Structure of PDB 5c87 Chain A Binding Site BS01

Receptor Information
>5c87 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 ID4YS
InChIInChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)
InChIKeyVDBNYAPERZTOOF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C=CNC2=O
ACDLabs 12.01c1cccc2c1C=CNC2=O
CACTVS 3.385O=C1NC=Cc2ccccc12
FormulaC9 H7 N O
Nameisoquinolin-1(2H)-one
ChEMBLCHEMBL339695
DrugBank
ZINCZINC000000332651
PDB chain5c87 Chain A Residue 802 [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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PDB5c87 Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		F653 V657 Y665 C704 Y707 N708 F714
Binding residue
(residue number reindexed from 1)		F26 V30 Y38 C77 Y80 N81 F87
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.70,Kd>200uM
BindingDB: Kd=>200000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5c87, PDBe:5c87, PDBj:5c87
PDBsum5c87
PubMed27167503
UniProtP55201|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

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