Structure of PDB 1pok Chain B Binding Site BS03

Receptor Information
>1pok Chain B (length=374) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIDYTAAGFTLLQGAHLYAPEDRGICDVLVANGKIIAVASNIPSDIVPNC
TVVDLSGQILCPGFIDQHVHLIGGGGEAGPTTRTPEVALSRLTEAGVTSV
VGLLGTDSISRHPESLLAKTRALNEEGISAWMLTGAYHVPSRTITGSVEK
DVAIIDRVIGVKCAISDHRSAAPDVYHLANMAAESRVGGLLGGKPGVTVF
HMGDSKKALQPIYDLLENCDVPISKLLPTHVNRNVPLFEQALEFARKGGT
IDITSSIDEPVAPAEGIARAVQAGIPLARVTLSSDGNGSVAGFETLLETV
QVLVKDYDFSISDALRPLTSSVAGFLNLTGKGEILPGNDADLLVMTPELR
IEQVYARGKLMVKDGKACVKGTFE
Ligand information
Ligand IDASN
InChIInChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
InChIKeyDCXYFEDJOCDNAF-REOHCLBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.370N[C@@H](CC(N)=O)C(O)=O
ACDLabs 12.01O=C(N)CC(N)C(=O)O
CACTVS 3.370N[CH](CC(N)=O)C(O)=O
OpenEye OEToolkits 1.7.2C(C(C(=O)O)N)C(=O)N
OpenEye OEToolkits 1.7.2C([C@@H](C(=O)O)N)C(=O)N
FormulaC4 H8 N2 O3
NameASPARAGINE
ChEMBLCHEMBL58832
DrugBankDB00174
ZINCZINC000001532556
PDB chain1pok Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1pok X-ray structure of isoaspartyl dipeptidase from E.coli: a dinuclear zinc peptidase evolved from amidohydrolases.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		R169 R233 D285
Binding residue
(residue number reindexed from 1)		R169 R233 D285
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H68 H70 K162 H201 H230 D285
Catalytic site (residue number reindexed from 1) H68 H70 K162 H201 H230 D285
Enzyme Commision number 3.4.19.-
Gene Ontology
Molecular Function
GO:0008237 metallopeptidase activity
GO:0008270 zinc ion binding
GO:0008798 beta-aspartyl-peptidase activity
GO:0016787 hydrolase activity
GO:0016810 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1pok, PDBe:1pok, PDBj:1pok
PDBsum1pok
PubMed12946361
UniProtP39377|IADA_ECOLI Isoaspartyl dipeptidase (Gene Name=iadA)

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