Structure of PDB 7jkx Chain A Binding Site BS01

Receptor Information
>7jkx 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 IDY36
InChIInChI=1S/C29H30N6O3S/c1-5-39(37,38)33-23-16-20(21-17-24(30-3)28(36)34(4)19-21)18-25-22(23)12-15-35(25)29(2,26-10-6-8-13-31-26)27-11-7-9-14-32-27/h6-19,30,33H,5H2,1-4H3
InChIKeyLWAOKJXRYBDGOH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)C5=CN(C(=O)C(=C5)NC)C
ACDLabs 12.01c2(cc(C1=CN(C(C(=C1)NC)=O)C)cc3c2ccn3C(c4ncccc4)(c5ncccc5)C)NS(CC)(=O)=O
CACTVS 3.385CC[S](=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c3ccccn3)c4ccccn4)C5=CN(C)C(=O)C(=C5)NC
FormulaC29 H30 N6 O3 S
NameN-{1-[1,1-di(pyridin-2-yl)ethyl]-6-[1-methyl-5-(methylamino)-6-oxo-1,6-dihydropyridin-3-yl]-1H-indol-4-yl}ethanesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain7jkx 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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PDB7jkx Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with YF3-6
Resolution1.2 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 Q85 V87 D88 K91 L92 Y139 N140 I146 M149
Binding residue
(residue number reindexed from 1)		W40 P41 F42 Q44 V46 D47 K50 L51 Y98 N99 I105 M108
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7jkx, PDBe:7jkx, PDBj:7jkx
PDBsum7jkx
PubMed
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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