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 T40556 Target Info
Target Name Bromodomain-containing protein 4 (BRD4)
Synonyms Protein HUNK1; HUNK1
Target Type Clinical trial Target
Gene Name BRD4
Biochemical Class Bromodomain
UniProt ID
BRD4_HUMAN
Ligand General Information  Top
Ligand Name 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide Ligand Info
Canonical SMILES CCNC(=O)C1=CC2=C(N1)C(=O)N(C=C2C3=C(C=CC(=C3)S(=O)(=O)C)OC4=C(C=C(C=C4)F)F)C
InChI 1S/C24H21F2N3O5S/c1-4-27-23(30)19-11-16-17(12-29(2)24(31)22(16)28-19)15-10-14(35(3,32)33)6-8-20(15)34-21-7-5-13(25)9-18(21)26/h5-12,28H,4H2,1-3H3,(H,27,30)
InChIKey GLPRVXBSUHOVMP-UHFFFAOYSA-N
PubChem Compound ID 89657560
Drug Binding Sites of Target  Top
PDB ID: 6VIW      BRD4_Bromodomain1 complex with pyrrolopyridone compound 18
Method X-ray diffraction Resolution 2.43 Å Mutation No [1]
PDB Sequence
TNQLQYLLRV
69
VLKTLWKHQF
79
AWPFQQPVDA
89
VKLNLPDYYK
99
IIKTPMDMGT
109

IKKRLENNYY
119
WNAQECIQDF
129
NTMFTNCYIY
139
NKPGDDIVLM
149
AEALEKLFLQ
159

KINELP
Residue
Distance (Å)
TRP81
3.606
PRO82
3.122
PHE83
3.577
GLN85
3.128
PRO86
3.422
VAL87
3.581
ASP88
2.886
LYS91
3.500
LEU92
3.313
Residue
Distance (Å)
LEU94
3.689
TYR97
4.358
CYS136
3.918
TYR139
3.621
ASN140
2.861
ASP144
4.459
ILE146
3.449
MET149
3.764
PDB ID: 6VIX      BRD4_Bromodomain2 complex with pyrrolopyridone compound 18
Method X-ray diffraction Resolution 2.12 Å Mutation No [1]
PDB Sequence
HMEQLKCCSG
359
ILKEMFAKKH
369
AAYAWPFYKP
379
VDVEALGLHD
389
YCDIIKHPMD
399

MSTIKSKLEA
409
REYRDAQEFG
419
ADVRLMFSNC
429
YKYNPPDHEV
439
VAMARKLQDV
449

FEMRFAK
Residue
Distance (Å)
TRP374
3.394
PRO375
3.454
PHE376
3.712
PRO379
3.834
VAL380
3.574
ASP381
2.869
ALA384
4.984
LEU385
3.489
LEU387
3.852
Residue
Distance (Å)
TYR390
4.734
CYS429
3.913
TYR432
3.790
ASN433
2.833
PRO434
3.901
HIS437
3.412
GLU438
3.578
VAL439
3.590
MET442
3.629
References  Top
REF 1 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.

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