Structure of PDB 5o5h Chain A Binding Site BS01

Receptor Information
>5o5h 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 ID9LK
InChIInChI=1S/C17H14ClN3O3/c1-10-16(23-11(2)20-10)17(22)21-13-5-8-15(19-9-13)24-14-6-3-12(18)4-7-14/h3-9H,1-2H3,(H,21,22)
InChIKeyNKGOFWDSBBVHLO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1oc(c(C)n1)C(=O)Nc2ccc(Oc3ccc(Cl)cc3)nc2
OpenEye OEToolkits 2.0.6Cc1c(oc(n1)C)C(=O)Nc2ccc(nc2)Oc3ccc(cc3)Cl
FormulaC17 H14 Cl N3 O3
Name~{N}-[6-(4-chloranylphenoxy)pyridin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
ChEMBLCHEMBL4282392
DrugBank
ZINC
PDB chain5o5h 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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PDB5o5h Structure-based discovery of selective BRPF1 bromodomain inhibitors.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		F653 V657 P658 Y707 N708 F714
Binding residue
(residue number reindexed from 1)		F26 V30 P31 Y80 N81 F87
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.12,IC50>75uM
BindingDB: Kd=>75000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5o5h, PDBe:5o5h, PDBj:5o5h
PDBsum5o5h
PubMed29902720
UniProtP55201|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

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