Structure of PDB 6g8n Chain N Binding Site BS01

Receptor Information
>6g8n Chain N (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 IDEQB
InChIInChI=1S/C25H38N2O7/c1-7-16(6)18(24(31)32)21(28)23(30)26-19(14(2)3)22(29)27-20(15(4)5)25(33)34-13-17-11-9-8-10-12-17/h8-12,14-16,18-21,28H,7,13H2,1-6H3,(H,26,30)(H,27,29)(H,31,32)/t16-,18-,19-,20-,21+/m0/s1
InChIKeyRMHIPIPWRGRHJG-RKFFNLMFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC[C@H](C)[C@@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OCc1ccccc1)O)C(=O)O
CACTVS 3.385CC[CH](C)[CH]([CH](O)C(=O)N[CH](C(C)C)C(=O)N[CH](C(C)C)C(=O)OCc1ccccc1)C(O)=O
OpenEye OEToolkits 2.0.6CCC(C)C(C(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)OCc1ccccc1)O)C(=O)O
CACTVS 3.385CC[C@H](C)[C@@H]([C@@H](O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OCc1ccccc1)C(O)=O
FormulaC25 H38 N2 O7
Name(2~{S},3~{S})-3-methyl-2-[(1~{R})-2-[[(2~{S})-3-methyl-1-[[(2~{S})-3-methyl-1-oxidanylidene-1-phenylmethoxy-butan-2-yl] amino]-1-oxidanylidene-butan-2-yl]amino]-1-oxidanyl-2-oxidanylidene-ethyl]pentanoic acid;
Cystargolide B Derivative
ChEMBL
DrugBank
ZINC
PDB chain6g8n Chain N Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6g8n Design, synthesis, and evaluation of cystargolide-based beta-lactones as potent proteasome inhibitors.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		T1 T20 T21 K33 S46 G47
Binding residue
(residue number reindexed from 1)		T1 T20 T21 K33 S46 G47
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.84,IC50=1.430uM
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
View graph for
Cellular Component
External links
PDB RCSB:6g8n, PDBe:6g8n, PDBj:6g8n
PDBsum6g8n
PubMed30165344
UniProtP38624|PSB1_YEAST Proteasome subunit beta type-1 (Gene Name=PRE3)

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