Structure of PDB 3un8 Chain Y Binding Site BS01

Receptor Information
>3un8 Chain Y (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 ID049
InChIInChI=1S/C14H19NO3/c1-10(16)15-12(13(17)14(2)9-18-14)8-11-6-4-3-5-7-11/h3-7,12-13,17H,8-9H2,1-2H3,(H,15,16)/t12-,13+,14+/m0/s1
InChIKeyJMHXNXJFBFTKHQ-BFHYXJOUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)NC(Cc1ccccc1)C(C2(CO2)C)O
ACDLabs 12.01O=C(NC(C(O)C1(OC1)C)Cc2ccccc2)C
OpenEye OEToolkits 1.7.6CC(=O)N[C@@H](Cc1ccccc1)[C@H]([C@]2(CO2)C)O
CACTVS 3.370CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@]2(C)CO2
CACTVS 3.370CC(=O)N[CH](Cc1ccccc1)[CH](O)[C]2(C)CO2
FormulaC14 H19 N O3
Name2-(acetylamino)-4,5-anhydro-1,2-dideoxy-4-methyl-1-phenyl-D-xylitol
ChEMBL
DrugBank
ZINCZINC000095920946
PDB chain3un8 Chain Y Residue 213 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3un8 Immuno- and constitutive proteasome crystal structures reveal differences in substrate and inhibitor specificity.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		T1 R19 T21 M45 G47 A49 Y170
Binding residue
(residue number reindexed from 1)		T1 R19 T21 M45 G47 A49 Y170
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T1 D17 R19 K33 G47 S131 D168 S171
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:3un8, PDBe:3un8, PDBj:3un8
PDBsum3un8
PubMed22341445
UniProtP30656|PSB5_YEAST Proteasome subunit beta type-5 (Gene Name=PRE2)

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