Structure of PDB 3mg4 Chain Z Binding Site BS01

Receptor Information
>3mg4 Chain Z (length=222) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFNPYGDNGGTILGIAGEDFAVLAGDTRNITDYSINSRYEPKVFDCGDNI
VMSANGFAADGDALVKRFKNSVKWYHFDHNDKKLSINSAARNIQHLLYGK
RFFPYYVHTIIAGLDEDGKGAVYSFDPVGSYEREQCRAGGAAASLIMPFL
DNQVNFKNQYEPGTNGKVKKPLKYLSVEEVIKLVRDSFTSATERHIQVGD
GLEILIVTKDGVRKEFYELKRD
Ligand information
Ligand IDLXT
InChIInChI=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
InChIKeyGHNMGCXFOUDURA-IMKBVMFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ccc(CNC(=O)[CH](CCc2ccccc2)NC(=O)[CH](CCc3ccccc3)NC(=O)[CH](N)CCc4ccccc4)cc1
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)CNC(=O)C(CCc2ccccc2)NC(=O)C(CCc3ccccc3)NC(=O)C(CCc4ccccc4)N
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCc3ccccc3)NC(=O)[C@H](CCc4ccccc4)N
CACTVS 3.370Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCc3ccccc3)NC(=O)[C@@H](N)CCc4ccccc4)cc1
ACDLabs 12.01O=C(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C)CCc2ccccc2)CCc3ccccc3)C(N)CCc4ccccc4
FormulaC38 H44 N4 O3
Name(2S)-2-amino-N-[(1S)-1-({(1S)-1-[(4-methylbenzyl)carbamoyl]-3-phenylpropyl}carbamoyl)-3-phenylpropyl]-4-phenylbutanamide
ChEMBL
DrugBank
ZINCZINC000066157031
PDB chain3mg4 Chain Y Residue 212 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mg4 Characterization of a new series of non-covalent proteasome inhibitors with exquisite potency and selectivity for the 20S beta5-subunit.
Resolution3.11 Å
Binding residue
(original residue number in PDB)		S112 D114 P115
Binding residue
(residue number reindexed from 1)		S124 D126 P127
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.25.1: proteasome endopeptidase complex.
Gene Ontology
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3mg4, PDBe:3mg4, PDBj:3mg4
PDBsum3mg4
PubMed20632995
UniProtP23724|PSB6_YEAST Proteasome subunit beta type-6 (Gene Name=PRE7)

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