Structure of PDB 3mg7 Chain L Binding Site BS01

Receptor Information
>3mg7 Chain L (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 IDL2T
InChIInChI=1S/C36H39N3O5/c1-25-11-9-10-16-30(25)23-37-35(42)32(22-17-27-12-5-3-6-13-27)38-36(43)33(26(2)40)39-34(41)29-18-20-31(21-19-29)44-24-28-14-7-4-8-15-28/h3-16,18-21,26,32-33,40H,17,22-24H2,1-2H3,(H,37,42)(H,38,43)(H,39,41)/t26-,32+,33+/m1/s1
InChIKeyPXUPYVNAOYVXDS-DJDPXSJISA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[C@@H](O)[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc4ccccc4C
OpenEye OEToolkits 1.7.0Cc1ccccc1CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)c3ccc(cc3)OCc4ccccc4
CACTVS 3.370C[CH](O)[CH](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[CH](CCc3ccccc3)C(=O)NCc4ccccc4C
OpenEye OEToolkits 1.7.0Cc1ccccc1CNC(=O)C(CCc2ccccc2)NC(=O)C(C(C)O)NC(=O)c3ccc(cc3)OCc4ccccc4
ACDLabs 12.01O=C(NCc1ccccc1C)C(NC(=O)C(NC(=O)c3ccc(OCc2ccccc2)cc3)C(O)C)CCc4ccccc4
FormulaC36 H39 N3 O5
Name4-(benzyloxy)-N-[(1S,2R)-2-hydroxy-1-({(1S)-1-[(2-methylbenzyl)carbamoyl]-3-phenylpropyl}carbamoyl)propyl]benzamide
ChEMBL
DrugBank
ZINCZINC000066156916
PDB chain3mg7 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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PDB3mg7 Characterization of a new series of non-covalent proteasome inhibitors with exquisite potency and selectivity for the 20S beta5-subunit.
Resolution2.78 Å
Binding residue
(original residue number in PDB)		Y-5 P94 Y96 D114 P115
Binding residue
(residue number reindexed from 1)		Y5 P104 Y106 D126 P127
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.89,IC50=13nM
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
View graph for
Cellular Component
External links
PDB RCSB:3mg7, PDBe:3mg7, PDBj:3mg7
PDBsum3mg7
PubMed20632995
UniProtP23724|PSB6_YEAST Proteasome subunit beta type-6 (Gene Name=PRE7)

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