyl-lysine binding site of bromodomain-containing protein 4 (BRD4) interacts with diverse kinase inhibitors. ACS Chem Biol. 2014 May 16;9(5):1160-71. | ||||
| REF 3 | Discovery of an Unexpected Similarity in Ligand Binding Between BRD4 and PPARgamma. doi:10.26434/chemrxiv.11472618. | ||||
| REF 4 | Benzodiazepines and benzotriazepines as protein interaction inhibitors targeting bromodomains of the BET family. Bioorg Med Chem. 2012 Mar 15;20(6):1878-86. | ||||
| REF 5 | Identification of a Benzoisoxazoloazepine Inhibitor (CPI-0610) of the Bromodomain and Extra-Terminal (BET) Family as a Candidate for Human Clinical Trials. J Med Chem. 2016 Feb 25;59(4):1330-9. | ||||
| REF 6 | RVX-208, an inducer of ApoA-I in humans, is a BET bromodomain antagonist.PLoS One.2013 Dec 31;8(12):e83190. | ||||
| REF 7 | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J Med Chem. 2021 Nov 11;64(21):15772-15786. | ||||
| REF 8 | Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design. J Med Chem. 2021 Oct 14;64(19):14247-14265. | ||||
| REF 9 | BRD4 Profiling Identifies Critical Chronic Lymphocytic Leukemia Oncogenic Circuits and Reveals Sensitivity to PLX51107, a Novel Structurally Distinct BET Inhibitor. Cancer Discov. 2018 Apr;8(4):458-477. | ||||
| REF 10 | Optimization of a Series of Bivalent Triazolopyridazine Based Bromodomain and Extraterminal Inhibitors: The Discovery of (3R)-4-[2-[4-[1-(3-Methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one (AZD5153). J Med Chem. 2016 Sep 8;59(17):7801-17. | ||||
| REF 11 | Suppression of inflammation by a synthetic histone mimic. Nature. 2010 Dec 23;468(7327):1119-23. | ||||
| REF 12 | BRD4_Bromodomain1-A1376855 | ||||
| REF 13 | 1,3-Dimethyl Benzimidazolones Are Potent, Selective Inhibitors of the BRPF1 Bromodomain. ACS Med Chem Lett. 2014 Sep 10;5(11):1190-5. | ||||
| REF 14 | Discovery, Design, and Optimization of Isoxazole Azepine BET Inhibitors. ACS Med Chem Lett. 2013 Jul 16;4(9):835-40. | ||||
| REF 15 | Structure-guided design of potent diazobenzene inhibitors for the BET bromodomains. J Med Chem. 2013 Nov 27;56(22):9251-64. | ||||
| REF 16 | The commonly used PI3-kinase probe LY294002 is an inhibitor of BET bromodomains. ACS Chem Biol. 2014 Feb 21;9(2):495-502. | ||||
| REF 17 | Fragment-Based Discovery of Low-Micromolar ATAD2 Bromodomain Inhibitors. J Med Chem. 2015 Jul 23;58(14):5649-73. | ||||
| REF 18 | Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains. J Med Chem. 2020 Mar 26;63(6):3227-3237. | ||||
| REF 19 | Down-regulation of NF- B transcriptional activity in HIV-associated kidney disease by BRD4 inhibition. J Biol Chem. 2012 Aug 17;287(34):28840-51. | ||||
| REF 20 | Inhibition of BET recruitment to chromatin as an effective treatment for MLL-fusion leukaemia. Nature. 2011 Oct 2;478(7370):529-33. | ||||
| REF 21 | Crystal structure of BRD4 first bromodomain in complex with a 3,5-dimethylisoxazol ligand | ||||
| REF 22 | 9H-purine scaffold reveals induced-fit pocket plasticity of the BRD9 bromodomain. J Med Chem. 2015 Mar 26;58(6):2718-36. | ||||
| REF 23 | Biochemical and cellular mechanism of protein kinase CK2 inhibition by deceptive curcumin. FEBS J. 2020 May;287(9):1850-1864. | ||||
| REF 24 | Identification of a chemical probe for bromo and extra C-terminal bromodomain inhibition through optimization of a fragment-derived hit. J Med Chem. 2012 Nov 26;55(22):9831-7. | ||||
| REF 25 | 4-Acyl pyrroles: mimicking acetylated lysines in histone code reading. Angew Chem Int Ed Engl. 2013 Dec 23;52(52):14055-9. | ||||
| REF 26 | Discovery of the natural product 3',4',7,8-tetrahydroxyflavone as a novel and potent selective BRD4 bromodomain 2 inhibitor. J Enzyme Inhib Med Chem. 2021 Dec;36(1):903-913. | ||||
| REF 27 | Structure-Based Discovery of CF53 as a Potent and Orally Bioavailable Bromodomain and Extra-Terminal (BET) Bromodomain Inhibitor. J Med Chem. 2018 Jul 26;61(14):6110-6120. | ||||
| REF 28 | Discovery of novel BET inhibitors by drug repurposing of nitroxoline and its analogues. Org Biomol Chem. 2017 Nov 15;15(44):9352-9361. | ||||
| REF 29 | Structure-Based Design of -Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors. J Med Chem. 2015 Jun 25;58(12):4927-39. | ||||
| REF 30 | Spatially constrained tandem bromodomain inhibition bolsters sustained repression of BRD4 transcriptional activity for TNBC cell growth. Proc Natl Acad Sci U S A. 2018 Jul 31;115(31):7949-7954. | ||||
| REF 31 | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of CBP/P300 | ||||
| REF 32 | BET inhibition silences expression of MYCN and BCL2 and induces cytotoxicity in neuroblastoma tumor models. PLoS One. 2013 Aug 23;8(8):e72967. | ||||
| REF 33 | Antibody-Mediated Delivery of Chimeric BRD4 Degraders. Part 2: Improvement of In Vitro Antiproliferation Activity and In Vivo Antitumor Efficacy. J Med Chem. 2021 Mar 11;64(5):2576-2607. | ||||
| REF 34 | Design and Optimization of Benzopiperazines as Potent Inhibitors of BET Bromodomains. ACS Med Chem Lett. 2017 Jul 14;8(8):847-852. | ||||
| REF 35 | BET bromodomain inhibitors regulate keratinocyte plasticity. Nat Chem Biol. 2021 Mar;17(3):280-290. | ||||
| REF 36 | Brd4 Bromodomain 1 complex with a fragment 3,4-Dihydro-3-methyl-2(1H)-quinazolinon | ||||
| REF 37 | Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer. ACS Med Chem Lett. 2018 Feb 13;9(3):262-267. | ||||
| REF 38 | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation. J Med Chem. 2016 Feb 25;59(4):1565-79. | ||||
| REF 39 | Structure-Based Discovery and Optimization of Benzo[ d]isoxazole Derivatives as Potent and Selective BET Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer (CRPC). J Med Chem. 2018 Apr 12;61(7):3037-3058. | ||||
| REF 40 | Y06014 is a selective BET inhibitor for the treatment of prostate cancer. Acta Pharmacol Sin. 2021 Dec;42(12):2120-2131. | ||||
| REF 41 | Design, synthesis and pharmacological characterization of N-(3-ethylbenzo[d]isoxazol-5-yl) sulfonamide derivatives as BRD4 inhibitors against acute myeloid leukemia. Acta Pharmacol Sin. 2022 Oct;43(10):2735-2748. | ||||
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| REF 43 | Structure-Based Discovery and Optimization of Furo[3,2-c]pyridin-4(5H)-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors. J Med Chem. 2022 Apr 14;65(7):5760-5799. | ||||
| REF 44 | Crystal structure of hBRD4 in complex with BL-BI06 reveals a novel synthesized inhibitor that induces Beclin1-independent/ATG5-dependent autophagic cell death in breast cancer | ||||
| REF 45 | Benzoxazinone-containing 3,5-dimethylisoxazole derivatives as BET bromodomain inhibitors for treatment of castration-resistant prostate cancer. Eur J Med Chem. 2018 May 25;152:542-559. | ||||
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| REF 51 | Design of thienopyranone-based BET inhibitors that bind multiple synthetic lethality targets. Sci Rep. 2020 Jul 21;10(1):12027. | ||||
| REF 52 | Structure-Based Discovery of 4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethylisoxazole (CD161) as a Potent and Orally Bioavailable BET Bromodomain Inhibitor. J Med Chem. 2017 May 11;60(9):3887-3901. | ||||
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| REF 57 | Discovery and lead identification of quinazoline-based BRD4 inhibitors. Bioorg Med Chem Lett. 2018 Nov 15;28(21):3483-3488. | ||||
| REF 58 | Discovery of a new chemical series of BRD4(1) inhibitors using protein-ligand docking and structure-guided design. Bioorg Med Chem Lett. 2015 Jul 15;25(14):2818-23. | ||||
| REF 59 | Design and Characterization of Novel Covalent Bromodomain and Extra-Terminal Domain (BET) Inhibitors Targeting a Methionine. J Med Chem. 2018 Sep 27;61(18):8202-8211. | ||||
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| REF 61 | Discovery of QCA570 as an Exceptionally Potent and Efficacious Proteolysis Targeting Chimera (PROTAC) Degrader of the Bromodomain and Extra-Terminal (BET) Proteins Capable of Inducing Complete and Durable Tumor Regression. J Med Chem. 2018 Aug 9;61(15):6685-6704. | ||||
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| REF 72 | Characterization of a dual BET/HDAC inhibitor for treatment of pancreatic ductal adenocarcinoma. Int J Cancer. 2020 Nov 15;147(10):2847-2861. | ||||
| REF 73 | PI by NMR: Probing CH-Pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy. Angew Chem Int Ed Engl. 2020 Aug 24;59(35):14861-14868. | ||||
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| REF 81 | Discovery of I-BRD9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition. J Med Chem. 2016 Feb 25;59(4):1425-39. | ||||
| REF 82 | Designing Dual Inhibitors of Anaplastic Lymphoma Kinase (ALK) and Bromodomain-4 (BRD4) by Tuning Kinase Selectivity. J Med Chem. 2019 Mar 14;62(5):2618-2637. | ||||
| REF 83 | 4-Methyl-1,2,3-Triazoles as N-Acetyl-Lysine Mimics Afford Potent BET Bromodomain Inhibitors with Improved Selectivity. J Med Chem. 2021 Jul 22;64(14):10497-10511. | ||||
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| REF 85 | Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with YF3-6 | ||||
| REF 86 | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-076 | ||||
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| REF 94 | Direct photocapture of bromodomains using tropolone chemical probes | ||||
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| REF 96 | Crystal Structure of the first bromodomain of BRD4 in complex with AYC | ||||
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| REF 99 | Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with XR844 | ||||
| REF 100 | Crystal Structure of the first bromodomain of human BRD4 in complex with (+)-JD1, an Organometallic BET Bromodomain Inhibitor | ||||
| REF 101 | Direct NMR Probing of Hydration Shells of Protein Ligand Interfaces and Its Application to Drug Design. J Med Chem. 2017 Nov 9;60(21):8708-8715. | ||||
| REF 102 | Application of Atypical Acetyl-lysine Methyl Mimetics in the Development of Selective Inhibitors of the Bromodomain-Containing Protein 7 (BRD7)/Bromodomain-Containing Protein 9 (BRD9) Bromodomains. J Med Chem. 2020 Jun 11;63(11):5816-5840. | ||||
| REF 103 | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines. J Med Chem. 2020 Dec 24;63(24):15603-15620. | ||||
| REF 104 | Naphthyridines as novel BET family bromodomain inhibitors. ChemMedChem. 2014 Mar;9(3):580-9. | ||||
| REF 105 | Discovery of Benzotriazolo[4,3-d][1,4]diazepines as Orally Active Inhibitors of BET Bromodomains. ACS Med Chem Lett. 2015 Mar 25;7(2):145-50. | ||||
| REF 106 | The Structure Based Design of Dual Hdac/Bet Inhibitors as Novel Epigenetic Probes.. doi:10.1039/C3MD00285C. | ||||
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| REF 110 | Fluorinated aromatic amino acids are sensitive 19F NMR probes for bromodomain-ligand interactions. ACS Chem Biol. 2014 Dec 19;9(12):2755-60. | ||||
| REF 111 | Crystal structure of BRD4-BD1 bound with hjp64 | ||||
| REF 112 | BET Bromodomain Inhibitors with One-Step Synthesis Discovered from Virtual Screen. J Med Chem. 2017 Jun 22;60(12):4805-4817. | ||||
| REF 113 | Chemical Space Expansion of Bromodomain Ligands Guided by in Silico Virtual Couplings (AutoCouple). ACS Cent Sci. 2018 Feb 28;4(2):180-188. | ||||
| REF 114 | BET N-terminal bromodomain inhibition selectively blocks Th17 cell differentiation and ameliorates colitis in mice. Proc Natl Acad Sci U S A. 2017 Mar 14;114(11):2952-2957. | ||||
| REF 115 | 4-Acyl Pyrrole Capped HDAC Inhibitors: A New Scaffold for Hybrid Inhibitors of BET Proteins and Histone Deacetylases as Antileukemia Drug Leads. J Med Chem. 2021 Oct 14;64(19):14620-14646. | ||||
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| REF 118 | N,N Dimethylacetamide a drug excipient that acts as bromodomain ligand for osteoporosis treatment. Sci Rep. 2017 Feb 8;7:42108. | ||||
| REF 119 | Assessment of Bromodomain Target Engagement by a Series of BI2536 Analogues with Miniaturized BET-BRET. ChemMedChem. 2016 Dec 6;11(23):2575-2581. | ||||
| REF 120 | Crystal structure of the first bromodomain of BRD4 in complex with a benzo-diazepine ligand | ||||
| REF 121 | Selective N-Terminal BET Bromodomain Inhibitors by Targeting Non-Conserved Residues and Structured Water Displacement*. Angew Chem Int Ed Engl. 2021 Jan 18;60(3):1220-1226. | ||||
| REF 122 | Crystal structure of the first bromodomain of human BRD4 in complex with a tetrahydroquinoline analogue | ||||
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| REF 124 | Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor MA9-060 | ||||
| REF 125 | 1,4-Dihydropyridinebutyrolactone-derived ring-opened ester and amide analogs targeting BET bromodomains. Arch Pharm (Weinheim). 2022 Nov;355(11):e2200288. | ||||
| REF 126 | Biased multicomponent reactions to develop novel bromodomain inhibitors. J Med Chem. 2014 Nov 13;57(21):9019-27. | ||||
| REF 127 | Crystal Structure of the first bromodomain of human BRD4 in complex with a triazolo-phthalazine ligand | ||||
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| REF 129 | Fragment-based discovery of bromodomain inhibitors part 1: inhibitor binding modes and implications for lead discovery. J Med Chem. 2012 Jan 26;55(2):576-86. | ||||
| REF 130 | Crystal structure of fragment bound with Brd4 | ||||
| REF 131 | Molecular Basis for the N-Terminal Bromodomain-and-Extra-Terminal-Family Selectivity of a Dual Kinase-Bromodomain Inhibitor. J Med Chem. 2018 Oct 25;61(20):9316-9334. | ||||
| REF 132 | Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening. ACS Med Chem Lett. 2016 Sep 20;7(12):1213-1218. | ||||
| REF 133 | Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations. ACS Omega. 2017 Aug 31;2(8):4760-4771. | ||||
| REF 134 | Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe. J Med Chem. 2017 Jan 26;60(2):695-709. | ||||
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| REF 136 | Discovery and characterization of small molecule inhibitors of the BET family bromodomains. J Med Chem. 2011 Jun 9;54(11):3827-38. | ||||
| REF 137 | Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor MA9-177 | ||||
| REF 138 | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | ||||
| REF 139 | BRD4 Bromodomain 1 with an inhibitor | ||||
| REF 140 | Aiming to Miss a Moving Target: Bromo and Extra Terminal Domain (BET) Selectivity in Constrained ATAD2 Inhibitors. J Med Chem. 2018 Sep 27;61(18):8321-8336. | ||||
| REF 141 | Protein-Protein Interaction Inhibition (2P2I)-Oriented Chemical Library Accelerates Hit Discovery. ACS Chem Biol. 2016 Aug 19;11(8):2140-8. | ||||
| REF 142 | Structure-Based Optimization of Naphthyridones into Potent ATAD2 Bromodomain Inhibitors. J Med Chem. 2015 Aug 13;58(15):6151-78. | ||||
| REF 143 | Optimization of 3,5-dimethylisoxazole derivatives as potent bromodomain ligands. J Med Chem. 2013 Apr 25;56(8):3217-27. | ||||
| REF 144 | Discovery of novel small-molecule inhibitors of BRD4 using structure-based virtual screening. J Med Chem. 2013 Oct 24;56(20):8073-88. | ||||
| REF 145 | Dihydropyridine Lactam Analogs Targeting BET Bromodomains. ChemMedChem. 2022 Jan 5;17(1):e202100407. | ||||
| REF 146 | BRD4 Bromodomain 1 with an inhibitor | ||||
| REF 147 | BRD4 Bromodomain 1 with an inhibitor | ||||
| REF 148 | Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor PN1-050 | ||||
| REF 149 | Crystal structure of the first bromodomain of human BRD4 in complex with PNZ5 isoxazole inhibitor | ||||
| REF 150 | BRD4 Bromodomain 1 with an inhibitor | ||||
| REF 151 | A novel pan-selective bromodomain inhibitor for epigenetic drug design. Eur J Med Chem. 2023 Mar 5;249:115139. | ||||
| REF 152 | Crystal Structure of the first bromodomain of human BRD4 in complex with a dihydro-quinazolin ligand | ||||
| REF 153 | Discovery of BET specific bromodomain inhibitors with a novel scaffold. Bioorg Med Chem. 2022 Oct 15;72:116967. | ||||
| REF 154 | BRD4 Bromodomain 1 with an inhibitor | ||||
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| REF 157 | Potent and selective bivalent inhibitors of BET bromodomains. Nat Chem Biol. 2016 Dec;12(12):1097-1104. | ||||
| REF 158 | Autism-like syndrome is induced by pharmacological suppression of BET proteins in young mice. J Exp Med. 2015 Oct 19;212(11):1771-81. | ||||
| REF 159 | Crystal structure of BRD4 Bromodomain1 with an inhibitor | ||||
| REF 160 | Histone recognition and large-scale structural analysis of the human bromodomain family. Cell. 2012 Mar 30;149(1):214-31. | ||||
| REF 161 | BRD4 Bromodomain1 with an inhibitor | ||||
| REF 162 | BRD4 Bromodomain1 with an inhibitor | ||||
| REF 163 | Plasticity in binding confers selectivity in ligand-induced protein degradation. Nat Chem Biol. 2018 Jul;14(7):706-714. | ||||
| REF 164 | Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300. J Med Chem. 2016 Dec 8;59(23):10549-10563. | ||||
| REF 165 | Targeting CDCP1 gene transcription coactivated by BRD4 and CBP/p300 in castration-resistant prostate cancer. Oncogene. 2022 Jun;41(23):3251-3262. | ||||
| REF 166 | Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor MA9-086 | ||||
| REF 167 | Synthesis and elaboration of N-methylpyrrolidone as an acetamide fragment substitute in bromodomain inhibition. Bioorg Med Chem. 2019 Dec 15;27(24):115157. | ||||
| REF 168 | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains. J Med Chem. 2016 Jun 9;59(11):5391-402. | ||||
| REF 169 | Substituted 1-methyl-4-phenylpyrrolidin-2-ones - Fragment-based design of N-methylpyrrolidone-derived bromodomain inhibitors. Eur J Med Chem. 2020 Apr 1;191:112120. | ||||
| REF 170 | Design, synthesis and biological evaluation of novel 4-phenylisoquinolinone BET bromodomain inhibitors. Bioorg Med Chem Lett. 2018 Jun 1;28(10):1811-1816. | ||||
| REF 171 | BRD4 in complex with ZZM1 | ||||
| REF 172 | Fragment-based drug discovery of 2-thiazolidinones as BRD4 inhibitors: 2. Structure-based optimization. J Med Chem. 2015 Feb 12;58(3):1281-97. | ||||
| REF 173 | BRD4-BD1 in complex with LT-730-903 | ||||
| REF 174 | BRD4 in complex with ZZM1 | ||||
| REF 175 | Fragment-based drug discovery of 2-thiazolidinones as inhibitors of the histone reader BRD4 bromodomain. J Med Chem. 2013 May 23;56(10):3833-51. | ||||
| REF 176 | BRD4-BD1 in complex with LT-642-602 | ||||
| REF 177 | Discovery of Benzo[cd]indol-2(1H)-ones and Pyrrolo[4,3,2-de]quinolin-2(1H)-ones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with Selectivity for the First Bromodomain with Potential High Efficiency against Acute Gouty Arthritis. J Med Chem. 2019 Dec 26;62(24):11080-11107. | ||||
| REF 178 | Lead-Opt: An efficient tool for structural optimization of lead compounds | ||||
| REF 179 | Development and evaluation of a novel series of Nitroxoline-derived BET inhibitors with antitumor activity in renal cell carcinoma. Oncogenesis. 2018 Nov 2;7(11):83. | ||||
| REF 180 | BRD4-BD1 in complex with LT-642-602 | ||||
| REF 181 | RD4-BD1 in complex with LT-872-297 | ||||
| REF 182 | Discovery of 1-(5-(1H-benzo[d]imidazole-2-yl)-2,4-dimethyl-1H-pyrrol-3-yl)ethan-1-one derivatives as novel and potent bromodomain and extra-terminal (BET) inhibitors with anticancer efficacy. doi:10.1016/j.ejmech.2021.113953. | ||||
| REF 183 | Lead-Opt: An efficient tool for structural optimization of lead compounds | ||||
| REF 184 | Lead-Opt: An efficient tool for structural optimization of lead compounds | ||||
| REF 185 | Lead-Opt: An efficient tool for structural optimization of lead compounds | ||||
| REF 186 | Lead-Opt: An efficient tool for structural optimization of lead compounds | ||||
| REF 187 | Crystal structure of fragment bound with Brd4 | ||||
| REF 188 | Crystal structure of fragment bound with Brd4 | ||||
| REF 189 | Lead-Opt: An efficient tool for structural optimization of lead compounds | ||||
| REF 190 | BRD4 bound with compound Bdi4 | ||||
| REF 191 | BRD4 BD1 bound with compound 10 | ||||
| REF 192 | BRD4 bound with compound Bdi3 | ||||
| REF 193 | BRD4-BD1 bound with compound 40 | ||||
| REF 194 | BRD4 bound with compound Bdi2 | ||||
| REF 195 | BRD4 bound with compound Bdi1 | ||||
| REF 196 | brd4-bd1 bound with ligand 103 | ||||
| REF 197 | brd4-bd1 bound with ligand 138 | ||||
| REF 198 | brd4-bd1 bound with ligand 167 | ||||
| REF 199 | Design and Synthesis of Tetrahydroquinoxalines as Domain Selective BET Inhibitors | ||||
| REF 200 | A New Quinoline BRD4 Inhibitor Targets a Distinct Latent HIV-1 Reservoir for Reactivation from Other "Shock" Drugs. J Virol. 2018 Apr 27;92(10):e02056-17. | ||||
| REF 201 | Discovery of N-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain. J Med Chem. 2020 May 28;63(10):5585-5623. | ||||
| REF 202 | Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors. J Med Chem. 2017 May 11;60(9):3828-3850. | ||||
| REF 203 | BRD4 Bromodomain 2 with A-1359643 | ||||
| REF 204 | Complex structure of BRD4_BD2_A-1344772 | ||||
| REF 205 | BRD4 Bromodomain 2 with A-1354689 | ||||
| REF 206 | Complex structure of BRD4_BD2_A-1461028 | ||||
| REF 207 | Complex structure of BRD4_BD2_A-1454056 | ||||
| REF 208 | Complex structure of BRD4_BD2_A-1390146 | ||||
| REF 209 | Complex structure of BRD4_BD2_A-581577 | ||||
| REF 210 | Complex structure of BRD4_BD2_A-1395017 | ||||
| REF 211 | Complex structure of BRD4_BD2_A-1359930 | ||||
| REF 212 | Complex structure of BRD4_BD2_A-556343 | ||||
| REF 213 | BRD4 Bromodomain 2 with A-1457066 | ||||
| REF 214 | Complex structure of BRD4_BD2_A-1406537 | ||||
| REF 215 | BRD4 Bromodomain 2 with A-1349391 | ||||
| REF 216 | Complex structure of BRD4_BD2_A-1308586 | ||||
| REF 217 | Crystal Structure of the first bromodomain of BRD4 in complex with a BzD ligand | ||||
| REF 218 | BRD4 Bromodomain1 with an inhibitor | ||||
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