Structure of PDB 6hv7 Chain Z Binding Site BS01

Receptor Information
>6hv7 Chain Z (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 IDGQQ
InChIInChI=1S/C29H44N6O5S/c1-19(2)14-24(34-28(37)25(15-20(3)4)35-29(38)26-18-31-11-12-32-26)27(36)33-23(10-13-41(5,39)40)16-21-6-8-22(17-30)9-7-21/h6-9,11-12,18-20,23-25H,10,13-17,30H2,1-5H3,(H,33,36)(H,34,37)(H,35,38)/t23-,24+,25+/m1/s1
InChIKeyCOXIIRGPLZWLTL-DSITVLBTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)c2cnccn2
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)c2cnccn2
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)c1cnccn1)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
FormulaC29 H44 N6 O5 S
Name~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]pyrazine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6hv7 Chain Y Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6hv7 Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		D126 P127
Binding residue
(residue number reindexed from 1)		D126 P127
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.19,IC50=6500nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6hv7, PDBe:6hv7, PDBj:6hv7
PDBsum6hv7
PubMed30657666
UniProtP23724|PSB6_YEAST Proteasome subunit beta type-6 (Gene Name=PRE7)

[Back to BioLiP]