Structure of PDB 4r18 Chain K Binding Site BS01

Receptor Information
>4r18 Chain K (length=211) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTLAFRFQGGIIVAVDSRATAGNWVASQTVKKVIEINPFLLGTMAGGAAD
CQFWETWLGSQCRLHELREKERISVAAASKILSNLVYQYKGAGLSMGTMI
CGYTRKEGPTIYYVDSDGTRLKGDIFCVGSGQTFAYGVLDSNYKWDLSVE
DALYLGKRSILAAAHRDAYSGGSVNLYHVTEDGWIYHGNHDVGELFWKVK
EEEGSFNNVIG
Ligand information
Ligand IDABA
InChIInChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
InChIKeyQWCKQJZIFLGMSD-VKHMYHEASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC(C(=O)O)N
OpenEye OEToolkits 1.7.6CC[C@@H](C(=O)O)N
CACTVS 3.385CC[C@H](N)C(O)=O
CACTVS 3.385CC[CH](N)C(O)=O
ACDLabs 12.01O=C(O)C(N)CC
FormulaC4 H9 N O2
NameALPHA-AMINOBUTYRIC ACID
ChEMBLCHEMBL1230782
DrugBank
ZINCZINC000000901351
PDB chain4r18 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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PDB4r18 Selective inhibition of the immunoproteasome by ligand-induced crosslinking of the active site.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		T2 D17 K33 G130 S131 Y170 S171
Binding residue
(residue number reindexed from 1)		T1 D16 K32 G129 S130 Y169 S170
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=7.68,IC50=21nM
Enzymatic activity
Catalytic site (original residue number in PDB) D17 R19 K33 G47 S131 D168 S171
Catalytic site (residue number reindexed from 1) D16 R18 K32 G46 S130 D167 S170
Enzyme Commision number 3.4.25.1: proteasome endopeptidase complex.
Gene Ontology
Molecular Function
GO:0004298 threonine-type endopeptidase activity
Biological Process
GO:0051603 proteolysis involved in protein catabolic process
Cellular Component
GO:0005839 proteasome core complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4r18, PDBe:4r18, PDBj:4r18
PDBsum4r18
PubMed25244435
UniProtP30656|PSB5_YEAST Proteasome subunit beta type-5 (Gene Name=PRE2)

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