Structure of PDB 5ahj Chain Z Binding Site BS01

Receptor Information
>5ahj 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 ID7IM
InChIInChI=1S/C29H46N4O10/c1-15(2)13-20(22(37)11-12-34)30-27(40)23(17(4)35)33-28(41)24(18(5)36)32-26(39)16(3)25(38)31-21(29(42)43)14-19-9-7-6-8-10-19/h6-10,15-18,20-24,34-37H,11-14H2,1-5H3,(H,30,40)(H,31,38)(H,32,39)(H,33,41)(H,42,43)/t16-,17+,18-,20+,21+,22+,23+,24+/m1/s1
InChIKeyAENNWPPXJYCTJY-JYDWQXCDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CC(C(CCO)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(C)C(=O)NC(Cc1ccccc1)C(=O)O
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CC(C)C)[C@H](CCO)O)NC(=O)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)O
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](C)C(=O)N[CH](Cc1ccccc1)C(O)=O)[CH](C)O)[CH](C)O)[CH](O)CCO
ACDLabs 12.01O=C(NC(CC(C)C)C(O)CCO)C(NC(=O)C(NC(=O)C(C(=O)NC(C(=O)O)Cc1ccccc1)C)C(O)C)C(O)C
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)[C@@H](C)O)[C@H](C)O)[C@@H](O)CCO
FormulaC29 H46 N4 O10
NameN-[(2S)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-2-methyl-3-oxopropanoyl]-L-threonyl-N-[(3S,4S)-1,3-dihydroxy-6-methylheptan-4-yl]-L-allothreoninamide;
Macyranone-A
ChEMBL
DrugBank
ZINCZINC000263620231
PDB chain5ahj Chain Y Residue 1215 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5ahj Macyranones: Structure, Biosynthesis, and Binding Mode of an Unprecedented Epoxyketone that Targets the 20S Proteasome.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		H108 P127
Binding residue
(residue number reindexed from 1)		H108 P127
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.23,IC50=5.9nM
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:5ahj, PDBe:5ahj, PDBj:5ahj
PDBsum5ahj
PubMed26050527
UniProtP23724|PSB6_YEAST Proteasome subunit beta type-6 (Gene Name=PRE7)

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