Structure of PDB 8qaz Chain A Binding Site BS01

Receptor Information
>8qaz Chain A (length=113) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EMQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFF
TMKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGG
AVLRQARRQAEKM
Ligand information
Ligand IDQA5
InChIInChI=1S/C16H23N5OS/c1-8(2)5-6-11-13(10(4)22)9(3)19-14(11)12-7-23-16(20-12)21-15(17)18/h7-8,19H,5-6H2,1-4H3,(H4,17,18,20,21)
InChIKeyYZWJPMSKJVDNPW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c([nH]1)c2csc(n2)N=C(N)N)CCC(C)C)C(=O)C
CACTVS 3.385CC(C)CCc1c([nH]c(C)c1C(C)=O)c2csc(N=C(N)N)n2
FormulaC16 H23 N5 O S
Name2-[4-[4-ethanoyl-5-methyl-3-(3-methylbutyl)-1~{H}-pyrrol-2-yl]-1,3-thiazol-2-yl]guanidine
ChEMBL
DrugBank
ZINC
PDB chain8qaz 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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PDB8qaz Dual BET/BRPF1 inhibitors induce morphological alteration and cellular death in various human cancer cell lines
Resolution1.4 Å
Binding residue
(original residue number in PDB)		I652 F653 V657 P658 E661 Y707 N708
Binding residue
(residue number reindexed from 1)		I26 F27 V31 P32 E35 Y81 N82
Annotation score1
External links
PDB RCSB:8qaz, PDBe:8qaz, PDBj:8qaz
PDBsum8qaz
PubMed
UniProtP55201|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

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