Structure of PDB 5bou Chain V Binding Site BS02

Receptor Information
>5bou Chain V (length=226) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAA
DTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIV
AGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEE
AIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQ
KSYKFPRGTTAVLKESIVNICDIQEE
Ligand information
Ligand ID4UC
InChIInChI=1S/C26H23N3O5S/c1-3-34-20-12-8-18(9-13-20)25-16-23(22-6-4-5-7-24(22)28-25)26(31)27-19-10-14-21(15-11-19)35(32,33)29-17(2)30/h4-16H,3H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyCIXFCEPFGWODEZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1ccc(cc1)c2cc(C(=O)Nc3ccc(cc3)[S](=O)(=O)NC(C)=O)c4ccccc4n2
OpenEye OEToolkits 1.9.2CCOc1ccc(cc1)c2cc(c3ccccc3n2)C(=O)Nc4ccc(cc4)S(=O)(=O)NC(=O)C
ACDLabs 12.01c4(ccc(NC(c3c1ccccc1nc(c2ccc(OCC)cc2)c3)=O)cc4)S(=O)(=O)NC(=O)C
FormulaC26 H23 N3 O5 S
NameN-[4-(acetylsulfamoyl)phenyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide
ChEMBLCHEMBL566945
DrugBank
ZINCZINC000000995205
PDB chain5bou Chain V Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5bou Identification of a beta 1/ beta 2-Specific Sulfonamide Proteasome Ligand by Crystallographic Screening.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		T1 A46 G47 H114 G128 S129
Binding residue
(residue number reindexed from 1)		T1 A46 G47 H114 G128 S129
Annotation score1
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 S129 D166 S169
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:5bou, PDBe:5bou, PDBj:5bou
PDBsum5bou
PubMed26242779
UniProtP25043|PSB2_YEAST Proteasome subunit beta type-2 (Gene Name=PUP1)

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