Structure of PDB 5xgx Chain B Binding Site BS03

Receptor Information
>5xgx Chain B (length=381) Species: 167879 (Colwellia psychrerythraea 34H) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TMLILLCNVNIYAPNPLGIKDVLIAGNKIAAIYDHGQGEITIPKQWPVKV
INFDGAILTPGFIDSHAHITGGGGQAGFATQVPPVGLTEFTHAGVTTVVG
LLGTDDTTRSTENLLSRVYGLREEGLSAYCWTGGYHFPLTTITGSAKSDI
AFLEPVIGIGEFAISDHRSSQPTFEEVIRLASETHVAGLITGKAGVIHFH
LGDGERRLELIERAIRETELPARVFNPTHVNRNKPLFEDSCKLLSKGCHI
DLTAFPAGTAQPGWEACDAIEMAVERQLPLEQITLSSDGGGCLPCMDFGR
ASTLGETLVATLNKGLSLETVLPMLTSNVANILRFKNKGQIAVGFDADLL
VMNEKYEITDVMAQGVWHKQNNQTMIKGTFE
Ligand information
Ligand IDDAS
InChIInChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
InChIKeyCKLJMWTZIZZHCS-UWTATZPHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C(C(=O)O)N)C(=O)O
CACTVS 3.341N[CH](CC(O)=O)C(O)=O
CACTVS 3.341N[C@H](CC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C([C@H](C(=O)O)N)C(=O)O
ACDLabs 10.04O=C(O)CC(N)C(=O)O
FormulaC4 H7 N O4
NameD-ASPARTIC ACID
ChEMBLCHEMBL29757
DrugBankDB02655
ZINCZINC000000895218
PDB chain5xgx Chain B Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xgx Crystal structure and functional characterization of an isoaspartyl dipeptidase (CpsIadA) from Colwellia psychrerythraea strain 34H.
Resolution2.33 Å
Binding residue
(original residue number in PDB)		H73 G77 Q80 T109 Y140 R173 C297 P299
Binding residue
(residue number reindexed from 1)		H68 G72 Q75 T104 Y135 R168 C292 P294
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H71 H73 E166 H205 H234 D293
Catalytic site (residue number reindexed from 1) H66 H68 E161 H200 H229 D288
Enzyme Commision number 3.4.19.-
Gene Ontology
Molecular Function
GO:0008237 metallopeptidase activity
GO:0008798 beta-aspartyl-peptidase activity
GO:0016787 hydrolase activity
GO:0016810 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5xgx, PDBe:5xgx, PDBj:5xgx
PDBsum5xgx
PubMed28723955
UniProtQ484B6

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