Structure of PDB 6huu Chain Z Binding Site BS01

Receptor Information
>6huu 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 IDGTW
InChIInChI=1S/C32H49N5O5S2/c1-21(2)16-27(37-32(40)29-20-34-22(3)43-29)31(39)36-28(18-23-8-6-5-7-9-23)30(38)35-26(14-15-44(4,41)42)17-24-10-12-25(19-33)13-11-24/h10-13,20-21,23,26-28H,5-9,14-19,33H2,1-4H3,(H,35,38)(H,36,39)(H,37,40)/t26-,27+,28+/m1/s1
InChIKeyZGJWOTGESBPCTA-PKTNWEFCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ncc(s1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CCS(=O)(=O)C)Cc3ccc(cc3)CN
CACTVS 3.385CC(C)C[C@H](NC(=O)c1sc(C)nc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CC[S](C)(=O)=O)Cc3ccc(CN)cc3
CACTVS 3.385CC(C)C[CH](NC(=O)c1sc(C)nc1)C(=O)N[CH](CC2CCCCC2)C(=O)N[CH](CC[S](C)(=O)=O)Cc3ccc(CN)cc3
OpenEye OEToolkits 2.0.6Cc1ncc(s1)C(=O)NC(CC(C)C)C(=O)NC(CC2CCCCC2)C(=O)NC(CCS(=O)(=O)C)Cc3ccc(cc3)CN
FormulaC32 H49 N5 O5 S2
Name
ChEMBL
DrugBank
ZINC
PDB chain6huu Chain Y Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6huu Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
Resolution2.8 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=7.46,IC50=35nM
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:6huu, PDBe:6huu, PDBj:6huu
PDBsum6huu
PubMed30657666
UniProtP23724|PSB6_YEAST Proteasome subunit beta type-6 (Gene Name=PRE7)

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