Structure of PDB 6htd Chain I Binding Site BS01

Receptor Information
>6htd Chain I (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 IDGQH
InChIInChI=1S/C30H43N7O5S/c1-20(2)16-26(35-30(40)27(36-37-32)18-22-8-6-5-7-9-22)29(39)33-21(3)28(38)34-25(14-15-43(4,41)42)17-23-10-12-24(19-31)13-11-23/h5-13,20-21,25-27H,14-19,31H2,1-4H3,(H,33,39)(H,34,38)(H,35,40)/t21-,25+,26-,27-/m0/s1
InChIKeyYICZFGYCCYPNLS-BECWTDFISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H](C(=O)N[C@H](CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-]
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](C)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)N=[N+]=[N-])C(=O)N[CH](C)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)NC(C)C(=O)NC(CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)C(Cc2ccccc2)N=[N+]=[N-]
FormulaC30 H43 N7 O5 S
Name(2~{S})-~{N}-[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide
ChEMBL
DrugBank
ZINC
PDB chain6htd Chain H Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6htd Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		D124 L125
Binding residue
(residue number reindexed from 1)		D124 L125
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.00,IC50=10nM
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:6htd, PDBe:6htd, PDBj:6htd
PDBsum6htd
PubMed30657666
UniProtP25451|PSB3_YEAST Proteasome subunit beta type-3 (Gene Name=PUP3)

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