Structure of PDB 4q1s Chain V Binding Site BS01

Receptor Information
>4q1s Chain V (length=222) 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
KSYKFPRGTTAVLKESIVNICD
Ligand information
Ligand ID2YD
InChIInChI=1S/C29H44O6/c1-14-8-9-22-18(5)24(30)19(6)28(34-22)23-21-13-29(33,17(4)12-16(3)11-15(2)10-14)35-27(21)20(7)25(31)26(23)32/h10,14,16-19,21-22,24,28,30,32-33H,8-9,11-13H2,1-7H3/b15-10+/t14-,16+,17-,18-,19+,21+,22+,24-,28+,29+/m0/s1
InChIKeyYTIDBLWNOPLNOU-XOIIUOJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1CCC2C(C(C(C(O2)C3=C(C(=O)C(=C4C3CC(O4)(C(CC(CC(=C1)C)C)C)O)C)O)C)O)C
CACTVS 3.385C[C@H]1C[C@H](C)[C@@]2(O)C[C@H]3C(=C(C)C(=O)C(=C3[C@@H]4O[C@H](CC[C@H](C)\C=C(/C)C1)[C@H](C)[C@H](O)[C@H]4C)O)O2
ACDLabs 12.01O=C1C(=C2OC3(O)C(CC(CC(=CC(C)CCC4OC(C(=C1O)C2C3)C(C)C(O)C4C)C)C)C)C
OpenEye OEToolkits 1.7.6C[C@H]\1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C3=C(C(=O)C(=C4[C@@H]3C[C@@](O4)([C@H](C[C@@H](C/C(=C1)/C)C)C)O)C)O)C)O)C
CACTVS 3.385C[CH]1C[CH](C)[C]2(O)C[CH]3C(=C(C)C(=O)C(=C3[CH]4O[CH](CC[CH](C)C=C(C)C1)[CH](C)[CH](O)[CH]4C)O)O2
FormulaC29 H44 O6
Name(5R,6R,7S,8R,9R,12S,13E,16S,18S,19R,20aR)-4,7,19-trihydroxy-2,6,8,12,14,16,18-heptamethyl-6,7,8,9,10,11,12,15,16,17,18,19,20,20a-tetradecahydro-1,19:5,9-diepoxybenzo[18]annulen-3(5H)-one;
Kendomycin
ChEMBL
DrugBank
ZINCZINC000103524816
PDB chain4q1s 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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PDB4q1s Interactions of the natural product kendomycin and the 20S proteasome.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		V137 S140 H141 D157
Binding residue
(residue number reindexed from 1)		V137 S140 H141 D157
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:4q1s, PDBe:4q1s, PDBj:4q1s
PDBsum4q1s
PubMed25038530
UniProtP25043|PSB2_YEAST Proteasome subunit beta type-2 (Gene Name=PUP1)

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