Structure of PDB 5mwh Chain A Binding Site BS01

Receptor Information
>5mwh 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 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 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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PDB5mwh Structure-based discovery of selective BRPF1 bromodomain inhibitors.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		I652 F653 V657 P658 N708 F714
Binding residue
(residue number reindexed from 1)		I25 F26 V30 P31 N81 F87
Annotation score1
Binding affinityMOAD: Kd=1.8uM
PDBbind-CN: -logKd/Ki=5.74,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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