Structure of PDB 6hwb Chain L Binding Site BS01

Receptor Information
>6hwb Chain L (length=222) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFNPYGDNGGTILGIAGEDFAVLAGDTRNITDYSINSRYEPKVFDCGDNI
VMSANGFAADGDALVKRFKNSVKWYHFDHNDKKLSINSAARNIQHLLYGK
RFFPYYVHTIIAGLDEDGKGAVYSFDPVGSYEREQCRAGGAAASLIMPFL
DNQVNFKNQYEPGTNGKVKKPLKYLSVEEVIKLVRDSFTSATERHIQVGD
GLEILIVTKDGVRKEFYELKRD
Ligand information
Ligand IDGWT
InChIInChI=1S/C37H60N4O7/c1-25(38-33(42)24-41-18-20-48-21-19-41)35(44)40-32(23-27-12-16-30(47-4)17-13-27)36(45)39-31(34(43)37(2,3)46)22-26-10-14-29(15-11-26)28-8-6-5-7-9-28/h12-13,16-17,25-26,28-29,31-32,34,43,46H,5-11,14-15,18-24H2,1-4H3,(H,38,42)(H,39,45)(H,40,44)/p+1/t25-,26-,29-,31-,32-,34+/m0/s1
InChIKeyNFVZHPQTUYEZDK-NNJWJGHISA-O
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[C@@H](C[C@H]3CC[C@@H](CC3)C4CCCCC4)[C@@H](O)C(C)(C)O)cc1
OpenEye OEToolkits 2.0.6C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)N[C@@H](CC2CCC(CC2)C3CCCCC3)[C@H](C(C)(C)O)O)NC(=O)C[NH+]4CCOCC4
CACTVS 3.385COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[CH](C[CH]3CC[CH](CC3)C4CCCCC4)[CH](O)C(C)(C)O)cc1
OpenEye OEToolkits 2.0.6CC(C(=O)NC(Cc1ccc(cc1)OC)C(=O)NC(CC2CCC(CC2)C3CCCCC3)C(C(C)(C)O)O)NC(=O)C[NH+]4CCOCC4
FormulaC37 H61 N4 O7
Name(2~{S})-~{N}-[(2~{S},3~{R})-1-(4-cyclohexylcyclohexyl)-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ium-4-ylethanoylamino)propanoyl]amino]propanamide
ChEMBL
DrugBank
ZINC
PDB chain6hwb Chain K Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hwb Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		D126 Y131
Binding residue
(residue number reindexed from 1)		D126 Y131
Annotation score1
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: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:6hwb, PDBe:6hwb, PDBj:6hwb
PDBsum6hwb
PubMed30657666
UniProtP23724|PSB6_YEAST Proteasome subunit beta type-6 (Gene Name=PRE7)

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