Structure of PDB 1poj Chain B Binding Site BS03

Receptor Information
>1poj Chain B (length=388) 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
IDITSSIDEPVAPAEGIARAVQAGIPLARVTLSSDGNGSQPFFDDEGNLT
HIGVAGFETLLETVQVLVKDYDFSISDALRPLTSSVAGFLNLTGKGEILP
GNDADLLVMTPELRIEQVYARGKLMVKDGKACVKGTFE
Ligand information
Ligand IDAE1
InChIInChI=1S/C10H20NO6P/c1-6(2)3-7(10(14)15)5-18(16,17)8(11)4-9(12)13/h6-8H,3-5,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t7-,8-/m1/s1
InChIKeyUCHSLOWIDRXYFJ-HTQZYQBOSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)C[CH](C[P](O)(=O)[CH](N)CC(O)=O)C(O)=O
ACDLabs 10.04O=P(O)(CC(C(=O)O)CC(C)C)C(N)CC(=O)O
OpenEye OEToolkits 1.5.0CC(C)C[C@H](C[P@@](=O)([C@H](CC(=O)O)N)O)C(=O)O
OpenEye OEToolkits 1.5.0CC(C)CC(CP(=O)(C(CC(=O)O)N)O)C(=O)O
CACTVS 3.341CC(C)C[C@H](C[P@@](O)(=O)[C@@H](N)CC(O)=O)C(O)=O
FormulaC10 H20 N O6 P
Name2-{[[(1S)-1-AMINO-2-CARBOXYETHYL](DIHYDROXY)PHOSPHORANYL]METHYL}-4-METHYLPENTANOIC ACID
ChEMBL
DrugBank
ZINCZINC000005962833
PDB chain1poj Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1poj X-ray structure of isoaspartyl dipeptidase from E.coli: a dinuclear zinc peptidase evolved from amidohydrolases.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		H70 G74 G75 G105 T106 Y137 K162 R169 H201 R233 I257 D285 S289 F292
Binding residue
(residue number reindexed from 1)		H70 G74 G75 G105 T106 Y137 K162 R169 H201 R233 I257 D285 S289 F292
Annotation score1
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:1poj, PDBe:1poj, PDBj:1poj
PDBsum1poj
PubMed12946361
UniProtP39377|IADA_ECOLI Isoaspartyl dipeptidase (Gene Name=iadA)

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