Structure of PDB 3shj Chain K Binding Site BS01

Receptor Information
>3shj Chain K (length=212) Species: 559292 (Saccharomyces cerevisiae S288C) [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 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)		T1 A20 T21 V31 M45 A49
Binding residue
(residue number reindexed from 1)		T1 A20 T21 V31 M45 A49
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.47,Ki=34nM
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
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Cellular Component
External links
PDB RCSB:3shj, PDBe:3shj, PDBj:3shj
PDBsum3shj
PubMed22105886
UniProtP30656|PSB5_YEAST Proteasome subunit beta type-5 (Gene Name=PRE2)

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