Structure of PDB 4nnw Chain V Binding Site BS01

Receptor Information
>4nnw Chain V (length=222) 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
KSYKFPRGTTAVLKESIVNICD
Ligand information
Ligand ID2MK
InChIInChI=1S/C27H45N3O6/c1-17(2)12-21(24(32)15-31)28-25(33)22(13-18(3)4)29-26(34)23(14-19(5)6)30-27(35)36-16-20-10-8-7-9-11-20/h7-11,17-19,21-24,31-32H,12-16H2,1-6H3,(H,28,33)(H,29,34)(H,30,35)/t21-,22-,23-,24-/m0/s1
InChIKeyDMNAPEOZULMGEQ-ZJZGAYNASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)CO
OpenEye OEToolkits 1.7.6CC(C)CC(C(CO)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
OpenEye OEToolkits 1.7.6CC(C)C[C@@H]([C@H](CO)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@@H](O)CO
ACDLabs 12.01O=C(NC(CC(C)C)C(O)CO)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C
FormulaC27 H45 N3 O6
NameN-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R,3S)-1,2-dihydroxy-5-methylhexan-3-yl]-L-leucinamide;
PHQ-Leu-Leu-Leu-ketoaldehyde, bound form
ChEMBL
DrugBank
ZINCZINC000098208210
PDB chain4nnw Chain V Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nnw Systematic Comparison of Peptidic Proteasome Inhibitors Highlights the alpha-Ketoamide Electrophile as an Auspicious Reversible Lead Motif.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		T1 S20 T21 G47 A49
Binding residue
(residue number reindexed from 1)		T1 S20 T21 G47 A49
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:4nnw, PDBe:4nnw, PDBj:4nnw
PDBsum4nnw
PubMed24403024
UniProtP25043|PSB2_YEAST Proteasome subunit beta type-2 (Gene Name=PUP1)

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