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BioLiP

Structure of PDB 5epr Chain A Binding Site BS01

Receptor Information
>5epr 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 ID5QY
InChIInChI=1S/C9H10N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-6,10H,1H3,(H,11,12)/t6-/m0/s1
InChIKeyBEAJCHFCYQOFGS-LURJTMIESA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H]1Nc2ccccc2NC1=O
OpenEye OEToolkits 2.0.4C[C@H]1C(=O)Nc2ccccc2N1
CACTVS 3.385C[CH]1Nc2ccccc2NC1=O
OpenEye OEToolkits 2.0.4CC1C(=O)Nc2ccccc2N1
FormulaC9 H10 N2 O
Name(3~{S})-3-methyl-3,4-dihydro-1~{H}-quinoxalin-2-one
ChEMBLCHEMBL3818285
DrugBank
ZINCZINC000003883660
PDB chain5epr 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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PDB5epr Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		V657 V662 F714
Binding residue
(residue number reindexed from 1)		V30 V35 F87
Annotation score1
Binding affinityMOAD: Kd=91uM
PDBbind-CN: -logKd/Ki=4.04,Kd=91uM
BindingDB: Kd=91000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5epr, PDBe:5epr, PDBj:5epr
PDBsum5epr
PubMed27167503
UniProtP55201|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

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