Structure of PDB 6gop Chain H Binding Site BS01

Receptor Information
>6gop Chain H (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 IDF6K
InChIInChI=1S/C16H24ClNO4/c1-15(22)12(8-5-9-17)14(21)18-16(15,10-19)13(20)11-6-3-2-4-7-11/h3,6,10-13,20,22H,2,4-5,7-9H2,1H3,(H,18,21)/t11-,12+,13+,15+,16-/m1/s1
InChIKeyXHBWODCKUDRKAV-VRUQUDLLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(C(C(=O)NC1(C=O)C(C2CCCC=C2)O)CCCCl)O
CACTVS 3.385C[C@]1(O)[C@@H](CCCCl)C(=O)N[C@]1(C=O)[C@@H](O)[C@H]2CCCC=C2
OpenEye OEToolkits 2.0.6C[C@@]1([C@H](C(=O)N[C@]1(C=O)[C@H]([C@H]2CCCC=C2)O)CCCCl)O
CACTVS 3.385C[C]1(O)[CH](CCCCl)C(=O)N[C]1(C=O)[CH](O)[CH]2CCCC=C2
FormulaC16 H24 Cl N O4
NameHomosalinosporamide A - bound form
ChEMBL
DrugBank
ZINC
PDB chain6gop Chain H Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gop (-)-Homosalinosporamide A and Its Mode of Proteasome Inhibition: An X-ray Crystallographic Study.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		T1 T21 K33 A46 G47 A49
Binding residue
(residue number reindexed from 1)		T1 T21 K33 A46 G47 A49
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.15,IC50=0.7nM
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:6gop, PDBe:6gop, PDBj:6gop
PDBsum6gop
PubMed30029468
UniProtP25043|PSB2_YEAST Proteasome subunit beta type-2 (Gene Name=PUP1)

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