Structure of PDB 5o4t Chain A Binding Site BS01

Receptor Information
>5o4t 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 ID9KT
InChIInChI=1S/C10H10N2O2/c1-11-7-5-3-4-6-8(7)12(2)10(14)9(11)13/h3-6H,1-2H3
InChIKeyMXWJILNOXSNALO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1c2ccccc2N(C(=O)C1=O)C
CACTVS 3.385CN1C(=O)C(=O)N(C)c2ccccc12
FormulaC10 H10 N2 O2
Name1,4-dimethylquinoxaline-2,3-dione
ChEMBLCHEMBL4281139
DrugBank
ZINCZINC000000015173
PDB chain5o4t 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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PDB5o4t Structure-based discovery of selective BRPF1 bromodomain inhibitors.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		V662 Y707 N708 F714
Binding residue
(residue number reindexed from 1)		V36 Y81 N82 F88
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.40,IC50>400uM
BindingDB: IC50=>400000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5o4t, PDBe:5o4t, PDBj:5o4t
PDBsum5o4t
PubMed29902720
UniProtP55201|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

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