Structure of PDB 6hvv Chain W Binding Site BS01

Receptor Information
>6hvv Chain W (length=204) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDPSSINGGIVVAMTGKDCVAIACDLRLGSQSLGVSNKFEKIFHYGHVFL
GITGLATDVTTLNEMFRYKTNLYKLKEERAIEPETFTQLVSSSLYERRFG
PYFVGPVVAGINSKSGKPFIAGFDLIGCIDEAKDFIVSGTASDQLFGMCE
SLYEPNLEPEDLFETISQALLNAADRDALSGWGAVVYIIKKDEVVKRYLK
MRQD
Ligand information
Ligand IDGT8
InChIInChI=1S/C32H52N4O7/c1-22(33-28(37)21-36-16-18-43-19-17-36)30(39)35-27(20-24-10-13-25(42-4)14-11-24)31(40)34-26(29(38)32(2,3)41)15-12-23-8-6-5-7-9-23/h10-11,13-14,22-23,26-27,29,38,41H,5-9,12,15-21H2,1-4H3,(H,33,37)(H,34,40)(H,35,39)/t22-,26-,27-,29+/m0/s1
InChIKeyNHSACZPZCKLMNP-WDDJKNHOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C(=O)NC(Cc1ccc(cc1)OC)C(=O)NC(CCC2CCCCC2)C(C(C)(C)O)O)NC(=O)CN3CCOCC3
OpenEye OEToolkits 2.0.6C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)N[C@@H](CCC2CCCCC2)[C@H](C(C)(C)O)O)NC(=O)CN3CCOCC3
CACTVS 3.385COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](CCC3CCCCC3)[CH](O)C(C)(C)O)cc1
CACTVS 3.385COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CCC3CCCCC3)[C@@H](O)C(C)(C)O)cc1
FormulaC32 H52 N4 O7
Name(2~{S})-~{N}-[(3~{S},4~{R})-1-cyclohexyl-5-methyl-4,5-bis(oxidanyl)hexan-3-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
ChEMBL
DrugBank
ZINC
PDB chain6hvv 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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PDB6hvv 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)		D124 L125
Binding residue
(residue number reindexed from 1)		D124 L125
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.25.1: proteasome endopeptidase complex.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0061133 endopeptidase activator activity
Biological Process
GO:0010499 proteasomal ubiquitin-independent protein catabolic process
GO:0043161 proteasome-mediated ubiquitin-dependent protein catabolic process
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6hvv, PDBe:6hvv, PDBj:6hvv
PDBsum6hvv
PubMed30657666
UniProtP25451|PSB3_YEAST Proteasome subunit beta type-3 (Gene Name=PUP3)

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