Structure of PDB 6g8n Chain H Binding Site BS02

Receptor Information
>6g8n Chain H (length=226) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAA
DTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIV
AGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEE
AIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQ
KSYKFPRGTTAVLKESIVNICDIQEE
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)		H114 H116
Binding residue
(residue number reindexed from 1)		H114 H116
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:0004298 threonine-type endopeptidase activity
Biological Process
GO:0051603 proteolysis involved in protein catabolic process
Cellular Component
GO:0005839 proteasome core complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6g8n, PDBe:6g8n, PDBj:6g8n
PDBsum6g8n
PubMed30165344
UniProtP25043|PSB2_YEAST Proteasome subunit beta type-2 (Gene Name=PUP1)

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