Structure of PDB 6vix Chain A Binding Site BS01

Receptor Information
>6vix Chain A (length=107) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMD
MSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDV
FEMRFAK
Ligand information
Ligand IDQYV
InChIInChI=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)
InChIKeyGLPRVXBSUHOVMP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCNC(=O)c1cc2c([nH]1)C(=O)N(C=C2c3cc(ccc3Oc4ccc(cc4F)F)S(=O)(=O)C)C
ACDLabs 12.01c1cc(c(cc1S(C)(=O)=O)C3=CN(C)C(c2c3cc(C(=O)NCC)n2)=O)Oc4c(cc(cc4)F)F
CACTVS 3.385CCNC(=O)c1[nH]c2C(=O)N(C)C=C(c3cc(ccc3Oc4ccc(F)cc4F)[S](C)(=O)=O)c2c1
FormulaC24 H21 F2 N3 O5 S
Name4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
ChEMBLCHEMBL3915707
DrugBank
ZINC
PDB chain6vix Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6vix Discovery ofN-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.
Resolution2.116 Å
Binding residue
(original residue number in PDB)		W374 P375 V380 D381 L385 N433 H437 V439
Binding residue
(residue number reindexed from 1)		W25 P26 V31 D32 L36 N84 H88 V90
Annotation score1
Binding affinityMOAD: Ki=1.3nM
BindingDB: Ki=22nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6vix, PDBe:6vix, PDBj:6vix
PDBsum6vix
PubMed32324999
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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