Structure of PDB 5mwh Chain B Binding Site BS01

Receptor Information
>5mwh Chain B (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 IDUWX
InChIInChI=1S/C24H30N4O5S/c1-16(2)13-17-5-7-18(8-6-17)34(31,32)25-19-14-21-22(27(4)24(30)23(29)26(21)3)15-20(19)28-9-11-33-12-10-28/h5-8,14-16,25H,9-13H2,1-4H3
InChIKeyITKWKFDZJCBVEW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)Cc1ccc(cc1)S(=O)(=O)Nc2cc3c(cc2N4CCOCC4)N(C(=O)C(=O)N3C)C
CACTVS 3.385CC(C)Cc1ccc(cc1)[S](=O)(=O)Nc2cc3N(C)C(=O)C(=O)N(C)c3cc2N4CCOCC4
FormulaC24 H30 N4 O5 S
Name~{N}-[1,4-dimethyl-7-morpholin-4-yl-2,3-bis(oxidanylidene)quinoxalin-6-yl]-4-(2-methylpropyl)benzenesulfonamide
ChEMBLCHEMBL1360726
DrugBank
ZINCZINC000008604825
PDB chain5mwh 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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PDB5mwh Structure-based discovery of selective BRPF1 bromodomain inhibitors.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		I652 F653 V657 P658 E661 N708 F714
Binding residue
(residue number reindexed from 1)		I25 F26 V30 P31 E34 N81 F87
Annotation score1
Binding affinityMOAD: Kd=1.8uM
BindingDB: Kd=2700nM,IC50=1900nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5mwh, PDBe:5mwh, PDBj:5mwh
PDBsum5mwh
PubMed29902720
UniProtP55201|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

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