Structure of PDB 8qb0 Chain A Binding Site BS01

Receptor Information
>8qb0 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 IDQ9U
InChIInChI=1S/C15H19N5OS/c1-7-11-8(4-15(2,3)5-10(11)21)12(18-7)9-6-22-14(19-9)20-13(16)17/h6,18H,4-5H2,1-3H3,(H4,16,17,19,20)
InChIKeyDRJITSMHAYLRJA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c2c(c([nH]1)c3csc(n3)N=C(N)N)CC(CC2=O)(C)C
CACTVS 3.385Cc1[nH]c(c2CC(C)(C)CC(=O)c12)c3csc(N=C(N)N)n3
FormulaC15 H19 N5 O S
Name2-[4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-2~{H}-isoindol-1-yl)-1,3-thiazol-2-yl]guanidine
ChEMBL
DrugBank
ZINC
PDB chain8qb0 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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PDB8qb0 Dual BET/BRPF1 inhibitors induce morphological alteration and cellular death in various human cancer cell lines
Resolution1.45 Å
Binding residue
(original residue number in PDB)		I652 F653 V657 P658 Y665 Y707 N708 F714
Binding residue
(residue number reindexed from 1)		I26 F27 V31 P32 Y39 Y81 N82 F88
Annotation score1
External links
PDB RCSB:8qb0, PDBe:8qb0, PDBj:8qb0
PDBsum8qb0
PubMed
UniProtP55201|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

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