Structure of PDB 6hvy Chain H Binding Site BS02

Receptor Information
>6hvy 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 IDGW2
InChIInChI=1S/C35H56N4O7/c1-23(22-40)33(42)30(20-27-9-6-8-26-7-4-5-10-29(26)27)37-35(44)31(19-25-11-13-28(45-3)14-12-25)38-34(43)24(2)36-32(41)21-39-15-17-46-18-16-39/h11-14,23-24,26-27,29-31,33,40,42H,4-10,15-22H2,1-3H3,(H,36,41)(H,37,44)(H,38,43)/t23-,24+,26+,27+,29-,30+,31+,33+/m1/s1
InChIKeyUCGLTFMSOJQUDT-YLXJCCLLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@@H]3CCC[C@@H]4CCCC[C@@H]34)[C@@H](O)[C@H](C)CO)cc1
OpenEye OEToolkits 2.0.6CC(CO)C(C(CC1CCCC2C1CCCC2)NC(=O)C(Cc3ccc(cc3)OC)NC(=O)C(C)NC(=O)CN4CCOCC4)O
OpenEye OEToolkits 2.0.6C[C@H](CO)[C@@H]([C@H](C[C@@H]1CCC[C@H]2[C@H]1CCCC2)NC(=O)[C@H](Cc3ccc(cc3)OC)NC(=O)[C@H](C)NC(=O)CN4CCOCC4)O
CACTVS 3.385COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](C[CH]3CCC[CH]4CCCC[CH]34)[CH](O)[CH](C)CO)cc1
FormulaC35 H56 N4 O7
Name
ChEMBL
DrugBank
ZINC
PDB chain6hvy Chain H Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hvy Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		T1 S20 T21 C31 K33 H35 G45 A46 G47 T48 A49
Binding residue
(residue number reindexed from 1)		T1 S20 T21 C31 K33 H35 G45 A46 G47 T48 A49
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:6hvy, PDBe:6hvy, PDBj:6hvy
PDBsum6hvy
PubMed30657666
UniProtP25043|PSB2_YEAST Proteasome subunit beta type-2 (Gene Name=PUP1)

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