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Receptor Information

>4nnw 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 ID

2MK

InChI

InChI=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

InChIKey

DMNAPEOZULMGEQ-ZJZGAYNASA-N

SMILES

Software	SMILES
CACTVS 3.385	CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)CO
OpenEye OEToolkits 1.7.6	CC(C)CC(C(CO)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
OpenEye OEToolkits 1.7.6	CC(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 3.385	CC(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 12.01	O=C(NC(CC(C)C)C(O)CO)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C

Formula

C27 H45 N3 O6

Name

N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R,3S)-1,2-dihydroxy-5-methylhexan-3-yl]-L-leucinamide;
PHQ-Leu-Leu-Leu-ketoaldehyde, bound form

PDB chain

4nnw 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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Structure summary

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PDB	4nnw Systematic Comparison of Peptidic Proteasome Inhibitors Highlights the alpha-Ketoamide Electrophile as an Auspicious Reversible Lead Motif.
Resolution	2.6 Å
Binding residue (original residue number in PDB)	T1 T20 T21 T22 K33 G47 A49
Binding residue (residue number reindexed from 1)	T1 T20 T21 T22 K33 G47 A49
Annotation score	1

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.

	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

PDB	RCSB:4nnw, PDBe:4nnw, PDBj:4nnw
PDBsum	4nnw
PubMed	24403024
UniProt	P38624\|PSB1_YEAST Proteasome subunit beta type-1 (Gene Name=PRE3)

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Structure of PDB 4nnw Chain N Binding Site BS01