Structure of PDB 3b8i Chain F Binding Site BS01

Receptor Information
>3b8i Chain F (length=284) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RASHHELRAMFRALLDSSRCYHTASVFDPMSARIAADLGFECGILGGSVA
SLQVLAAPDFALITLSEFVEQATRIGRVARLPVIADADHGYGNALNVMRT
VVELERAGIAALTIEDTLLPAQFGRKSTDLICVEEGVGKIRAALEARVDP
ALTIIARTNAELIDVDAVIQRTLAYQEAGADGICLVGVRDFAHLEAIAEH
LHIPLMLVTYGNPQLRDDARLARLGVRVVVNGHAAYFAAIKATYDCLREE
RGAVASDLTASELSKKYTFPEEYQAWARDYMEVK
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 chain3b8i Chain F Residue 288 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3b8i Structure and function of PA4872 from Pseudomonas aeruginosa, a novel class of oxaloacetate decarboxylase from the PEP mutase/isocitrate lyase superfamily.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S50 D88 H235
Binding residue
(residue number reindexed from 1)		S48 D86 H233
Annotation score2
Binding affinityMOAD: Ki=4uM
BindingDB: Ki=43000nM
Enzymatic activity
Catalytic site (original residue number in PDB) I46 G48 G49 S50 D61 D88 D90 T115 E117 A123 F125 G126 R159 V188 M208
Catalytic site (residue number reindexed from 1) I44 G46 G47 S48 D59 D86 D88 T113 E115 A121 F123 G124 R157 V186 M206
Enzyme Commision number 4.1.1.112: oxaloacetate decarboxylase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0008948 oxaloacetate decarboxylase activity
GO:0016831 carboxy-lyase activity
GO:0016833 oxo-acid-lyase activity
GO:0046421 methylisocitrate lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0006107 oxaloacetate metabolic process
GO:0019629 propionate catabolic process, 2-methylcitrate cycle
GO:0042866 pyruvate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3b8i, PDBe:3b8i, PDBj:3b8i
PDBsum3b8i
PubMed18081320
UniProtQ9HUU1|OADC_PSEAE Oxaloacetate decarboxylase (Gene Name=PA4872)

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