Structure of PDB 4eu2 Chain 2 Binding Site BS01

Receptor Information
>4eu2 Chain 2 (length=233) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQQPIVTGTSVISMKYDNGVIIAADNLGSYGSLLRFNGVERLIPVGDNTV
VGISGDISDMQHIERLLKDLVTENAYDNPLADAEEALEPSYIFEYLATVM
YQRRSKMNPLWNAIIVAGVQSNGDQFLRYVNLLGVTYSSPTLATGFGAHM
ANPLLRKVVDRESDIPKTTVQVAEEAIVNAMRVLYYRDARSSRNFSLAII
DKNTGLTFKKNLQVENMKWDFAKDIKGYGTQKI
Ligand information
Ligand IDWPI
InChIInChI=1S/C33H48N2O6/c1-36-28-22-26(23-29(37-2)32(28)40-5)14-9-7-11-16-34-18-13-19-35(21-20-34)17-12-8-10-15-27-24-30(38-3)33(41-6)31(25-27)39-4/h9-10,14-15,22-25H,7-8,11-13,16-21H2,1-6H3/b14-9+,15-10+
InChIKeyJXXCDAKRSXICGM-AOEKMSOUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)OC)C=CCCCN2CCCN(CC2)CCCC=Cc3cc(c(c(c3)OC)OC)OC
CACTVS 3.370COc1cc(\C=C\CCCN2CCCN(CCC/C=C/c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
ACDLabs 12.01O(c1cc(cc(OC)c1OC)\C=C/CCCN3CCCN(CCC\C=C\c2cc(OC)c(OC)c(OC)c2)CC3)C
CACTVS 3.370COc1cc(C=CCCCN2CCCN(CCCC=Cc3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)OC)C=CCCCN2CCCN(CC2)CCC/C=C/c3cc(c(c(c3)OC)OC)OC
FormulaC33 H48 N2 O6
Name1,4-bis[(4E)-5-(3,4,5-trimethoxyphenyl)pent-4-en-1-yl]-1,4-diazepane
ChEMBL
DrugBank
ZINCZINC000022450990
PDB chain4eu2 Chain V Residue 201 [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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PDB4eu2 Homopiperazine derivatives as a novel class of proteasome inhibitors with a unique mode of proteasome binding.
Resolution2.509 Å
Binding residue
(original residue number in PDB)		Q-6 P-5 Y22 R182
Binding residue
(residue number reindexed from 1)		Q3 P4 Y30 R190
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.25.1: proteasome endopeptidase complex.
Gene Ontology
Biological Process
GO:0051603 proteolysis involved in protein catabolic process
Cellular Component
GO:0005839 proteasome core complex

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4eu2, PDBe:4eu2, PDBj:4eu2
PDBsum4eu2
PubMed23593271
UniProtP30657|PSB7_YEAST Proteasome subunit beta type-7 (Gene Name=PRE4)

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