Structure of PDB 4q1s Chain a Binding Site BS01

Receptor Information
>4q1s Chain a (length=233) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQQPIVTGTSVISMKYDNGVIIAADNLGSYGSLLRFNGVERLIPVGDNTV
VGISGDISDMQHIERLLKDLVTENAYDNPLADAEEALEPSYIFEYLATVM
YQRRSKMNPLWNAIIVAGVQSNGDQFLRYVNLLGVTYSSPTLATGFGAHM
ANPLLRKVVDRESDIPKTTVQVAEEAIVNAMRVLYYRDARSSRNFSLAII
DKNTGLTFKKNLQVENMKWDFAKDIKGYGTQKI
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 H Residue 301 [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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PDB4q1s Interactions of the natural product kendomycin and the 20S proteasome.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L154 K157 N179
Binding residue
(residue number reindexed from 1)		L154 K157 N179
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.17,IC50=67.9uM
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:0043248 proteasome assembly
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
GO:0034515 proteasome storage granule

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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
UniProtP30657|PSB7_YEAST Proteasome subunit beta type-7 (Gene Name=PRE4)

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