Structure of PDB 3shj Chain L Binding Site BS01

Receptor Information
>3shj Chain L (length=222) Species: 559292 (Saccharomyces cerevisiae S288C) [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 IDH10
InChIInChI=1S/C21H26N2O3/c1-14(23(25)20(22)24)5-6-15-3-2-4-19(10-15)26-21-11-16-7-17(12-21)9-18(8-16)13-21/h2-4,10,14,16-18,25H,7-9,11-13H2,1H3,(H2,22,24)/t14-,16-,17+,18-,21-/m1/s1
InChIKeyPFKKAYHOZBGYNL-YUZRNDJPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2C[C@H](C#Cc1cccc(c1)OC23CC4CC(C2)CC(C4)C3)N(C(=O)N)O
OpenEye OEToolkits 1.7.2CC(C#Cc1cccc(c1)OC23CC4CC(C2)CC(C4)C3)N(C(=O)N)O
CACTVS 3.370C[CH](C#Cc1cccc(OC23CC4CC(CC(C4)C2)C3)c1)N(O)C(N)=O
CACTVS 3.370C[C@H](C#Cc1cccc(OC23CC4CC(CC(C4)C2)C3)c1)N(O)C(N)=O
ACDLabs 12.01O=C(N)N(O)C(C#Cc4cc(OC12CC3CC(C1)CC(C2)C3)ccc4)C
FormulaC21 H26 N2 O3
Name1-hydroxy-1-[(2R)-4-{3-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yloxy]phenyl}but-3-yn-2-yl]urea
ChEMBL
DrugBank
ZINC
PDB chain3shj Chain K Residue 2I [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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PDB3shj Hydroxyureas as noncovalent proteasome inhibitors.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		S112 F113 S118 E122 R125
Binding residue
(residue number reindexed from 1)		S124 F125 S130 E134 R137
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.47,Ki=34nM
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:3shj, PDBe:3shj, PDBj:3shj
PDBsum3shj
PubMed22105886
UniProtP23724|PSB6_YEAST Proteasome subunit beta type-6 (Gene Name=PRE7)

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