Structure of PDB 8p9j Chain A Binding Site BS01

Receptor Information
>8p9j Chain A (length=125) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPT
Ligand information
Ligand IDX8O
InChIInChI=1S/C20H17N5O2/c1-25-11-14(13-8-9-22-18(13)20(25)27)12-6-7-17(23-10-12)19(26)24-16-5-3-2-4-15(16)21/h2-11,22H,21H2,1H3,(H,24,26)
InChIKeyAGOAHNRRDZMCMM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C=C(c2ccc(nc2)C(=O)Nc3ccccc3N)c4cc[nH]c4C1=O
OpenEye OEToolkits 2.0.7CN1C=C(c2cc[nH]c2C1=O)c3ccc(nc3)C(=O)Nc4ccccc4N
FormulaC20 H17 N5 O2
Name~{N}-(2-aminophenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8p9j 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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PDB8p9j Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB500
Resolution1.42 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 V87 L92 N140 I146
Binding residue
(residue number reindexed from 1)		W40 P41 F42 V46 L51 N99 I105
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8p9j, PDBe:8p9j, PDBj:8p9j
PDBsum8p9j
PubMed38291964
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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