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Receptor Information

>4qls 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

37Y

InChI

InChI=1S/C31H48N4O7/c1-21(20-36)29(38)26(17-23-7-5-4-6-8-23)33-31(40)27(18-24-9-11-25(41-3)12-10-24)34-30(39)22(2)32-28(37)19-35-13-15-42-16-14-35/h9-12,21-23,26-27,36H,4-8,13-20H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t21-,22-,26+,27+/m1/s1

InChIKey

CTVSVADXPCPAKI-SZUBIPLGSA-N

SMILES

Software	SMILES
CACTVS 3.385	COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)C(=O)[C@H](C)CO)cc1
OpenEye OEToolkits 1.7.6	C[C@H](CO)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2ccc(cc2)OC)NC(=O)[C@@H](C)NC(=O)CN3CCOCC3
CACTVS 3.385	COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](CC3CCCCC3)C(=O)[CH](C)CO)cc1
ACDLabs 12.01	O=C(NC(C(=O)NC(C(=O)NC(C(=O)C(C)CO)CC1CCCCC1)Cc2ccc(OC)cc2)C)CN3CCOCC3
OpenEye OEToolkits 1.7.6	CC(CO)C(=O)C(CC1CCCCC1)NC(=O)C(Cc2ccc(cc2)OC)NC(=O)C(C)NC(=O)CN3CCOCC3

Formula

C31 H48 N4 O7

Name

N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyrosinamide

PDB chain

4qls 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	4qls 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 G47 A49 S131 Y170
Binding residue (residue number reindexed from 1)	T1 A20 T21 V31 G47 A49 S131 Y170
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=7.44,IC50=36nM

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:4qls, PDBe:4qls, PDBj:4qls
PDBsum	4qls
PubMed	25006746
UniProt	P30656\|PSB5_YEAST Proteasome subunit beta type-5 (Gene Name=PRE2)

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Structure of PDB 4qls Chain K Binding Site BS02