Structure of PDB 5mwg Chain B Binding Site BS01

Receptor Information
>5mwg 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 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 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

[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 N708 F714
Binding residue
(residue number reindexed from 1)		F26 V30 P31 E34 N81 F87
Annotation score1
Binding affinityMOAD: 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]