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Receptor Information

>3okj Chain K (length=212) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TTTLAFRFQGGIIVAVDSRATAGNWVASQTVKKVIEINPFLLGTMAGGAA
DCQFWETWLGSQCRLHELREKERISVAAASKILSNLVYQYKGAGLSMGTM
ICGYTRKEGPTIYYVDSDGTRLKGDIFCVGSGQTFAYGVLDSNYKWDLSV
EDALYLGKRSILAAAHRDAYSGGSVNLYHVTEDGWIYHGNHDVGELFWKV
KEEEGSFNNVIG

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 K 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)	T1 T21 A22 G23 V31 K33 G47 A49
Binding residue (residue number reindexed from 1)	T1 T21 A22 G23 V31 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 S131 D168 S171
Enzyme Commision number	3.4.25.1: proteasome endopeptidase complex.

	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

PDB	RCSB:3okj, PDBe:3okj, PDBj:3okj
PDBsum	3okj
PubMed	21154547
UniProt	P30656\|PSB5_YEAST Proteasome subunit beta type-5 (Gene Name=PRE2)

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Structure of PDB 3okj Chain K Binding Site BS01