Structure of PDB 5mwz Chain A Binding Site BS01

Receptor Information
>5mwz Chain A (length=114) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEMQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDF
FTMKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQG
GAVLRQARRQAEKM
Ligand information
Ligand IDKGU
InChIInChI=1S/C24H36N6O3/c1-4-29-20-15-18(25-22(31)17-27-13-11-26(3)12-14-27)19(28-9-7-6-8-10-28)16-21(20)30(5-2)24(33)23(29)32/h15-16H,4-14,17H2,1-3H3,(H,25,31)
InChIKeyIHQSAARJTQITPM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCN1c2cc(c(cc2N(C(=O)C1=O)CC)N3CCCCC3)NC(=O)CN4CCN(CC4)C
CACTVS 3.385CCN1C(=O)C(=O)N(CC)c2cc(N3CCCCC3)c(NC(=O)CN4CCN(C)CC4)cc12
FormulaC24 H36 N6 O3
Name~{N}-[1,4-diethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-2-(4-methylpiperazin-1-yl)ethanamide
ChEMBL
DrugBank
ZINCZINC000021777345
PDB chain5mwz 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]
PDB5mwz Structure-based discovery of selective BRPF1 bromodomain inhibitors.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		I652 F653 V657 P658 C704 Y707 N708 F714
Binding residue
(residue number reindexed from 1)		I27 F28 V32 P33 C79 Y82 N83 F89
Annotation score1
Binding affinityMOAD: Kd=7.1uM
PDBbind-CN: -logKd/Ki=5.15,Kd=7.1uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5mwz, PDBe:5mwz, PDBj:5mwz
PDBsum5mwz
PubMed29902720
UniProtP55201|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

[Back to BioLiP]