Structure of PDB 3mg8 Chain K Binding Site BS02

Receptor Information
>3mg8 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 information
Ligand IDL3T
InChIInChI=1S/C35H40N6O5/c1-22-9-5-6-10-24(22)19-38-32(44)28(17-23-13-15-36-16-14-23)40-33(45)29(18-30(42)39-21-35(2,3)4)41-34(46)31(43)26-20-37-27-12-8-7-11-25(26)27/h5-16,20,28-29,37H,17-19,21H2,1-4H3,(H,38,44)(H,39,42)(H,40,45)(H,41,46)/t28-,29-/m0/s1
InChIKeyGXQREPYVKBZJGC-VMPREFPWSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ccccc1CNC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)C(=O)c3c[nH]c4ccccc34
CACTVS 3.370Cc1ccccc1CNC(=O)[CH](Cc2ccncc2)NC(=O)[CH](CC(=O)NCC(C)(C)C)NC(=O)C(=O)c3c[nH]c4ccccc34
ACDLabs 12.01O=C(NCc1ccccc1C)C(NC(=O)C(NC(=O)C(=O)c3c2ccccc2nc3)CC(=O)NCC(C)(C)C)Cc4ccncc4
OpenEye OEToolkits 1.7.0Cc1ccccc1CNC(=O)C(Cc2ccncc2)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)C(=O)c3c[nH]c4c3cccc4
OpenEye OEToolkits 1.7.0Cc1ccccc1CNC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)C(=O)c3c[nH]c4c3cccc4
FormulaC35 H40 N6 O5
NameN-(2,2-dimethylpropyl)-N~2~-[1H-indol-3-yl(oxo)acetyl]-L-asparaginyl-N-(2-methylbenzyl)-3-pyridin-4-yl-L-alaninamide
ChEMBL
DrugBank
ZINCZINC000066157005
PDB chain3mg8 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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PDB3mg8 Characterization of a new series of non-covalent proteasome inhibitors with exquisite potency and selectivity for the 20S beta5-subunit.
Resolution2.59 Å
Binding residue
(original residue number in PDB)		A20 T21 V31 K33 M45 A46 G47 A49
Binding residue
(residue number reindexed from 1)		A20 T21 V31 K33 M45 A46 G47 A49
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.92,IC50=1.2nM
Enzymatic activity
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.
Gene Ontology
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

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3mg8, PDBe:3mg8, PDBj:3mg8
PDBsum3mg8
PubMed20632995
UniProtP30656|PSB5_YEAST Proteasome subunit beta type-5 (Gene Name=PRE2)

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