Structure of PDB 8qb2 Chain A Binding Site BS01

Receptor Information
>8qb2 Chain A (length=112) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFT
MKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGA
VLRQARRQAEKM
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 chain8qb2 Chain A Residue 801 [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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PDB8qb2 Dual BET/BRPF1 inhibitors induce morphological alteration and cellular death in various human cancer cell lines
Resolution1.42 Å
Binding residue
(original residue number in PDB)		I652 F653 V657 P658 E661 V662 Y707 N708 F714
Binding residue
(residue number reindexed from 1)		I25 F26 V30 P31 E34 V35 Y80 N81 F87
Annotation score1
External links
PDB RCSB:8qb2, PDBe:8qb2, PDBj:8qb2
PDBsum8qb2
PubMed
UniProtP55201|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

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