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Receptor Information

>4qlt Chain K (length=212) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TTTLAFRFQGGIIVAVDSRATAGNWVASQTVKKVIEINPFLLGTMAGGAA
DCQFWETWLGSQCRLHELREKERISVAAASKILSNLVYQYKGAGLSMGTM
ICGYTRKEGPTIYYVDSDGTRLKGDIFCVGSGQTFAYGVLDSNYKWDLSV
EDALYLGKRSILAAAHRDAYSGGSVNLYHVTEDGWIYHGNHDVGELFWKV
KEEEGSFNNVIG

Ligand ID

39V

InChI

InChI=1S/C37H40N4O5/c1-22(21-42)34(43)32(17-25-11-5-4-6-12-25)40-37(46)33(19-27-20-38-31-16-10-9-15-29(27)31)41-35(44)24(3)39-36(45)30-18-26-13-7-8-14-28(26)23(30)2/h4-16,20,22,24,32-33,38,42H,17-19,21H2,1-3H3,(H,39,45)(H,40,46)(H,41,44)/t22-,24-,32+,33+/m1/s1

InChIKey

GCKVAOQLUKFJOV-BVZMXYCPSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1=C(Cc2c1cccc2)C(=O)NC(C)C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)NC(Cc5ccccc5)C(=O)C(C)CO
CACTVS 3.385	C[C@H](CO)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)C4=C(C)c5ccccc5C4
OpenEye OEToolkits 1.7.6	CC1=C(Cc2c1cccc2)C(=O)N[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)N[C@@H](Cc5ccccc5)C(=O)[C@H](C)CO
CACTVS 3.385	C[CH](CO)C(=O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](C)NC(=O)C4=C(C)c5ccccc5C4
ACDLabs 12.01	O=C(C(C)CO)C(NC(=O)C(NC(=O)C(NC(=O)C2=C(c1ccccc1C2)C)C)Cc4c3ccccc3nc4)Cc5ccccc5

Formula

C37 H40 N4 O5

Name

N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide

PDB chain

4qlt Chain K Residue 303 [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	4qlt Structure-based design of beta 1i or beta 5i specific inhibitors of human immunoproteasomes
Resolution	2.8 Å
Binding residue (original residue number in PDB)	T1 A20 T21 V31 K33 G47 A49 S96 Y170
Binding residue (residue number reindexed from 1)	T1 A20 T21 V31 K33 G47 A49 S96 Y170
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=8.60,IC50=2.5nM

Catalytic site (original residue number in PDB)	T1 D17 R19 K33 G47 S131 D168 S171
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:4qlt, PDBe:4qlt, PDBj:4qlt
PDBsum	4qlt
PubMed	25006746
UniProt	P30656\|PSB5_YEAST Proteasome subunit beta type-5 (Gene Name=PRE2)

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Structure of PDB 4qlt Chain K Binding Site BS02