Structure of PDB 4z1l Chain H Binding Site BS01

Receptor Information
>4z1l 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 ID4KF
InChIInChI=1S/C17H25NO6/c1-5-10(2)14(17(21)22)15(19)16(20)18-9-11-6-12(23-3)8-13(7-11)24-4/h6-8,10,14-15,19H,5,9H2,1-4H3,(H,18,20)(H,21,22)/t10-,14-,15+/m0/s1
InChIKeyJPJPTFSEVLSNJM-NZVBXONLSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1c(OC)cc(cc1CNC(C(C(C(=O)O)C(CC)C)O)=O)OC
OpenEye OEToolkits 1.9.2CC[C@H](C)[C@@H]([C@H](C(=O)NCc1cc(cc(c1)OC)OC)O)C(=O)O
CACTVS 3.385CC[CH](C)[CH]([CH](O)C(=O)NCc1cc(OC)cc(OC)c1)C(O)=O
OpenEye OEToolkits 1.9.2CCC(C)C(C(C(=O)NCc1cc(cc(c1)OC)OC)O)C(=O)O
CACTVS 3.385CC[C@H](C)[C@@H]([C@@H](O)C(=O)NCc1cc(OC)cc(OC)c1)C(O)=O
FormulaC17 H25 N O6
Name(2S,3S)-2-{(1R)-2-[(3,5-dimethoxybenzyl)amino]-1-hydroxy-2-oxoethyl}-3-methylpentanoic acid
ChEMBL
DrugBank
ZINCZINC000230507362
PDB chain4z1l Chain H Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4z1l A Minimal beta-Lactone Fragment for Selective beta 5c or beta 5i Proteasome Inhibitors.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		T1 A46 G47 A49 S129
Binding residue
(residue number reindexed from 1)		T1 A46 G47 A49 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: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:4z1l, PDBe:4z1l, PDBj:4z1l
PDBsum4z1l
PubMed25973989
UniProtP25043|PSB2_YEAST Proteasome subunit beta type-2 (Gene Name=PUP1)

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