Structure of PDB 2dua Chain A Binding Site BS02

Receptor Information
>2dua Chain A (length=283) Species: 218557 (Variovorax sp. Pal2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTKNQALRAALDSGRLFTAMAAHNPLVAKLAEQAGFGGIWGSGFELSASY
AVPDANILSMSTHLEMMRAIASTVSIPLIADIDTGFGNAVNVHYVVPQYE
AAGASAIVMEDKTFPKDTQELVRIEEFQGKIAAATAARADRDFVVIARVE
ALIAGLGQQEAVRRGQAYEEAGADAILIHSRQKTPDEILAFVKSWPGKVP
LVLVPTAYPQLTEADIAALSKVGIVIYGNHAIRAAVGAVREVFARIRRDG
GIREVDAALPSVKEIIELQGDERMRAVEARYLK
Ligand information
Ligand IDOXL
InChIInChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2
InChIKeyMUBZPKHOEPUJKR-UHFFFAOYSA-L
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341		[O-]C(=O)C([O-])=O
OpenEye OEToolkits 1.5.0C(=O)(C(=O)[O-])[O-]
FormulaC2 O4
NameOXALATE ION
ChEMBL
DrugBank
ZINC
PDB chain2dua Chain A Residue 291 [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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PDB2dua Structure and Kinetics of Phosphonopyruvate Hydrolase from Voriovorax sp. Pal2: New Insight into the Divergence of Catalysis within the PEP Mutase/Isocitrate Lyase Superfamily
Resolution2.0 Å
Binding residue
(original residue number in PDB)		W40 S42 F44 D81 R155
Binding residue
(residue number reindexed from 1)		W40 S42 F44 D81 R148
Annotation score2
Binding affinityMOAD: Ki=17uM
Enzymatic activity
Catalytic site (original residue number in PDB) W40 S42 G43 F44 D54 D81 D83 V108 E110 K116 T118 R155 H186 V211
Catalytic site (residue number reindexed from 1) W40 S42 G43 F44 D54 D81 D83 V108 E110 K116 T118 R148 H179 V204
Enzyme Commision number 3.11.1.3: phosphonopyruvate hydrolase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016787 hydrolase activity
GO:0033978 phosphonopyruvate hydrolase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:2dua, PDBe:2dua, PDBj:2dua
PDBsum2dua
PubMed16981709
UniProtQ84G06|PPHA_VARSP Phosphonopyruvate hydrolase (Gene Name=pphA)

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