Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T00407 Target Info
Target Name HUMAN bromodomain-containing protein 4 (BRD4)
Synonyms Protein HUNK1; HUNK1
Gene Name BRD4
Biochemical Class Bromodomain
UniProt ID
BRD4_HUMAN
Ligand General Information  Top
Ligand Name (R,R)-2,3-butanediol Ligand Info
Canonical SMILES CC(C(C)O)O
InChI 1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1
InChIKey OWBTYPJTUOEWEK-QWWZWVQMSA-N
PubChem Compound ID 225936
Drug Binding Sites of Target  Top
PDB ID: 6S6K      Crystal Structure of BRD4(1) bound to inhibitor BUX2 (9)
Method X-ray diffraction Resolution 1.40 Å Mutation No [1]
PDB Sequence
SMNPPPPETS
51
NPNKPKRQTN
61
QLQYLLRVVL
71
KTLWKHQFAW
81
PFQQPVDAVK
91

LNLPDYYKII
101
KTPMDMGTIK
111
KRLENNYYWN
121
AQECIQDFNT
131
MFTNCYIYNK
141

PGDDIVLMAE
151
ALEKLFLQKI
161
NELPTEE
Residue
Distance (Å)
ASN44
3.820
PRO45
4.700
PRO47
3.569
TRP81
3.657
PRO82
4.498
PRO86
3.725
VAL87
4.277
ASP88
3.797
ILE100
2.836
ILE101
3.563
LYS102
2.932
Residue
Distance (Å)
THR103
2.865
PRO104
4.473
GLU115
3.655
ASN116
3.383
THR131
4.999
THR134
4.614
ASN135
2.786
ILE138
3.660
ASP145
3.906
ILE146
3.506
MET149
3.613
PDB ID: 6SA2      Crystal Structure of BRD4(1) bound to inhibitor BUX3 (10)
Method X-ray diffraction Resolution 1.50 Å Mutation No [1]
PDB Sequence
SMNPPPPETS
51
NPNKPKRQTN
61
QLQYLLRVVL
71
KTLWKHQFAW
81
PFQQPVDAVK
91

LNLPDYYKII
101
KTPMDMGTIK
111
KRLENNYYWN
121
AQECIQDFNT
131
MFTNCYIYNK
141

PGDDIVLMAE
151
ALEKLFLQKI
161
NELPTEE
Residue
Distance (Å)
TRP81
3.922
PRO82
4.556
ILE100
2.899
ILE101
3.537
LYS102
2.896
THR103
2.919
PRO104
4.505
Residue
Distance (Å)
THR134
4.806
ASN135
2.744
ILE138
3.607
ASP145
3.295
ILE146
3.841
MET149
3.404
PDB ID: 6SAJ      Crystal Structure of BRD4(1) bound to inhibitor BUX6 (12)
Method X-ray diffraction Resolution 1.50 Å Mutation No [1]
PDB Sequence
SMNPPPPETS
51
NPNKPKRQTN
61
QLQYLLRVVL
71
KTLWKHQFAW
81
PFQQPVDAVK
91

LNLPDYYKII
101
KTPMDMGTIK
111
KRLENNYYWN
121
AQECIQDFNT
131
MFTNCYIYNK
141

PGDDIVLMAE
151
ALEKLFLQKI
161
NELPTEE
Residue
Distance (Å)
PHE79
3.786
TRP81
3.790
PRO82
4.176
ILE100
2.788
ILE101
3.574
LYS102
2.891
THR103
2.856
Residue
Distance (Å)
PRO104
4.551
THR134
4.712
ASN135
2.749
ILE138
3.767
ASP145
2.773
ILE146
4.147
MET149
3.622
PDB ID: 6SB8      Crystal Structure of BRD4(1) bound to inhibitor BUX14 (7)
Method X-ray diffraction Resolution 1.50 Å Mutation No [1]
PDB Sequence
SMNPPPPETS
51
NPNKPKRQTN
61
QLQYLLRVVL
71
KTLWKHQFAW
81
PFQQPVDAVK
91

LNLPDYYKII
101
KTPMDMGTIK
111
KRLENNYYWN
121
AQECIQDFNT
131
MFTNCYIYNK
141

PGDDIVLMAE
151
ALEKLFLQKI
161
NELPTEE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BU3 or .BU32 or .BU33 or :3BU3;style chemicals stick;color identity;select .A:81 or .A:82 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TRP81
3.818
PRO82
4.020
ASP145
4.690
Residue
Distance (Å)
ILE146
3.806
MET149
3.398
PDB ID: 6S4B      Crystal Structure of BRD4(1) bound to inhibitor BUX1 (8)
Method X-ray diffraction Resolution 1.60 Å Mutation No [1]
PDB Sequence
SMNPPPPETS
51
NPNKPKRQTN
61
QLQYLLRVVL
71
KTLWKHQFAW
81
PFQQPVDAVK
91

LNLPDYYKII
101
KTPMDMGTIK
111
KRLENNYYWN
121
AQECIQDFNT
131
MFTNCYIYNK
141

PGDDIVLMAE
151
ALEKLFLQKI
161
NELPTEE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BU3 or .BU32 or .BU33 or :3BU3;style chemicals stick;color identity;select .A:81 or .A:82 or .A:145 or .A:146 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TRP81
3.578
PRO82
4.549
ASP145
3.547
Residue
Distance (Å)
ILE146
3.837
MET149
3.558
PDB ID: 5D26      First bromodomain of BRD4 bound to inhibitor XD28
Method X-ray diffraction Resolution 1.82 Å Mutation Yes [2]
PDB Sequence
SMNPPPPETS
51
NPNKPKRQTN
61
QLQYLLRVVL
71
KTLWKHQFAW
81
PFQQPVDAVK
91

LNLPDYYKII
101
KTPMDMGTIK
111
KRLENNYYWN
121
AQECIQDFNT
131
MFTNCYIYNK
141

PGDDIVLMAE
151
ALEKLFLQKI
161
NELPTEE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BU3 or .BU32 or .BU33 or :3BU3;style chemicals stick;color identity;select .A:59 or .A:63 or .A:64 or .A:67 or .A:114 or .A:115 or .A:117; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLN59
3.148
LEU63
4.753
GLN64
2.648
LEU67
3.788
Residue
Distance (Å)
LEU114
3.517
GLU115
4.020
ASN117
3.320
PDB ID: 5D25      First bromodomain of BRD4 bound to inhibitor XD27
Method X-ray diffraction Resolution 1.70 Å Mutation Yes [2]
PDB Sequence
MNPPPPETSN
52
PNKPKRQTNQ
62
LQYLLRVVLK
72
TLWKHQFAWP
82
FQQPVDAVKL
92

NLPDYYKIIK
102
TPMDMGTIKK
112
RLENNYYWNA
122
QECIQDFNTM
132
FTNCYIYNKP
142

GDDIVLMAEA
152
LEKLFLQKIN
162
ELPT
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BU3 or .BU32 or .BU33 or :3BU3;style chemicals stick;color identity;select .A:59 or .A:63 or .A:64 or .A:67 or .A:68 or .A:114 or .A:115 or .A:117; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLN59
3.162
LEU63
4.751
GLN64
2.698
LEU67
3.815
Residue
Distance (Å)
ARG68
4.990
LEU114
3.432
GLU115
4.014
ASN117
3.272
PDB ID: 5D3S      First bromodomain of BRD4 bound to inhibitor XD44
Method X-ray diffraction Resolution 1.75 Å Mutation No [2]
PDB Sequence
MNPPPPETSN
52
PNKPKRQTNQ
62
LQYLLRVVLK
72
TLWKHQFAWP
82
FQQPVDAVKL
92

NLPDYYKIIK
102
TPMDMGTIKK
112
RLENNYYWNA
122
QECIQDFNTM
132
FTNCYIYNKP
142

GDDIVLMAEA
152
LEKLFLQKIN
162
ELPTE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BU3 or .BU32 or .BU33 or :3BU3;style chemicals stick;color identity;select .A:81 or .A:82 or .A:145 or .A:146 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TRP81
3.826
PRO82
3.941
ASP145
3.742
Residue
Distance (Å)
ILE146
3.551
MET149
3.888
References  Top
REF 1 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines. J Med Chem. 2020 Dec 24;63(24):15603-15620.
REF 2 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1). J Med Chem. 2016 Feb 25;59(4):1518-30.

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