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Receptor Information

>3okj Chain Z (length=221) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QFNPYGDNGGTILGIAGEDFAVLAGDTRNITDYSINSRYEPKVFDCGDNI
VMSANGFAADGDALVKRFKNSVKWYHFDHNDKKLSINSAARNIQHLLYGK
RFFPYYVHTIIAGLDEDGKGAVYSFDPVGSYEREQCRAGGAAASLIMPFL
DQVNFKNQYEPGTNGKVKKPLKYLSVEEVIKLVRDSFTSATERHIQVGDG
LEILIVTKDGVRKEFYELKRD

Ligand ID

EP9

InChI

InChI=1S/C30H41N3O7/c1-19(2)14-25(28(37)31-24(27(36)17-34)16-21-10-12-23(35)13-11-21)32-29(38)26(15-20(3)4)33-30(39)40-18-22-8-6-5-7-9-22/h5-13,17,19-20,24-27,35-36H,14-16,18H2,1-4H3,(H,31,37)(H,32,38)(H,33,39)/t24-,25-,26-,27+/m0/s1

InChIKey

PAKIBQXHXYRZNI-YIPNQBBMSA-N

SMILES

Software	SMILES
CACTVS 3.370	CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC(C)C)C(=O)N[CH](Cc2ccc(O)cc2)[CH](O)C=O
ACDLabs 12.01	O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(Cc2ccc(O)cc2)C(O)C=O)CC(C)C)CC(C)C
CACTVS 3.370	CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)[C@H](O)C=O
OpenEye OEToolkits 1.7.2	CC(C)CC(C(=O)NC(Cc1ccc(cc1)O)C(C=O)O)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2
OpenEye OEToolkits 1.7.2	CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)[C@@H](C=O)O)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2

Formula

C30 H41 N3 O7

Name

N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-L-leucinamide;
Z-Leu-Leu-TyrCOCHO, hemiketal form

PDB chain

3okj Chain Y Residue 300 [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	3okj Elucidation of the alpha-keto-aldehyde binding mechanism: a lead structure motif for proteasome inhibition
Resolution	2.7 Å
Binding residue (original residue number in PDB)	D114 S118
Binding residue (residue number reindexed from 1)	D126 S130
Annotation score	1

Enzyme Commision number

3.4.25.1: proteasome endopeptidase complex.

	Molecular Function
GO:0003674	molecular_function
GO:0005515	protein binding

	Biological Process
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

PDB	RCSB:3okj, PDBe:3okj, PDBj:3okj
PDBsum	3okj
PubMed	21154547
UniProt	P23724\|PSB6_YEAST Proteasome subunit beta type-6 (Gene Name=PRE7)

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Structure of PDB 3okj Chain Z Binding Site BS01