Structure of PDB 6vix Chain C Binding Site BS01

Receptor Information
>6vix Chain C (length=108) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPM
DMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQD
VFEMRFAK
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)		A371 W374
Binding residue
(residue number reindexed from 1)		A23 W26
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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