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Structure of PDB 6viz Chain C Binding Site BS01

Receptor Information
>6viz 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 IDQYY
InChIInChI=1S/C27H29N3O5S/c1-6-28-26(31)22-14-20-21(15-30(5)27(32)24(20)29-22)19-13-18(36(33,34)7-2)11-12-23(19)35-25-16(3)9-8-10-17(25)4/h8-15,29H,6-7H2,1-5H3,(H,28,31)
InChIKeyOPEBMJVHBSSVLY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCNC(=O)c1[nH]c2C(=O)N(C)C=C(c2c1)c3cc(ccc3Oc4c(C)cccc4C)[S](=O)(=O)CC
ACDLabs 12.01c1c(c(cc(c1)S(CC)(=O)=O)C3=CN(C(c2nc(cc23)C(NCC)=O)=O)C)Oc4c(C)cccc4C
OpenEye OEToolkits 2.0.7CCNC(=O)c1cc2c([nH]1)C(=O)N(C=C2c3cc(ccc3Oc4c(cccc4C)C)S(=O)(=O)CC)C
FormulaC27 H29 N3 O5 S
Name4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
ChEMBLCHEMBL4462804
DrugBank
ZINC
PDB chain6viz 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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PDB6viz 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.
Resolution2.391 Å
Binding residue
(original residue number in PDB)		W81 P82 Q85 V87 D88 K91 L92 N140 I146
Binding residue
(residue number reindexed from 1)		W22 P23 Q26 V28 D29 K32 L33 N81 I87
Annotation score1
Binding affinityMOAD: Ki=120nM
BindingDB: Ki=120nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6viz, PDBe:6viz, PDBj:6viz
PDBsum6viz
PubMed32324999
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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