Structure of PDB 6viw Chain C Binding Site BS01

Receptor Information
>6viw Chain C (length=106) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGT
IKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQ
KINELP
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 chain6viw Chain C Residue 201 [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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PDB6viw 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.
Resolution2.429 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 Q85 V87 D88 K91 L92 L94 N140 I146
Binding residue
(residue number reindexed from 1)		W22 P23 F24 Q26 V28 D29 K32 L33 L35 N81 I87
Annotation score1
Binding affinityMOAD: Ki=21.6nM
BindingDB: Ki=22nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6viw, PDBe:6viw, PDBj:6viw
PDBsum6viw
PubMed32324999
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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