Structure of PDB 8qan Chain A Binding Site BS01

Receptor Information
>8qan Chain A (length=126) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTE
Ligand information
Ligand IDGKI
InChIInChI=1S/C19H28N4OS/c1-12(2)5-6-15-17(14(4)24)13(3)21-18(15)16-11-25-19(22-16)23-9-7-20-8-10-23/h11-12,20-21H,5-10H2,1-4H3
InChIKeyFEVXGFVVUGZYTO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c([nH]1)c2csc(n2)N3CCNCC3)CCC(C)C)C(=O)C
CACTVS 3.385CC(C)CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNCC3
FormulaC19 H28 N4 O S
Name1-[2-methyl-4-(3-methylbutyl)-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone
ChEMBLCHEMBL5172147
DrugBank
ZINC
PDB chain8qan 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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PDB8qan Dual BET/BRPF1 inhibitors induce morphological alteration and cellular death in various human cancer cell lines
Resolution1.25 Å
Binding residue
(original residue number in PDB)		P82 F83 Q85 V87 L92 Y139 N140
Binding residue
(residue number reindexed from 1)		P41 F42 Q44 V46 L51 Y98 N99
Annotation score1
External links
PDB RCSB:8qan, PDBe:8qan, PDBj:8qan
PDBsum8qan
PubMed
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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