Structure of PDB 5ov8 Chain B Binding Site BS01

Receptor Information
>5ov8 Chain B (length=111) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTM
KQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAV
LRQARRQAEKM
Ligand information
Ligand IDAXN
InChIInChI=1S/C24H30N4O4S/c1-16(2)13-17-7-9-18(10-8-17)33(31,32)25-19-14-21-22(15-20(19)28-11-5-6-12-28)27(4)24(30)23(29)26(21)3/h7-10,14-16,25H,5-6,11-13H2,1-4H3
InChIKeySSZHAOLXDMZGQV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)Cc1ccc(cc1)[S](=O)(=O)Nc2cc3N(C)C(=O)C(=O)N(C)c3cc2N4CCCC4
OpenEye OEToolkits 2.0.6CC(C)Cc1ccc(cc1)S(=O)(=O)Nc2cc3c(cc2N4CCCC4)N(C(=O)C(=O)N3C)C
FormulaC24 H30 N4 O4 S
Name~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-pyrrolidin-1-yl-quinoxalin-6-yl]-4-(2-methylpropyl)benzenesulfonamide
ChEMBLCHEMBL4292834
DrugBank
ZINCZINC000015734346
PDB chain5ov8 Chain B 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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PDB5ov8 Structure-based discovery of selective BRPF1 bromodomain inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I652 F653 V657 P658 V662 Y707 N708 F714
Binding residue
(residue number reindexed from 1)		I24 F25 V29 P30 V34 Y79 N80 F86
Annotation score1
Binding affinityMOAD: Kd=18uM
BindingDB: Kd=18000nM,IC50=11000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5ov8, PDBe:5ov8, PDBj:5ov8
PDBsum5ov8
PubMed29902720
UniProtP55201|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

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