Structure of PDB 4eu2 Chain H Binding Site BS01

Receptor Information
>4eu2 Chain H (length=196) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSIMAVTFKDGVILGADSRTTTGAYIANRVTDKLTRVHDKIWCCRSGSAA
DTQAIADIVQYHLELYTSQYGTPSTETAASVFKELCYENKDNLTAGIIVA
GYDDKNKGEVYTIPLGGSVHKLPYAIAGSGSTFIYGYCDKNFRENMSKEE
TVDFIKHSLSQAIKWDGSSGGVIRMVVLTAAGVERLIFYPDEYEQL
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 H Residue 300 [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)		T1 G128 S129
Binding residue
(residue number reindexed from 1)		T1 G128 S129
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T1 D17 R19 K33 G47 S129 D166 S169
Catalytic site (residue number reindexed from 1) T1 D17 R19 K33 G47 S129 D166 S169
Enzyme Commision number 3.4.25.1: proteasome endopeptidase complex.
Gene Ontology
Molecular Function
GO:0004175 endopeptidase activity
GO:0004298 threonine-type endopeptidase activity
GO:0005515 protein binding
Biological Process
GO:0006508 proteolysis
GO:0010499 proteasomal ubiquitin-independent protein catabolic process
GO:0043161 proteasome-mediated ubiquitin-dependent protein catabolic process
GO:0051603 proteolysis involved in protein catabolic process
Cellular Component
GO:0000502 proteasome complex
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005839 proteasome core complex
GO:0019774 proteasome core complex, beta-subunit complex
GO:0034515 proteasome storage granule

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4eu2, PDBe:4eu2, PDBj:4eu2
PDBsum4eu2
PubMed23593271
UniProtP38624|PSB1_YEAST Proteasome subunit beta type-1 (Gene Name=PRE3)

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