Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T86597 | Target Info | |||
| Target Name | HUMAN bromodomain-containing protein 2 (BRD2) | ||||
| Synonyms | Really interesting new gene 3 protein; RING3; O27.1.1; KIAA9001 | ||||
| Gene Name | BRD2 | ||||
| Biochemical Class | Bromodomain | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Acetaminophen | Ligand Info | |||||
| Structure Description | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-(4-hydroxyphenyl) acetamide | PDB:4A9J | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
VTNQLQYLHK
84 VVMKALWKHQ94 FAWPFRQPVD104 AVKLGLPDYH114 KIIKQPMDMG124 TIKRRLENNY 134 YWAASECMQD144 FNTMFTNCYI154 YNKPTDDIVL164 MAQTLEKIFL174 QKVASMPQEE 184 QE
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| Ligand Name: Volasertib | Ligand Info | |||||
| Structure Description | Crystal structure of the first bromodomain (BD1) of human BRD2 bound to volasertib | PDB:7LAK | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [2] |
| PDB Sequence |
GRVTNQLQYL
82 HKVVMKALWK92 HQFAWPFRQP102 VDAVKLGLPD112 YHKIIKQPMD122 MGTIKRRLEN 132 NYYWAASECM142 QDFNTMFTNC152 YIYNKPTDDI162 VLMAQTLEKI172 FLQKVASMPQ 182 EEQELVVTIP192
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| Ligand Name: Apabetalone | Ligand Info | |||||
| Structure Description | X-ray crystal structure of bromodomain 2 of human brd2 in complex with rvx208 to 1.08 A resolution | PDB:4J1P | ||||
| Method | X-ray diffraction | Resolution | 1.08 Å | Mutation | No | [3] |
| PDB Sequence |
SMGKLSEQLK
351 HCNGILKELL361 SKKHAAYAWP371 FYKPVDASAL381 GLHDYHDIIK391 HPMDLSTVKR 401 KMENRDYRDA411 QEFAADVRLM421 FSNCYKYNPP431 DHDVVAMARK441 LQDVFEFRYA 451 KMPD
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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:370 or .A:371 or .A:372 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:430 or .A:433 or .A:435; 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: BI 2536 | Ligand Info | |||||
| Structure Description | Crystal structure of the second bromodomain (BD2) of human BRD2 bound to BI2536 | PDB:7L9G | ||||
| Method | X-ray diffraction | Resolution | 1.36 Å | Mutation | No | [2] |
| PDB Sequence |
LSEQLKHCNG
355 ILKELLSKKH365 AAYAWPFYKP375 VDASALGLHD385 YHDIIKHPMD395 LSTVKRKMEN 405 RDYRDAQEFA415 ADVRLMFSNC425 YKYNPPDHDV435 VAMARKLQDV445 FEFRYAKMPD 455
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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:370 or .A:371 or .A:372 or .A:374 or .A:376 or .A:378 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:433 or .A:435; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: ABBV-744 | Ligand Info | |||||
| Structure Description | BRD2_Bromodomain1 complex with inhibitor 744 | PDB:6ONY | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [4] |
| PDB Sequence |
GRVTNQLQYL
82 HKVVMKALWK92 HQFAWPFRQP102 VDAVKLGLPD112 YHKIIKQPMD122 MGTIKRRLEN 132 NYYWAASECM142 QDFNTMFTNC152 YIYNKPTDDI162 VLMAQTLEKI172 FLQKVASMPQ 182 EEQE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HWV or .HWV2 or .HWV3 or :3HWV;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:101 or .A:102 or .A:103 or .A:104 or .A:107 or .A:108 or .A:110 or .A:113 or .A:152 or .A:155 or .A:156 or .A:157 or .A:160 or .A:162 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: GSK525762 | Ligand Info | |||||
| Structure Description | Crystal structure of BRD2(BD2) W370F mutant with ligand I-BET 762 bound | PDB:5DFC | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [5] |
| PDB Sequence |
LSEQLKHCNG
355 ILKELLSKKH365 AAYAFPFYKP375 VDASALGLHD385 YHDIIKHPMD395 LSTVKRKMEN 405 RDYRDAQEFA415 ADVRLMFSNC425 YKYNPPDHDV435 VAMARKLQDV445 FEFRYAKMP |
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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:370 or .A:371 or .A:372 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:433 or .A:434 or .A:435 or .A:438; 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: I-BET151 | Ligand Info | |||||
| Structure Description | N-Terminal Bromodomain of Human BRD2 With IBET-151 | PDB:4ALG | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [6] |
| PDB Sequence |
PGRVTNQLQY
35 LHKVVMKALW45 KHQFAWPFRQ55 PVDAVKLGLP65 DYHKIIKQPM75 DMGTIKRRLE 85 NNYYWAASEC95 MQDFNTMFTN105 CYIYNKPTDD115 IVLMAQTLEK125 IFLQKVASMP 135 QEEQELVV
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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:51 or .A:52 or .A:53 or .A:55 or .A:57 or .A:62 or .A:64 or .A:67 or .A:106 or .A:109 or .A:110 or .A:115 or .A:116 or .A:119; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: BIC1 | Ligand Info | |||||
| Structure Description | Crystal structure of the human BRD2 BD1 bromodomain in complex with a BRD2-interactive compound, BIC1 | PDB:3AQA | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [7] |
| PDB Sequence |
GRVTNQLQYL
82 HKVVKALWKH93 QFAWPFRQPV103 DAVKLGLPDY113 HKIIKQPDGT125 IKRRLENNYY 135 WAASECQDFN146 TFTNCYIYNK157 PTDDIVLAQT168 LEKIFLQKVA178 SPQEEQE |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BYH or .BYH2 or .BYH3 or :3BYH;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:101 or .A:103 or .A:108 or .A:110 or .A:113 or .A:152 or .A:155 or .A:156 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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| Ligand Name: SGC-CBP30 | Ligand Info | |||||
| Structure Description | Crystal structure of BRD2 second bromodomain in complex with SGC-CBP30 chemical probe | PDB:5BT5 | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [8] |
| PDB Sequence |
LSEQLKHCNG
355 ILKELLSKKH365 AAYAWPFYKP375 VDASALGLHD385 YHDIIKHPMD395 LSTVKRKMEN 405 RDYRDAQEFA415 ADVRLMFSNC425 YKYNPPDHDV435 VAMARKLQDV445 FEFRYAKMPD 455
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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:370 or .A:371 or .A:372 or .A:374 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:433 or .A:434 or .A:435 or .A:438; color #00ffc7; 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 second bromodomain (BD2) of human BRD2 bound to bromosporine | PDB:7L6D | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [2] |
| PDB Sequence |
LSEQLKHCNG
355 ILKELLSKKH365 AAYAWPFYKP375 VDASALGLHD385 YHDIIKHPMD395 LSTVKRKMEN 405 RDYRDAQEFA415 ADVRLMFSNC425 YKYNPPDHDV435 VAMARKLQDV445 FEFRYAKMPD 455
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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:370 or .A:371 or .A:372 or .A:374 or .A:375 or .A:376 or .A:377 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:433 or .A:435; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: ET bromodomain inhibitor | Ligand Info | |||||
| Structure Description | Crystal structure of BRD2(BD2) mutant with ligand ET bound (METHYL (2R)- 2-[(4S)-6-(4-CHLOROPHENYL)-8-METHOXY-1-METHYL-4H-[1,2,4]TRIAZOLO[4,3-A][1, 4]BENZODIAZEPIN-4-YL]BUTANOATE) | PDB:4QEW | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [9] |
| PDB Sequence |
GKLSEQLKHC
353 NGILKELLSK363 KHAAYAWPFY373 KPVDASALGA383 HDYHDIIKHP393 MDLSTVKRKM 403 ENRDYRDAQE413 FAADVRLMFS423 NCYKYNPPDH433 DVVAMARKLQ443 DVFEFRYAKM 453 PD
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .31P or .31P2 or .31P3 or :331P;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:434 or .A:435 or .A:438; 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: ME bromodomain inhibitor | Ligand Info | |||||
| Structure Description | Human Brd2(BD2) mutant in complex with ME | PDB:5O39 | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | Yes | [10] |
| PDB Sequence |
GKLSEQLKHC
353 NGILKELLSK363 KHAAYAWPFY373 KPVDASALGV383 HDYHDIIKHP393 MDLSTVKRKM 403 ENRDYRDAQE413 FAADVRLMFS423 NCYKYNPPDH433 DVVAMARKLQ443 DVFEFRYAKM 453 PD
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .31O or .31O2 or .31O3 or :331O;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:374 or .A:375 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:434 or .A:435 or .A:438; 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: Ro5203280 | Ligand Info | |||||
| Structure Description | Crystal structure of the second bromodomain (BD2) of human BRD2 bound to Ro3280 | PDB:7L9J | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [2] |
| PDB Sequence |
LSEQLKHCNG
355 ILKELLSKKH365 AAYAWPFYKP375 VDASALGLHD385 YHDIIKHPMD395 LSTVKRKMEN 405 RDYRDAQEFA415 ADVRLMFSNC425 YKYNPPDHDV435 VAMARKLQDV445 FEFRYAKMPD 455
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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:370 or .A:371 or .A:372 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:433 or .A:435; 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-Butanediol | Ligand Info | |||||
| Structure Description | Crystal structure of the second bromodomain (BD2) of human BRD2 bound to LRRK2-IN-1 | PDB:7L9K | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [2] |
| PDB Sequence |
GKLSEQLKHC
353 NGILKELLSK363 KHAAYAWPFY373 KPVDASALGL383 HDYHDIIKHP393 MDLSTVKRKM 403 ENRDYRDAQE413 FAADVRLMFS423 NCYKYNPPDH433 DVVAMARKLQ443 DVFEFRYAKM 453 PD
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BU1 or .BU12 or .BU13 or :3BU1;style chemicals stick;color identity;select .A:426 or .A:440 or .A:443 or .A:444 or .A:447; 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 BRD2 with I-BET726 (GSK1324726A) | PDB:4UYF | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [11] |
| PDB Sequence |
> Chain A
NPGRVTNQLQ 80 YLHKVVMKAL90 WKHQFAWPFR100 QPVDAVKLGL110 PDYHKIIKQP120 MDMGTIKRRL 130 ENNYYWAASE140 CMQDFNTMFT150 NCYIYNKPTD160 DIVLMAQTLE170 KIFLQKVASM 180 PQEEQELVV> Chain B TNQLQYLHKV 85 VMKALWKHQF95 AWPFRQPVDA105 VKLGLPDYHK115 IIKQPMDMGT125 IKRRLENNYY 135 WAASECMQDF145 NTMFTNCYIY155 NKPTDDIVLM165 AQTLEKIFLQ175 KVASMPQE |
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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:97 or .A:98 or .A:99 or .A:103 or .A:107 or .A:108 or .A:110 or .A:113 or .A:152 or .A:155 or .A:156 or .A:162 or .A:165 or .B:97 or .B:98 or .B:99 or .B:101 or .B:103 or .B:108 or .B:110 or .B:113 or .B:152 or .B:155 or .B:156 or .B:162 or .B:165; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP97[A]
3.559
PRO98[A]
3.304
PHE99[A]
3.632
VAL103[A]
4.006
LYS107[A]
3.122
LEU108[A]
3.526
LEU110[A]
3.707
TYR113[A]
4.087
CYS152[A]
3.778
TYR155[A]
4.032
ASN156[A]
3.017
ILE162[A]
3.725
MET165[A]
4.737
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1-Methyl-2-pyrrolidinone | Ligand Info | |||||
| Structure Description | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-METHYLPYRROLIDIN-2-ONE | PDB:4A9F | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [1] |
| PDB Sequence |
VTNQLQYLHK
84 VVMKALWKHQ94 FAWPFRQPVD104 AVKLGLPDYH114 KIIKQPMDMG124 TIKRRLENNY 134 YWAASECMQD144 FNTMFTNCYI154 YNKPTDDIVL164 MAQTLEKIFL174 QKVASMPQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MB3 or .MB32 or .MB33 or :3MB3;style chemicals stick;color identity;select .A:98 or .A:99 or .A:103 or .A:108 or .A:110 or .A:113 or .A:152 or .A:155 or .A:156 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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| 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 BRD2 WITH 1-((2R,4S)-2-methyl-4-(phenylamino)-6-(4-(piperidin-1-ylmethyl)phenyl)-3,4-dihydroquinolin-1(2H)-yl)ethanone | PDB:4UYH | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [11] |
| PDB Sequence |
VTNQLQYLHK
84 VVMKALWKHQ94 FAWPFRQPVD104 AVKLGLPDYH114 KIIKQPMDMG124 TIKRRLENNY 134 YWAASECMQD144 FNTMFTNCYI154 YNKPTDDIVL164 MAQTLEKIFL174 QKVASMPQE |
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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:97 or .A:98 or .A:99 or .A:103 or .A:107 or .A:108 or .A:110 or .A:113 or .A:152 or .A:155 or .A:156 or .A:162 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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| Ligand Name: 5-Ethyl-3-Methyl-4-Phenyl-1,2-Oxazole | Ligand Info | |||||
| Structure Description | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5 ethyl-3-methyl-4-phenyl-1, 2-oxazole | PDB:4A9O | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [12] |
| PDB Sequence |
RVTNQLQYLH
83 KVVMKALWKH93 QFAWPFRQPV103 DAVKLGLPDY113 HKIIKQPMDM123 GTIKRRLENN 133 YYWAASECMQ143 DFNTMFTNCY153 IYNKPTDDIV163 LMAQTLEKIF173 LQKVASMPQE 183 EQELV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A9O or .A9O2 or .A9O3 or :3A9O;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:101 or .A:103 or .A:108 or .A:110 or .A:113 or .A:152 or .A:155 or .A:156 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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| Ligand Name: N-Cycloprop-2-En-1-Yl-5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-2-Methyl-Benzenesulfonamide | Ligand Info | |||||
| Structure Description | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-cyclopropyl-5-(3,5- dimethyl-1,2-oxazol-4-yl)-2-methylbenzene-1-sulfonamide | PDB:4A9N | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [12] |
| PDB Sequence |
VTNQLQYLHK
84 VVMKALWKHQ94 FAWPFRQPVD104 AVKLGLPDYH114 KIIKQPMDMG124 TIKRRLENNY 134 YWAASECMQD144 FNTMFTNCYI154 YNKPTDDIVL164 MAQTLEKIFL174 QKVASMPQEE 184 QE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A9N or .A9N2 or .A9N3 or :3A9N;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:103 or .A:108 or .A:110 or .A:113 or .A:152 or .A:155 or .A:156 or .A:161 or .A:162 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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| Ligand Name: 3-Methyl-3,4-Dihydroquinazolin-2(1h)-One | Ligand Info | |||||
| Structure Description | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 3-methyl-1,2,3,4- tetrahydroquinazolin-2-one | PDB:4A9E | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [1] |
| PDB Sequence |
VTNQLQYLHK
84 VVMKALWKHQ94 FAWPFRQPVD104 AVKLGLPDYH114 KIIKQPMDMG124 TIKRRLENNY 134 YWAASECMQD144 FNTMFTNCYI154 YNKPTDDIVL164 MAQTLEKIFL174 QKVASMPQEE 184 QE
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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:98 or .A:99 or .A:103 or .A:108 or .A:110 or .A:113 or .A:152 or .A:155 or .A:156 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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| Ligand Name: 3,5-Dimethyl-4-phenyl-1,2-oxazole | Ligand Info | |||||
| Structure Description | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 3,5 dimethyl-4-phenyl-1,2- oxazole | PDB:4ALH | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | No | [12] |
| PDB Sequence |
VTNQLQYLHK
84 VVMKALWKHQ94 FAWPFRQPVD104 AVKLGLPDYH114 KIIKQPMDMG124 TIKRRLENNY 134 YWAASECMQD144 FNTMFTNCYI154 YNKPTDDIVL164 MAQTLEKIFL174 QKVASMPQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A9P or .A9P2 or .A9P3 or :3A9P;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:103 or .A:108 or .A:110 or .A:113 or .A:152 or .A:155 or .A:156 or .A:162; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2s)-1-Acetyl-2-Methyl-1,2,3,4-Tetrahydroquinoline | Ligand Info | |||||
| Structure Description | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-(2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one | PDB:4A9H | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [1] |
| PDB Sequence |
VTNQLQYLHK
84 VVMKALWKHQ94 FAWPFRQPVD104 AVKLGLPDYH114 KIIKQPMDMG124 TIKRRLENNY 134 YWAASECMQD144 FNTMFTNCYI154 YNKPTDDIVL164 MAQTLEKIFL174 QKVASMPQEE 184 QE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TVP or .TVP2 or .TVP3 or :3TVP;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:101 or .A:103 or .A:108 or .A:110 or .A:113 or .A:152 or .A:155 or .A:156 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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| Ligand Name: N-Cyclopentyl-5-(3,5-Dimethylisoxazol-4-Yl)-2-Methylbenzenesulfonamide | Ligand Info | |||||
| Structure Description | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-cyclopentyl-5-(3,5- dimethyl-1,2-oxazol-4-yl)-2-methylbenzene-1-sulfonamide | PDB:4A9M | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | No | [12] |
| PDB Sequence |
VTNQLQYLHK
84 VVMKALWKHQ94 FAWPFRQPVD104 AVKLGLPDYH114 KIIKQPMDMG124 TIKRRLENNY 134 YWAASECMQD144 FNTMFTNCYI154 YNKPTDDIVL164 MAQTLEKIFL174 QKVASMPQEE 184 QE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P9M or .P9M2 or .P9M3 or :3P9M;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:103 or .A:108 or .A:110 or .A:113 or .A:152 or .A:155 or .A:156 or .A:161 or .A:162 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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| Ligand Name: 1-[1-(Pyridin-2-Yl)indolizin-3-Yl]ethan-1-One | Ligand Info | |||||
| Structure Description | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 3-methyl-1,2,3,4- tetrahydroquinazolin-2-one | PDB:4A9I | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [1] |
| PDB Sequence |
VTNQLQYLHK
84 VVMKALWKHQ94 FAWPFRQPVD104 AVKLGLPDYH114 KIIKQPMDMG124 TIKRRLENNY 134 YWAASECMQD144 FNTMFTNCYI154 YNKPTDDIVL164 MAQTLEKIFL174 QKVASMPQEE 184
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P9I or .P9I2 or .P9I3 or :3P9I;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:101 or .A:103 or .A:107 or .A:108 or .A:110 or .A:113 or .A:152 or .A:155 or .A:156 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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| Ligand Name: 4-[(2-Tert-Butylphenyl)amino]-7-(3,5-Dimethyl-1,2-Oxazol-4-Yl)quinoline-3-Carboxylic Acid | Ligand Info | |||||
| Structure Description | N-Terminal Bromodomain of Human BRD2 With tbutyl-phenyl-amino- dimethyl-oxazolyl-quinoline-carboxylic acid | PDB:4AKN | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [6] |
| PDB Sequence |
VTNQLQYLHK
84 VVMKALWKHQ94 FAWPFRQPVD104 AVKLGLPDYH114 KIIKQPMDMG124 TIKRRLENNY 134 YWAASECMQD144 FNTMFTNCYI154 YNKPTDDIVL164 MAQTLEKIFL174 QKVASMPQEE 184 QE
|
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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:97 or .A:98 or .A:99 or .A:101 or .A:103 or .A:107 or .A:108 or .A:110 or .A:113 or .A:152 or .A:155 or .A:156 or .A:161 or .A:162 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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| 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 Brd2 with the inhibitor GW841819X | PDB:2YDW | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [13] |
| PDB Sequence |
TNQLQYLHKV
85 VMKALWKHQF95 AWPFRQPVDA105 VKLGLPDYHK115 IIKQPMDMGT125 IKRRLENNYY 135 WAASECMQDF145 NTMFTNCYIY155 NKPTDDIVLM165 AQTLEKIFLQ175 KVASMPQ |
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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:97 or .A:98 or .A:99 or .A:101 or .A:103 or .A:108 or .A:110 or .A:112 or .A:113 or .A:152 or .A:155 or .A:156 or .A:161 or .A:162 or .A:165; 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-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE HUMAN BRD2 BD1 BROMODOMAIN IN COMPLEX WITH 9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide | PDB:5S9O | ||||
| Method | X-ray diffraction | Resolution | 2.49 Å | Mutation | No | [14] |
| PDB Sequence |
GHMGRVTNQL
79 QYLHKVVMKA89 LWKHQFAWPF99 RQPVDAVKLG109 LPDYHKIIKQ119 PMDMGTIKRR 129 LENNYYWAAS139 ECMQDFNTMF149 TNCYIYNKPT159 DDIVLMAQTL169 EKIFLQKVAS 179 MPQEEQELVV189 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 .YW1 or .YW12 or .YW13 or :3YW1;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:101 or .A:102 or .A:103 or .A:104 or .A:107 or .A:108 or .A:110 or .A:113 or .A:152 or .A:155 or .A:156 or .A:162; 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-(2,4-difluorophenoxy)-3-[2-(1H-imidazol-5-yl)-5-methyl-4-oxofuro[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13142 | PDB:7WN5 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [15] |
| PDB Sequence |
YFQGGSGKLS
347 EQLKHCNGIL357 KELLSKKHAA367 YAWPFYKPVD377 ASALGLHDYH387 DIIKHPMDLS 397 TVKRKMENRD407 YRDAQEFAAD417 VRLMFSNCYK427 YNPPDHDVVA437 MARKLQDVFE 447 FRYAKMPD
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JGL or .JGL2 or .JGL3 or :3JGL;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:373 or .A:374 or .A:375 or .A:376 or .A:377 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:433 or .A:434 or .A:435 or .A:438; 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-(2-cyclobutyl-1H-imidazol-5-yl)-5-methyl-4-oxofuro[3,2-c]pyridin-7-yl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13146 | PDB:7WMU | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [15] |
| PDB Sequence |
GKLSEQLKHC
353 NGILKELLSK363 KHAAYAWPFY373 KPVDASALGL383 HDYHDIIKHP393 MDLSTVKRKM 403 ENRDYRDAQE413 FAADVRLMFS423 NCYKYNPPDH433 DVVAMARKLQ443 DVFEFRYAKM 453 PD
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JGF or .JGF2 or .JGF3 or :3JGF;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:373 or .A:374 or .A:375 or .A:376 or .A:377 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:430 or .A:433 or .A:434 or .A:435 or .A:438; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3,6,9,12,15,18,21,24,27,30,33,36,39-Tridecaoxahentetracontane-1,41-diol | Ligand Info | |||||
| Structure Description | BRD2-BD1 in complex with the cyclic peptide 3.2_2 | PDB:6U8H | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [16] |
| PDB Sequence |
GSEVSNPKKP
72 GRVTNQLQYL82 HKVVMKALWK92 HQFAWPFRQP102 VDAVKLGLPD112 YHKIIKQPMD 122 MGTIKRRLEN132 NYYWAASECM142 QDFNTMFTNC152 YIYNKPTDDI162 VLMAQTLEKI 172 FLQKVASMPQ182 EEQELVVT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PE3 or .PE32 or .PE33 or :3PE3;style chemicals stick;color identity;select .A:91 or .A:94 or .A:97 or .A:100 or .A:101; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N6-Acetyl-L-lysine | Ligand Info | |||||
| Structure Description | BRD2-BD1 in complex with the cyclic peptide 3.2_2 | PDB:6U8H | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [16] |
| PDB Sequence |
GSEVSNPKKP
72 GRVTNQLQYL82 HKVVMKALWK92 HQFAWPFRQP102 VDAVKLGLPD112 YHKIIKQPMD 122 MGTIKRRLEN132 NYYWAASECM142 QDFNTMFTNC152 YIYNKPTDDI162 VLMAQTLEKI 172 FLQKVASMPQ182 EEQELVVT
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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:97 or .A:98 or .A:99 or .A:103 or .A:108 or .A:156 or .A:162; 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-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 second bromodomain of human BRD2 in complex with the inhibitor Y13157 | PDB:7WMQ | ||||
| Method | X-ray diffraction | Resolution | 2.37 Å | Mutation | No | [15] |
| PDB Sequence |
LSEQLKHCNG
355 ILKELLSKKH365 AAYAWPFYKP375 VDASALGLHD385 YHDIIKHPMD395 LSTVKRKMEN 405 RDYRDAQEFA415 ADVRLMFSNC425 YKYNPPDHDV435 VAMARKLQDV445 FEFRYAKMPD 455
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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:370 or .A:371 or .A:372 or .A:375 or .A:376 or .A:377 or .A:380 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:430 or .A:433 or .A:434 or .A:435 or .A:438; 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-fluoro-2,6-dimethylphenoxy)-3-[2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methyl-4-oxofuro[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13120 | PDB:7WNA | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [15] |
| PDB Sequence |
LSEQLKHCNG
355 ILKELLSKKH365 AAYAWPFYKP375 VDASALGLHD385 YHDIIKHPMD395 LSTVKRKMEN 405 RDYRDAQEFA415 ADVRLMFSNC425 YKYNPPDHDV435 VAMARKLQDV445 FEFRYAKMP |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JGR or .JGR2 or .JGR3 or :3JGR;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:373 or .A:374 or .A:375 or .A:376 or .A:377 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:433 or .A:434 or .A:435 or .A:438; 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 second bromodomain of human BRD2 in complex with the inhibitor Y13153 | PDB:7WLN | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | No | [15] |
| PDB Sequence |
SEQLKHCNGI
356 LKELLSKKHA366 AYAWPFYKPV376 DASALGLHDY386 HDIIKHPMDL396 STVKRKMENR 406 DYRDAQEFAA416 DVRLMFSNCY426 KYNPPDHDVV436 AMARKLQDVF446 EFRYAKMP |
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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:370 or .A:371 or .A:372 or .A:375 or .A:376 or .A:377 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:430 or .A:433 or .A:434 or .A:435 or .A:438; 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-[2-[2,4-Bis(fluoranyl)phenoxy]-5-(2-oxidanylpropan-2-yl)phenyl]-2-[4-(2-hydroxyethyloxy)-3,5-dimethyl-phenyl]-5-methyl-furo[3,2-c]pyridin-4-one | Ligand Info | |||||
| Structure Description | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13158 | PDB:7WNI | ||||
| Method | X-ray diffraction | Resolution | 3.12 Å | Mutation | No | [15] |
| PDB Sequence |
KLSEQLKHCN
354 GILKELLSKK364 HAAYAWPFYK374 PVDASALGLH384 DYHDIIKHPM394 DLSTVKRKME 404 NRDYRDAQEF414 AADVRLMFSN424 CYKYNPPDHD434 VVAMARKLQD444 VFEFRYAKMP 454
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JGU or .JGU2 or .JGU3 or :3JGU;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:374 or .A:375 or .A:376 or .A:377 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:433 or .A:434 or .A:435 or .A:438; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Selenomethionine | Ligand Info | |||||
| Structure Description | Crystal structure of the human BRD2 BD1 bromodomain in complex with a BRD2-interactive compound, BIC1 | PDB:3AQA | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [7] |
| PDB Sequence |
GRVTNQLQYL
82 HKVVKALWKH93 QFAWPFRQPV103 DAVKLGLPDY113 HKIIKQPDGT125 IKRRLENNYY 135 WAASECQDFN146 TFTNCYIYNK157 PTDDIVLAQT168 LEKIFLQKVA178 SPQEEQE |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MSE or .MSE2 or .MSE3 or :3MSE;style chemicals stick;color identity;select .A:78 or .A:81 or .A:82 or .A:83 or .A:85 or .A:86 or .A:88 or .A:89 or .A:90 or .A:91 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:100 or .A:119 or .A:120 or .A:122 or .A:124 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:138 or .A:139 or .A:140 or .A:141 or .A:143 or .A:144 or .A:145 or .A:146 or .A:147 or .A:149 or .A:150 or .A:151 or .A:152 or .A:161 or .A:162 or .A:163 or .A:164 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170 or .A:173 or .A:176 or .A:177 or .A:178 or .A:179 or .A:181 or .A:182; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN78
3.908
TYR81
3.462
LEU82
2.817
HIS83
3.471
VAL85
3.603
VAL86
1.330
LYS88
1.330
ALA89
3.255
LEU90
3.434
TRP91
2.919
GLN94
4.966
PHE95
3.420
ALA96
3.334
TRP97
3.982
PRO98
3.559
PHE99
2.777
ARG100
3.200
GLN119
3.689
PRO120
1.329
ASP122
1.320
GLY124
1.334
THR125
3.359
ILE126
3.245
LYS127
2.840
ARG128
4.806
ARG129
3.668
LEU130
4.618
ALA138
2.889
SER139
3.283
GLU140
3.447
CYS141
1.324
GLN143
1.330
ASP144
3.028
PHE145
3.118
ASN146
2.919
THR147
1.324
PHE149
1.325
THR150
3.326
ASN151
3.383
CYS152
3.436
ASP161
2.926
ILE162
3.168
VAL163
3.257
LEU164
1.315
ALA166
1.331
GLN167
3.371
THR168
3.328
LEU169
2.936
GLU170
4.970
PHE173
3.787
LYS176
3.274
VAL177
2.985
ALA178
3.424
SER179
1.322
PRO181
1.340
GLN182
3.442
|
|||||
| Ligand Name: 5,7-Bis(3,5-dimethyl-1,2-oxazol-4-yl)quinoline | Ligand Info | |||||
| Structure Description | N-terminal bromodomain of human BRD2 in complex with 4,4'-(quinoline-5,7-diyl)bis(3,5-dimethylisoxazole) inhibitor | PDB:6MO8 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [17] |
| PDB Sequence |
RVTNQLQYLH
83 KVVMKALWKH93 QFAWPFRQPV103 DAVKLGLPDY113 HKIIKQPMDM123 GTIKRRLENN 133 YYWAASECMQ143 DFNTMFTNCY153 IYNKPTDDIV163 LMAQTLEKIF173 LQKVASMPQE 183 EQEL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JWD or .JWD2 or .JWD3 or :3JWD;style chemicals stick;color identity;select .A:76 or .A:77 or .A:80 or .A:84 or .A:97 or .A:98 or .A:99 or .A:101 or .A:103 or .A:107 or .A:108 or .A:110 or .A:113 or .A:152 or .A:155 or .A:156 or .A:162 or .A:165 or .A:187; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide | Ligand Info | |||||
| Structure Description | N-terminal bromodomain of human BRD2 in complex with N-cyclopentyl-7-(3,5-dimethylisoxazol-4-yl)quinoline-5-sulfonamide inhibitor | PDB:6MO9 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [17] |
| PDB Sequence |
RVTNQLQYLH
83 KVVMKALWKH93 QFAWPFRQPV103 DAVKLGLPDY113 HKIIKQPMDM123 GTIKRRLENN 133 YYWAASECMQ143 DFNTMFTNCY153 IYNKPTDDIV163 LMAQTLEKIF173 LQKVASMPQE 183 EQEL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JVY or .JVY2 or .JVY3 or :3JVY;style chemicals stick;color identity;select .A:77 or .A:80 or .A:84 or .A:97 or .A:98 or .A:99 or .A:101 or .A:103 or .A:107 or .A:108 or .A:110 or .A:113 or .A:152 or .A:155 or .A:156 or .A:161 or .A:162 or .A:165 or .A:187; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-({4-[3-(cyclopentylsulfamoyl)-4-methylphenyl]-3-methyl-1,2-oxazol-5-yl}methyl)acetamide | Ligand Info | |||||
| Structure Description | N-terminal bromodomain of human BRD2 with N-((4-(3-(N-cyclopentylsulfamoyl)-4-methylphenyl)-3-methylisoxazol-5-yl)methyl)acetamide inhibitor | PDB:6MO7 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [17] |
| PDB Sequence |
RVTNQLQYLH
83 KVVMKALWKH93 QFAWPFRQPV103 DAVKLGLPDY113 HKIIKQPMDM123 GTIKRRLENN 133 YYWAASECMQ143 DFNTMFTNCY153 IYNKPTDDIV163 LMAQTLEKIF173 LQKVASMPQE 183 EQEL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JWA or .JWA2 or .JWA3 or :3JWA;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:101 or .A:102 or .A:103 or .A:108 or .A:110 or .A:113 or .A:121 or .A:122 or .A:148 or .A:152 or .A:155 or .A:156 or .A:161 or .A:162 or .A:165; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-Chloranyl-2-[(3-chlorophenyl)amino]pyrano[3,4-e][1,3]oxazine-4,5-dione | Ligand Info | |||||
| Structure Description | Discovery and the crystal structure of NS5 in complex with the N-terminal bromodomain of BRD2. | PDB:6JKE | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [18] |
| PDB Sequence |
VTNQLQYLHK
84 VVMKALWKHQ94 FAWPFRQPVD104 AVKLGLPDYH114 KIIKQPMDMG124 TIKRRLENNY 134 YWAASECMQD144 FNTMFTNCYI154 YNKPTDDIVL164 MAQTLEKIFL174 QKVASMPQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BUX or .BUX2 or .BUX3 or :3BUX;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:101 or .A:103 or .A:107 or .A:108 or .A:110 or .A:113 or .A:152 or .A:155 or .A:156 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 15-Methyl-4-(methylsulfonylmethyl)-8-(naphthalene-1-carbonyl)-8,12,17-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14-hexaen-13-one | Ligand Info | |||||
| Structure Description | Crystal structure of BRD2(BD1)with ligand ZB-BD-224 bound | PDB:7DPN | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [19] |
| PDB Sequence |
RVTNQLQYLH
83 KVVMKALWKH93 QFAWPFRQPV103 DAVKLGLPDY113 HKIIKQPMDM123 GTIKRRLENN 133 YYWAASECMQ143 DFNTMFTNCY153 IYNKPTDDIV163 LMAQTLEKIF173 LQKVASMPQE 183 EQEL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HFU or .HFU2 or .HFU3 or :3HFU;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:101 or .A:103 or .A:107 or .A:108 or .A:110 or .A:113 or .A:152 or .A:155 or .A:156 or .A:162 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2'-[(6-Oxo-5,6-Dihydrophenanthridin-3-Yl)carbamoyl][1,1'-Biphenyl]-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Ultra-high resolution crystal structure of second bromodomain of BRD2 in complex with inhibitor 6B3 | PDB:5IG6 | ||||
| Method | X-ray diffraction | Resolution | 0.91 Å | Mutation | No | [20] |
| PDB Sequence |
GSHMQDPEQL
350 KHCNGILKEL360 LSKKHAAYAW370 PFYKPVDASA380 LGLHDYHDII390 KHPMDLSTVK 400 RKMENRDYRD410 AQEFAADVRL420 MFSNCYKYNP430 PDHDVVAMAR440 KLQDVFEFRY 450 AKMPA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6B3 or .6B32 or .6B33 or :36B3;style chemicals stick;color identity;select .A:371 or .A:372 or .A:376 or .A:381 or .A:382 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:430 or .A:433 or .A:435; 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-[(2S,4R)-4-[(2-chlorophenyl)amino]-2-methyl-6-(1H-pyrazol-3-yl)-3,4-dihydroquinolin-1(2H)-yl]ethan-1-one | Ligand Info | |||||
| Structure Description | Second bromodomain of Human BRD2 with a Tetrahydroquinoline analogue | PDB:6DBC | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [21] |
| PDB Sequence |
GSHMQDPEQL
350 KHCNGILKEL360 LSKKHAAYAW370 PFYKPVDASA380 LGLHDYHDII390 KHPMDLSTVK 400 RKMENRDYRD410 AQEFAADVRL420 MFSNCYKYNP430 PDHDVVAMAR440 KLQDVFEFRY 450 AKMPD
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G3J or .G3J2 or .G3J3 or :3G3J;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:433 or .A:434 or .A:435 or .A:438; 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-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile | Ligand Info | |||||
| Structure Description | Crystal Structure of the human BRD2 BD2 bromodimain in complex with a Tetrahydroquinoline analogue | PDB:6DDJ | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [22] |
| PDB Sequence |
GSHMQDPEQL
350 KHCNGILKEL360 LSKKHAAYAW370 PFYKPVDASA380 LGLHDYHDII390 KHPMDLSTVK 400 RKMENRDYRD410 AQEFAADVRL420 MFSNCYKYNP430 PDHDVVAMAR440 KLQDVFEFRY 450 AKMPD
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G7V or .G7V2 or .G7V3 or :3G7V;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:374 or .A:375 or .A:376 or .A:377 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:433 or .A:434 or .A:435 or .A:438; 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: 6(5H)-Phenanthridinone | Ligand Info | |||||
| Structure Description | Crystal structure of the BRD2-BD2 in complex with phenanthridinone | PDB:5XHK | ||||
| Method | X-ray diffraction | Resolution | 1.28 Å | Mutation | No | [23] |
| PDB Sequence |
AAHGSNPEQL
350 KHCNGILKEL360 LSKKHAAYAW370 PFYKPVDASA380 LGLHDYHDII390 KHPMDLSTVK 400 RKMENRDYRD410 AQEFAADVRL420 MFSNCYKYNP430 PDHDVVAMAR440 KLQDVFEFRY 450 AKMPD
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LDR or .LDR2 or .LDR3 or :3LDR;style chemicals stick;color identity;select .A:371 or .A:372 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:433 or .A:435; 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: Ethyl methyl ether | Ligand Info | |||||
| Structure Description | Crystal structure of the BRD2-BD2 in complex with phenanthridinone | PDB:5XHK | ||||
| Method | X-ray diffraction | Resolution | 1.28 Å | Mutation | No | [23] |
| PDB Sequence |
AAHGSNPEQL
350 KHCNGILKEL360 LSKKHAAYAW370 PFYKPVDASA380 LGLHDYHDII390 KHPMDLSTVK 400 RKMENRDYRD410 AQEFAADVRL420 MFSNCYKYNP430 PDHDVVAMAR440 KLQDVFEFRY 450 AKMPD
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2ME or .2ME2 or .2ME3 or :32ME;style chemicals stick;color identity;select .A:370 or .A:371 or .A:433 or .A:434 or .A:435 or .A:438; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3S)-3-(1H-indol-4-yl)-N7-methyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide | Ligand Info | |||||
| Structure Description | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N5-((1R,5S,6r)-3-oxabicyclo[3.1.0]hexan-6-yl)-3-(1H-indol-4-yl)-N7-methyl-2,3-dihydrobenzofuran-5,7-dicarboxamide | PDB:7OE8 | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [24] |
| PDB Sequence |
GKLSEQLKHC
353 NGILKELLSK363 KHAAYAWPFY373 KPVDASALGL383 HDYHDIIKHP393 MDLSTVKRKM 403 ENRDYRDAQE413 FAADVRLMFS423 NCYKYNPPDH433 DVVAMARKLQ443 DVFEFRYAKM 453 PD
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V9Q or .V9Q2 or .V9Q3 or :3V9Q;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:430 or .A:433 or .A:434 or .A:435 or .A:438; 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-[(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-[4-[[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]butyl]triazol-4-yl]methyl]acetamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the second bromodomain of human BRD2 in complex with the compound 3b | PDB:6WWB | ||||
| Method | X-ray diffraction | Resolution | 1.31 Å | Mutation | No | [25] |
| PDB Sequence |
PEQLKHCNGI
356 LKELLSKKHA366 AYAWPFYKPV376 DASALGLHDY386 HDIIKHPMDL396 STVKRKMENR 406 DYRDAQEFAA416 DVRLMFSNCY426 KYNPPDHDVV436 AMARKLQDVF446 EFRYAKMPD |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YA3 or .YA32 or .YA33 or :3YA3;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:376 or .A:377 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:433 or .A:434 or .A:435 or .A:438; 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)-1-(2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone | Ligand Info | |||||
| Structure Description | Human BRD2 C-terminal bromodomain with (S)-1-(2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone | PDB:6FFG | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [26] |
| PDB Sequence |
MGKLSEQLKH
352 CNGILKELLS362 KKHAAYAWPF372 YKPVDASALG382 LHDYHDIIKH392 PMDLSTVKRK 402 MENRDYRDAQ412 EFAADVRLMF422 SNCYKYNPPD432 HDVVAMARKL442 QDVFEFRYAK 452 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 .D7B or .D7B2 or .D7B3 or :3D7B;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:433 or .A:434 or .A:435 or .A:438; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide | Ligand Info | |||||
| Structure Description | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH rac-N5-((1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl)-N7,3-dimethyl-3-phenyl-2,3-dihydrobenzofuran-5,7-dicarboxamide | PDB:7OE9 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [24] |
| PDB Sequence |
LSEQLKHCNG
355 ILKELLSKKH365 AAYAWPFYKP375 VDASALGLHD385 YHDIIKHPMD395 LSTVKRKMEN 405 RDYRDAQEFA415 ADVRLMFSNC425 YKYNPPDHDV435 VAMARKLQDV445 FEFRYAKMPD 455
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V9N or .V9N2 or .V9N3 or :3V9N;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:430 or .A:433 or .A:434 or .A:435 or .A:438; 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-benzyl-N-cyclopropyl-6-(1-methyl-1H-1,2,3-triazol-4-yl)isonicotinamide | Ligand Info | |||||
| Structure Description | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 2-benzyl-N-cyclopropyl-6-(1-methyl-1H-1,2,3-triazol-4-yl)isonicotinamide | PDB:7NQI | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [27] |
| PDB Sequence |
KLSEQLKHCN
354 GILKELLSKK364 HAAYAWPFYK374 PVDASALGLH384 DYHDIIKHPM394 DLSTVKRKME 404 NRDYRDAQEF414 AADVRLMFSN424 CYKYNPPDHD434 VVAMARKLQD444 VFEFRYAKMP 454 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 .UM8 or .UM82 or .UM83 or :3UM8;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:430 or .A:433 or .A:434 or .A:435 or .A:438; 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-(1-methyl-1H-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide | Ligand Info | |||||
| Structure Description | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide | PDB:7NQ8 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [27] |
| PDB Sequence |
KLSEQLKHCN
354 GILKELLSKK364 HAAYAWPFYK374 PVDASALGLH384 DYHDIIKHPM394 DLSTVKRKME 404 NRDYRDAQEF414 AADVRLMFSN424 CYKYNPPDHD434 VVAMARKLQD444 VFEFRYAKMP 454 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 .UM5 or .UM52 or .UM53 or :3UM5;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:430 or .A:433 or .A:434 or .A:435 or .A:438; 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)-5-(1-acetyl-2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-1,2,3,4-tetrahydroquinoxalin-6-yl)pyrimidine-2-carboxamide | Ligand Info | |||||
| Structure Description | Human BRD2 C-terminal bromodomain with (S)-5-(1-acetyl-2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-1,2,3,4-tetrahydroquinoxalin-6-yl)pyrimidine-2-carboxamide | PDB:6FFF | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | No | [26] |
| PDB Sequence |
MGKLSEQLKH
352 CNGILKELLS362 KKHAAYAWPF372 YKPVDASALG382 LHDYHDIIKH392 PMDLSTVKRK 402 MENRDYRDAQ412 EFAADVRLMF422 SNCYKYNPPD432 HDVVAMARKL442 QDVFEFRYAK 452 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 .D7H or .D7H2 or .D7H3 or :3D7H;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:433 or .A:434 or .A:435 or .A:438; 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-2-(1-methyl-1H-1,2,3-triazol-4-yl)-6-(1-phenylethyl)isonicotinamide | Ligand Info | |||||
| Structure Description | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-ethyl-2-(1-methyl-1H-1,2,3-triazol-4-yl)-6-(1-phenylethyl)isonicotinamide | PDB:7NQJ | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [27] |
| PDB Sequence |
GKLSEQLKHC
353 NGILKELLSK363 KHAAYAWPFY373 KPVDASALGL383 HDYHDIIKHP393 MDLSTVKRKM 403 ENRDYRDAQE413 FAADVRLMFS423 NCYKYNPPDH433 DVVAMARKLQ443 DVFEFRYAKM 453 PD
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UME or .UME2 or .UME3 or :3UME;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:430 or .A:433 or .A:434 or .A:435 or .A:438; 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-acetyl-3-cyclopropyl-3,4-dihydroquinoxalin-1(2H)-yl)methyl)benzoic acid | Ligand Info | |||||
| Structure Description | Human BRD2 C-terminal bromodomain with 2-((4-acetyl-3-cyclopropyl-3,4-dihydroquinoxalin-1(2H)-yl)methyl)benzoic acid | PDB:6FFE | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [26] |
| PDB Sequence |
MGKLSEQLKH
352 CNGILKELLS362 KKHAAYAWPF372 YKPVDASALG382 LHDYHDIIKH392 PMDLSTVKRK 402 MENRDYRDAQ412 EFAADVRLMF422 SNCYKYNPPD432 HDVVAMARKL442 QDVFEFRYAK 452 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 .D7Q or .D7Q2 or .D7Q3 or :3D7Q;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:434 or .A:435 or .A:438; 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~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol | Ligand Info | |||||
| Structure Description | Human Brd2(BD2) mutant in free form | PDB:5O38 | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | Yes | [10] |
| PDB Sequence |
MGKLSEQLKH
352 CNGILKELLS362 KKHAAYAWPF372 YKPVDASALG382 VHDYHDIIKH392 PMDLSTVKRK 402 MENRDYRDAQ412 EFAADVRLMF422 SNCYKYNPPD432 HDVVAMARKL442 QDVFEFRYAK 452 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 .DQW or .DQW2 or .DQW3 or :3DQW;style chemicals stick;color identity;select .A:426 or .A:439 or .A:440 or .A:443 or .A:444 or .A:447 or .A:448; 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: 3-[(2~{R})-2-oxidanylpropoxy]-2-[[(2~{R})-2-oxidanylpropoxy]methyl]-2-[[(2~{S})-2-oxidanylpropoxy]methyl]propan-1-ol | Ligand Info | |||||
| Structure Description | Human Brd2(BD2) mutant in free form | PDB:5O38 | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | Yes | [10] |
| PDB Sequence |
MGKLSEQLKH
352 CNGILKELLS362 KKHAAYAWPF372 YKPVDASALG382 VHDYHDIIKH392 PMDLSTVKRK 402 MENRDYRDAQ412 EFAADVRLMF422 SNCYKYNPPD432 HDVVAMARKL442 QDVFEFRYAK 452 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 .9JB or .9JB2 or .9JB3 or :39JB;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:376 or .A:381 or .A:383 or .A:386 or .A:421 or .A:425 or .A:428 or .A:429 or .A:433 or .A:434 or .A:435 or .A:438; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: tert-butyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate | Ligand Info | |||||
| Structure Description | Human Brd2(BD2) mutant in complex with AL-tBu | PDB:5O3I | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | Yes | [10] |
| PDB Sequence |
GKLSEQLKHC
353 NGILKELLSK363 KHAAYAWPFY373 KPVDASALGV383 HDYHDIIKHP393 MDLSTVKRKM 403 ENRDYRDAQE413 FAADVRLMFS423 NCYKYNPPDH433 DVVAMARKLQ443 DVFEFRYAKM 453 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 .9HN or .9HN2 or .9HN3 or :39HN;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:433 or .A:434 or .A:435 or .A:438; 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-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylpropanamide | Ligand Info | |||||
| Structure Description | Human Brd2(BD2) mutant in complex with Me-Am1 | PDB:5O3E | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [10] |
| PDB Sequence |
LSEQLKHCNG
355 ILKELLSKKH365 AAYAWPFYKP375 VDASALGVHD385 YHDIIKHPMD395 LSTVKRKMEN 405 RDYRDAQEFA415 ADVRLMFSNC425 YKYNPPDHDV435 VAMARKLQDV445 FEFRYAKMP |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9HW or .9HW2 or .9HW3 or :39HW;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:374 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:433 or .A:434 or .A:435 or .A:438; 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~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide | Ligand Info | |||||
| Structure Description | Human Brd2(BD2) mutant in complex with 9-ME-Am1 | PDB:5O3H | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [10] |
| PDB Sequence |
LSEQLKHCNG
355 ILKELLSKKH365 AAYAWPFYKP375 VDASALGVHD385 YHDIIKHPMD395 LSTVKRKMEN 405 RDYRDAQEFA415 ADVRLMFSNC425 YKYNPPDHDV435 VAMARKLQDV445 FEFRYAKMP |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9HQ or .9HQ2 or .9HQ3 or :39HQ;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:374 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:433 or .A:434 or .A:435 or .A:438; 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 [(4s)-6-(1h-Indol-4-Yl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]acetate | Ligand Info | |||||
| Structure Description | Crystal structure of BRD2(BD2) W370F mutant with ligand 28 bound | PDB:5DFD | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [5] |
| PDB Sequence |
SEQLKHCNGI
356 LKELLSKKHA366 AYAFPFYKPV376 DASALGLHDY386 HDIIKHPMDL396 STVKRKMENR 406 DYRDAQEFAA416 DVRLMFSNCY426 KYNPPDHDVV436 AMARKLQDVF446 EFRYAKMP |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .59E or .59E2 or .59E3 or :359E;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:433 or .A:434 or .A:435 or .A:438; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2s)-1-[3-{[(2r)-2-Hydroxypropyl]oxy}-2,2-Bis({[(2r)-2-Hydroxypropyl]oxy}methyl)propoxy]propan-2-Ol | Ligand Info | |||||
| Structure Description | Human Brd2(BD2) L383V mutant in complex with ET-JQ1-OMe | PDB:6YTM | ||||
| Method | X-ray diffraction | Resolution | 1.56 Å | Mutation | Yes | [28] |
| PDB Sequence |
KLSEQLKHCN
354 GILKELLSKK364 HAAYAWPFYK374 PVDASALGVH384 DYHDIIKHPM394 DLSTVKRKME 404 NRDYRDAQEF414 AADVRLMFSN424 CYKYNPPDHD434 VVAMARKLQD444 VFEFRYAKMP 454
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PXN or .PXN2 or .PXN3 or :3PXN;style chemicals stick;color identity;select .A:405 or .A:407 or .A:431 or .A:436 or .A:437 or .A:440 or .A:441; 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 (2R)-2-[(7R,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]butanoate | Ligand Info | |||||
| Structure Description | Human Brd2(BD2) L383V mutant in complex with ET-JQ1-OMe | PDB:6YTM | ||||
| Method | X-ray diffraction | Resolution | 1.56 Å | Mutation | Yes | [28] |
| PDB Sequence |
KLSEQLKHCN
354 GILKELLSKK364 HAAYAWPFYK374 PVDASALGVH384 DYHDIIKHPM394 DLSTVKRKME 404 NRDYRDAQEF414 AADVRLMFSN424 CYKYNPPDHD434 VVAMARKLQD444 VFEFRYAKMP 454
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PMW or .PMW2 or .PMW3 or :3PMW;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:433 or .A:434 or .A:435 or .A:438; 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 (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate | Ligand Info | |||||
| Structure Description | Human Brd2(BD2) mutant in complex with 9-ET | PDB:5O3D | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [10] |
| PDB Sequence |
MGKLSEQLKH
352 CNGILKELLS362 KKHAAYAWPF372 YKPVDASALG382 VHDYHDIIKH392 PMDLSTVKRK 402 MENRDYRDAQ412 EFAADVRLMF422 SNCYKYNPPD432 HDVVAMARKL442 QDVFEFRYAK 452 MP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9J5 or .9J52 or .9J53 or :39J5;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:374 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:433 or .A:434 or .A:435 or .A:438; 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~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate | Ligand Info | |||||
| Structure Description | Human Brd2(BD2) mutant in complex with 9-Me | PDB:5O3C | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [10] |
| PDB Sequence |
KLSEQLKHCN
354 GILKELLSKK364 HAAYAWPFYK374 PVDASALGVH384 DYHDIIKHPM394 DLSTVKRKME 404 NRDYRDAQEF414 AADVRLMFSN424 CYKYNPPDHD434 VVAMARKLQD444 VFEFRYAKMP 454 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 .9J2 or .9J22 or .9J23 or :39J2;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:374 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:434 or .A:435 or .A:438; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| 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 second bromodomain of human BRD2 in complex with the inhibitor JQ1 | PDB:3ONI | ||||
| Method | X-ray diffraction | Resolution | 1.61 Å | Mutation | No | [29] |
| PDB Sequence |
LSEQLKHCNG
355 ILKELLSKKH365 AAYAWPFYKP375 VDASALGLHD385 YHDIIKHPMD395 LSTVKRKMEN 405 RDYRDAQEFA415 ADVRLMFSNC425 YKYNPPDHDV435 VAMARKLQDV445 FEFRYAKMPD 455
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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:370 or .A:371 or .A:372 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:433 or .A:434 or .A:435 or .A:438; 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~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-butanamide | Ligand Info | |||||
| Structure Description | Human Brd2(BD2) mutant in complex with ET-Am1 | PDB:5O3F | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [10] |
| PDB Sequence |
LSEQLKHCNG
355 ILKELLSKKH365 AAYAWPFYKP375 VDASALGVHD385 YHDIIKHPMD395 LSTVKRKMEN 405 RDYRDAQEFA415 ADVRLMFSNC425 YKYNPPDHDV435 VAMARKLQDV445 FEFRYAKMPD 455
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9HT or .9HT2 or .9HT3 or :39HT;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:374 or .A:376 or .A:381 or .A:383 or .A:386 or .A:421 or .A:425 or .A:428 or .A:429 or .A:433 or .A:434 or .A:435 or .A:438; 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~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-pent-4-enamide | Ligand Info | |||||
| Structure Description | Human Brd2(BD2) mutant in complex with AL-Am1 | PDB:5O3G | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [10] |
| PDB Sequence |
LSEQLKHCNG
355 ILKELLSKKH365 AAYAWPFYKP375 VDASALGVHD385 YHDIIKHPMD395 LSTVKRKMEN 405 RDYRDAQEFA415 ADVRLMFSNC425 YKYNPPDHDV435 VAMARKLQDV445 FEFRYAKMPD 455
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9J8 or .9J82 or .9J83 or :39J8;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:374 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:433 or .A:434 or .A:435 or .A:438; 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}-[(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 second bromodomain of human BRD2 in complex with a tetrahydroquinoline analogue | PDB:5N2L | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [30] |
| PDB Sequence |
LSEQLKHCNG
355 ILKELLSKKH365 AAYAWPFYKP375 VDASALGLHD385 YHDIIKHPMD395 LSTVKRKMEN 405 RDYRDAQEFA415 ADVRLMFSNC425 YKYNPPDHDV435 VAMARKLQDV445 FEFRYAKMP |
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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:370 or .A:371 or .A:372 or .A:373 or .A:374 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:433 or .A:434 or .A:435 or .A:438; color #00ffc7; 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 second bromodomain (BD2) of human BRD2 bound to LRRK2-IN-1 | PDB:7L9K | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [2] |
| PDB Sequence |
GKLSEQLKHC
353 NGILKELLSK363 KHAAYAWPFY373 KPVDASALGL383 HDYHDIIKHP393 MDLSTVKRKM 403 ENRDYRDAQE413 FAADVRLMFS423 NCYKYNPPDH433 DVVAMARKLQ443 DVFEFRYAKM 453 PD
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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:366 or .A:367 or .A:370 or .A:371 or .A:372 or .A:374 or .A:376 or .A:377 or .A:380 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:433 or .A:434 or .A:435 or .A:438; 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~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate | Ligand Info | |||||
| Structure Description | Human Brd2(BD2) mutant in complex with AL | PDB:5O3B | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [10] |
| PDB Sequence |
SEQLKHCNGI
356 LKELLSKKHA366 AYAWPFYKPV376 DASALGVHDY386 HDIIKHPMDL396 STVKRKMENR 406 DYRDAQEFAA416 DVRLMFSNCY426 KYNPPDHDVV436 AMARKLQDVF446 EFRYAKMP |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9HZ or .9HZ2 or .9HZ3 or :39HZ;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:374 or .A:376 or .A:378 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:433 or .A:434 or .A:435 or .A:438; 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})-1-Ethanoyl-6-(Furan-2-Yl)-2-Methyl-3,4-Dihydro-2~{h}-Quinolin-4-Yl]carbamate | Ligand Info | |||||
| Structure Description | Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline inhibitor | PDB:5EK9 | ||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | No | [31] |
| PDB Sequence |
EQLKHCNGIL
357 KELLSKKHAA367 YAWPFYKPVD377 ASALGLHDYH387 DIIKHPMDLS397 TVKRKMENRD 407 YRDAQEFAAD417 VRLMFSNCYK427 YNPPDHDVVA437 MARKLQDVFE447 FRYAKMP |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5P4 or .5P42 or .5P43 or :35P4;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:433 or .A:434 or .A:435 or .A:438; 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 BRD2(BD2) in complex with RVX297 to 1.55 A resolution | PDB:5DW1 | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [32] |
| PDB Sequence |
KLSEQLKHCN
354 GILKELLSKK364 HAAYAWPFYK374 PVDASALGLH384 DYHDIIKHPM394 DLSTVKRKME 404 NRDYRDAQEF414 AADVRLMFSN424 CYKYNPPDHD434 VVAMARKLQD444 VFEFRYAKMP 454 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 .5GD or .5GD2 or .5GD3 or :35GD;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:430 or .A:433 or .A:435; 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~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine | Ligand Info | |||||
| Structure Description | Crystal structure of BRD2(BD2)with ligand BY27 bound | PDB:6K04 | ||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | No | [33] |
| PDB Sequence |
SEQLKHCNGI
356 LKELLSKKHA366 AYAWPFYKPV376 DASALGLHDY386 HDIIKHPMDL396 STVKRKMENR 406 DYRDAQEFAA416 DVRLMFSNCY426 KYNPPDHDVV436 AMARKLQDVF446 EFRYAKMP |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CQF or .CQF2 or .CQF3 or :3CQF;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:374 or .A:375 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:433 or .A:434 or .A:435 or .A:438; 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: 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 | BRD2_Bromodomain2 complex with pyrrolopyridone compound 27 | PDB:6VIY | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [34] |
| PDB Sequence |
SHMEQLKHCN
354 GILKELLSKK364 HAAYAWPFYK374 PVDASALGLH384 DYHDIIKHPM394 DLSTVKRKME 404 NRDYRDAQEF414 AADVRLMFSN424 CYKYNPPDHD434 VVAMARKLQD444 VFEFRYAKMP 454
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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:370 or .A:371 or .A:372 or .A:375 or .A:376 or .A:377 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:430 or .A:433 or .A:434 or .A:435 or .A:438; 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-Methoxy-1-Methyl-6-Oxo-1,6-Dihydropyridin-3-Yl)-4-Phenoxyphenyl]methanesulfonamide | Ligand Info | |||||
| Structure Description | BRD2 Bromodomain2 with A-1360579 | PDB:5UEW | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [35] |
| PDB Sequence |
GSHSEQLKHC
353 NGILKELLSK363 KHAAYAWPFY373 KPVDASALGL383 HDYHDIIKHP393 MDLSTVKRKM 403 ENRDYRDAQE413 FAADVRLMFS423 NCYKYNPPDH433 DVVAMARKLQ443 DVFEFRYAKM 453 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 .87D or .87D2 or .87D3 or :387D;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:374 or .A:375 or .A:376 or .A:377 or .A:381 or .A:383 or .A:386 or .A:421 or .A:425 or .A:428 or .A:429 or .A:433 or .A:434 or .A:435 or .A:438; 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 second bromodomain of BRD2 in complex with RT53 | PDB:6I80 | ||||
| Method | X-ray diffraction | Resolution | 1.14 Å | Mutation | No | [36] |
| PDB Sequence |
SMEQLKHCNG
355 ILKELLSKKH365 AAYAWPFYKP375 VDASALGLHD385 YHDIIKHPMD395 LSTVKRKMEN 405 RDYRDAQEFA415 ADVRLMFSNC425 YKYNPPDHDV435 VAMARKLQDV445 FEFRYAKMPD 455
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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:370 or .A:371 or .A:372 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:430 or .A:433 or .A:434 or .A:435 or .A:438; 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-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole | Ligand Info | |||||
| Structure Description | C-terminal bromodomain of human BRD2 in complex with 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole inhibitor | PDB:6MOA | ||||
| Method | X-ray diffraction | Resolution | 1.27 Å | Mutation | No | [17] |
| PDB Sequence |
LSEQLKHCNG
355 ILKELLSKKH365 AAYAWPFYKP375 VDASALGLHD385 YHDIIKHPMD395 LSTVKRKMEN 405 RDYRDAQEFA415 ADVRLMFSNC425 YKYNPPDHDV435 VAMARKLQDV445 FEFRYAKMP |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JW4 or .JW42 or .JW43 or :3JW4;style chemicals stick;color identity;select .A:370 or .A:371 or .A:372 or .A:376 or .A:381 or .A:383 or .A:386 or .A:425 or .A:428 or .A:429 or .A:433 or .A:434 or .A:435 or .A:438; 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-[[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 2 BD2 in complex with the inhibitor CRCM5484 | PDB:7Q5O | ||||
| Method | X-ray diffraction | Resolution | 1.52 Å | Mutation | No | [37] |
| PDB Sequence |
ALSEQLKHCN
354 GILKELLSKK364 HAAYAWPFYK374 PVDASALGLH384 DYHDIIKHPM394 DLSTVKRKME 404 NRDYRDAQEF414 AADVRLMFSN424 CYKYNPPDHD434 VVAMARKLQD444 VFEFRYAKMP 454
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Click to Show 3D Structure of This Binding Site
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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 second bromodomain of BRD2 in complex with RT56 | PDB:6I81 | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [38] |
| PDB Sequence |
SMEQLKHCNG
355 ILKELLSKKH365 AAYAWPFYKP375 VDASALGLHD385 YHDIIKHPMD395 LSTVKRKMEN 405 RDYRDAQEFA415 ADVRLMFSNC425 YKYNPPDHDV435 VAMARKLQDV445 FEFRYAKMPD 455
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| Ligand Name: 5-[7-(4-chlorophenyl)-1-methyl-6,7-dihydro-5H-[1,2,3]triazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine | Ligand Info | |||||
| Structure Description | X-ray crystal structure of 1,2,3-triazolobenzodiazepine in complex with BRD2(D2) | PDB:5U6V | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [39] |
| PDB Sequence |
SEQLKHCNGI
356 LKELLSKKHA366 AYAWPFYKPV376 DASALGLHDY386 HDIIKHPMDL396 STVKRKMENR 406 DYRDAQEFAA416 DVRLMFSNCY426 KYNPPDHDVV436 AMARKLQDVF446 EFRYAKMPD |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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 2 | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J Med Chem. 2021 Nov 11;64(21):15772-15786. | ||||
| REF 3 | RVX-208, an inducer of ApoA-I in humans, is a BET bromodomain antagonist.PLoS One.2013 Dec 31;8(12):e83190. | ||||
| REF 4 | Selective inhibition of the BD2 bromodomain of BET proteins in prostate cancer. Nature. 2020 Feb;578(7794):306-310. | ||||
| REF 5 | New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition. J Med Chem. 2016 Feb 25;59(4):1492-500. | ||||
| REF 6 | Identification of a novel series of BET family bromodomain inhibitors: binding mode and profile of I-BET151 (GSK1210151A). Bioorg Med Chem Lett. 2012 Apr 15;22(8):2968-72. | ||||
| REF 7 | Real-time imaging of histone H4K12-specific acetylation determines the modes of action of histone deacetylase and bromodomain inhibitors. Chem Biol. 2011 Apr 22;18(4):495-507. | ||||
| REF 8 | Crystal structure of BRD2 second bromodomain in complex with a 3,5-dimethylisoxazol ligand | ||||
| REF 9 | Chemical biology. A bump-and-hole approach to engineer controlled selectivity of BET bromodomain chemical probes. Science. 2014 Oct 31;346(6209):638-41. | ||||
| REF 10 | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci. 2018 Jan 24;9(9):2452-2468. | ||||
| REF 11 | The discovery of I-BET726 (GSK1324726A), a potent tetrahydroquinoline ApoA1 up-regulator and selective BET bromodomain inhibitor. J Med Chem. 2014 Oct 9;57(19):8111-31. | ||||
| REF 12 | Fragment-based discovery of bromodomain inhibitors part 2: optimization of phenylisoxazole sulfonamides. J Med Chem. 2012 Jan 26;55(2):587-96. | ||||
| REF 13 | Discovery and characterization of small molecule inhibitors of the BET family bromodomains. J Med Chem. 2011 Jun 9;54(11):3827-38. | ||||
| REF 14 | 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 15 | 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 16 | Cyclic peptides can engage a single binding pocket through highly divergent modes. Proc Natl Acad Sci U S A. 2020 Oct 27;117(43):26728-26738. | ||||
| REF 17 | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor. Bioorg Med Chem. 2019 Feb 1;27(3):457-469. | ||||
| REF 18 | Novel pyrano 1,3 oxazine based ligand inhibits the epigenetic reader hBRD2 in glioblastoma. Biochem J. 2020 Jun 26;477(12):2263-2279. | ||||
| REF 19 | Structure Base Design of A new chemotype of Four-Cycle Compounds as Bromodomain and Extra-Terminal (BET) Inhibitors with The Second Bromodomain Bias and Highly Anti-inflammatory Potency | ||||
| REF 20 | A Novel Phenanthridionone Based Scaffold As a Potential Inhibitor of the BRD2 Bromodomain: Crystal Structure of the Complex. PLoS One. 2016 May 31;11(5):e0156344. | ||||
| REF 21 | Second bromodomain of Human BRD2 with a Tetrahydroquinoline analogue | ||||
| REF 22 | Bromodomain-Selective BET Inhibitors Are Potent Antitumor Agents against MYC-Driven Pediatric Cancer. Cancer Res. 2020 Sep 1;80(17):3507-3518. | ||||
| REF 23 | Insights into the crystal structure of BRD2-BD2 - phenanthridinone complex and theoretical studies on phenanthridinone analogs. J Biomol Struct Dyn. 2018 Jul;36(9):2342-2360. | ||||
| REF 24 | Optimization of a Series of 2,3-Dihydrobenzofurans as Highly Potent, Second Bromodomain (BD2)-Selective, Bromo and Extra-Terminal Domain (BET) Inhibitors. J Med Chem. 2021 Aug 12;64(15):10711-10741. | ||||
| REF 25 | Phenyl-Glutarimides: Alternative Cereblon Binders for the Design of PROTACs. Angew Chem Int Ed Engl. 2021 Dec 13;60(51):26663-26670. | ||||
| REF 26 | Discovery of Tetrahydroquinoxalines as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with Selectivity for the Second Bromodomain. J Med Chem. 2018 May 24;61(10):4317-4334. | ||||
| REF 27 | Template-Hopping Approach Leads to Potent, Selective, and Highly Soluble Bromo and Extraterminal Domain (BET) Second Bromodomain (BD2) Inhibitors. J Med Chem. 2021 Mar 25;64(6):3249-3281. | ||||
| REF 28 | Stereoselective synthesis of allele-specific BET inhibitors. Org Biomol Chem. 2020 Oct 7;18(38):7533-7539. | ||||
| REF 29 | Selective inhibition of BET bromodomains. Nature. 2010 Dec 23;468(7327):1067-73. | ||||
| REF 30 | Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline analogue | ||||
| REF 31 | Exploiting a water network to achieve enthalpy-driven, bromodomain-selective BET inhibitors. Bioorg Med Chem. 2018 Jan 1;26(1):25-36. | ||||
| REF 32 | RVX-297- a novel BD2 selective inhibitor of BET bromodomains. Biochem Biophys Res Commun. 2016 Aug 12;477(1):62-67. | ||||
| REF 33 | Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins. Eur J Med Chem. 2019 Nov 15;182:111633. | ||||
| REF 34 | 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 35 | 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 36 | Crystal Structure of the second bromodomain of BRD2 in complex with RT53 | ||||
| REF 37 | CRCM5484: A BET-BDII Selective Compound with Differential Anti-leukemic Drug Modulation. doi:10.1021/acs.jmedchem.1c02168. | ||||
| REF 38 | Crystal Structure of the second bromodomain of BRD2 in complex with RT56 | ||||
| REF 39 | Design, Synthesis, and Biological Activity of 1,2,3-Triazolobenzodiazepine BET Bromodomain Inhibitors. ACS Med Chem Lett. 2017 Nov 14;8(12):1298-1303. | ||||
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