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Receptor Information

>3mg4 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

LXT

InChI

InChI=1S/C38H44N4O3/c1-28-17-19-32(20-18-28)27-40-37(44)34(25-22-30-13-7-3-8-14-30)42-38(45)35(26-23-31-15-9-4-10-16-31)41-36(43)33(39)24-21-29-11-5-2-6-12-29/h2-20,33-35H,21-27,39H2,1H3,(H,40,44)(H,41,43)(H,42,45)/t33-,34-,35-/m0/s1

InChIKey

GHNMGCXFOUDURA-IMKBVMFZSA-N

SMILES

Software	SMILES
CACTVS 3.370	Cc1ccc(CNC(=O)[CH](CCc2ccccc2)NC(=O)[CH](CCc3ccccc3)NC(=O)[CH](N)CCc4ccccc4)cc1
OpenEye OEToolkits 1.7.0	Cc1ccc(cc1)CNC(=O)C(CCc2ccccc2)NC(=O)C(CCc3ccccc3)NC(=O)C(CCc4ccccc4)N
OpenEye OEToolkits 1.7.0	Cc1ccc(cc1)CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCc3ccccc3)NC(=O)[C@H](CCc4ccccc4)N
CACTVS 3.370	Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCc3ccccc3)NC(=O)[C@@H](N)CCc4ccccc4)cc1
ACDLabs 12.01	O=C(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C)CCc2ccccc2)CCc3ccccc3)C(N)CCc4ccccc4

Formula

C38 H44 N4 O3

Name

(2S)-2-amino-N-[(1S)-1-({(1S)-1-[(4-methylbenzyl)carbamoyl]-3-phenylpropyl}carbamoyl)-3-phenylpropyl]-4-phenylbutanamide

PDB chain

3mg4 Chain K Residue 213 [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	3mg4 Characterization of a new series of non-covalent proteasome inhibitors with exquisite potency and selectivity for the 20S beta5-subunit.
Resolution	3.11 Å
Binding residue (original residue number in PDB)	A20 T21 V31 M45 G47 G48 A49
Binding residue (residue number reindexed from 1)	A20 T21 V31 M45 G47 G48 A49
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=9.30,Ki=0.50nM

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:3mg4, PDBe:3mg4, PDBj:3mg4
PDBsum	3mg4
PubMed	20632995
UniProt	P30656\|PSB5_YEAST Proteasome subunit beta type-5 (Gene Name=PRE2)

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Structure of PDB 3mg4 Chain K Binding Site BS02