Structure of PDB 8p9l Chain A Binding Site BS01

Receptor Information
>8p9l 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 IDXA3
InChIInChI=1S/C26H21N5O2/c1-31-15-20(19-11-12-28-24(19)26(31)33)18-8-10-22(29-14-18)25(32)30-23-13-17(7-9-21(23)27)16-5-3-2-4-6-16/h2-15,28H,27H2,1H3,(H,30,32)
InChIKeyPIMIVMVEIPRLIZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1C=C(c2cc[nH]c2C1=O)c3ccc(nc3)C(=O)Nc4cc(ccc4N)c5ccccc5
CACTVS 3.385CN1C=C(c2ccc(nc2)C(=O)Nc3cc(ccc3N)c4ccccc4)c5cc[nH]c5C1=O
FormulaC26 H21 N5 O2
Name~{N}-(2-azanyl-5-phenyl-phenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8p9l 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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PDB8p9l Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB512
Resolution1.29 Å
Binding residue
(original residue number in PDB)		W81 P82 V87 L92 N140 I146
Binding residue
(residue number reindexed from 1)		W40 P41 V46 L51 N99 I105
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8p9l, PDBe:8p9l, PDBj:8p9l
PDBsum8p9l
PubMed38291964
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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