Structure of PDB 7jky Chain A Binding Site BS01

Receptor Information
>7jky Chain A (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LENPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand IDYF6
InChIInChI=1S/C33H37N7O3S/c1-4-44(42,43)38-27-19-23(24-20-28(32(41)39(3)22-24)37-25-11-16-34-17-12-25)21-29-26(27)13-18-40(29)33(2,30-9-5-7-14-35-30)31-10-6-8-15-36-31/h5-10,13-15,18-22,25,34,37-38H,4,11-12,16-17H2,1-3H3
InChIKeyRDWRDUFEWMSPGQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)C5=CN(C(=O)C(=C5)NC6CCNCC6)C
CACTVS 3.385CC[S](=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c3ccccn3)c4ccccn4)C5=CN(C)C(=O)C(=C5)NC6CCNCC6
ACDLabs 12.01c1c(NS(CC)(=O)=O)c4c(cc1C2=CN(C(C(=C2)NC3CCNCC3)=O)C)n(cc4)C(C)(c5ncccc5)c6ncccc6
FormulaC33 H37 N7 O3 S
NameN-(1-[1,1-di(pyridin-2-yl)ethyl]-6-{1-methyl-6-oxo-5-[(piperidin-4-yl)amino]-1,6-dihydropyridin-3-yl}-1H-indol-4-yl)ethanesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain7jky Chain A 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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PDB7jky Novel Pyrrolopyridone Bromodomain and Extra-Terminal Motif (BET) Inhibitors Effective in Endocrine-Resistant ER+ Breast Cancer with Acquired Resistance to Fulvestrant and Palbociclib.
Resolution1.16 Å
Binding residue
(original residue number in PDB)		W81 P82 V87 D88 K91 L92 N140 D145 I146 M149
Binding residue
(residue number reindexed from 1)		W40 P41 V46 D47 K50 L51 N99 D104 I105 M108
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7jky, PDBe:7jky, PDBj:7jky
PDBsum7jky
PubMed32453591
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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