Structure of PDB 5mwg Chain A Binding Site BS01

Receptor Information
>5mwg Chain A (length=110) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTMK
QNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAVL
RQARRQAEKM
Ligand information
Ligand IDWGX
InChIInChI=1S/C25H30N4O4S/c1-27-22-15-20(26-34(32,33)19-11-10-17-8-4-5-9-18(17)14-19)21(29-12-6-3-7-13-29)16-23(22)28(2)25(31)24(27)30/h10-11,14-16,26H,3-9,12-13H2,1-2H3
InChIKeyCUHWZFQJNZKBNU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)C(=O)N(C)c2cc(N3CCCCC3)c(N[S](=O)(=O)c4ccc5CCCCc5c4)cc12
OpenEye OEToolkits 2.0.6CN1c2cc(c(cc2N(C(=O)C1=O)C)N3CCCCC3)NS(=O)(=O)c4ccc5c(c4)CCCC5
FormulaC25 H30 N4 O4 S
Name~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
ChEMBLCHEMBL4282532
DrugBank
ZINCZINC000015734341
PDB chain5mwg 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5mwg Structure-based discovery of selective BRPF1 bromodomain inhibitors.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		F653 V657 P658 E661 Y707 N708 F714
Binding residue
(residue number reindexed from 1)		F24 V28 P29 E32 Y78 N79 F85
Annotation score1
Binding affinityMOAD: ic50=1.7uM
PDBbind-CN: -logKd/Ki=5.77,IC50=1.7uM
BindingDB: IC50=1700nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5mwg, PDBe:5mwg, PDBj:5mwg
PDBsum5mwg
PubMed29902720
UniProtP55201|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

[Back to BioLiP]