Structure of PDB 3vi2 Chain B Binding Site BS01

Receptor Information
>3vi2 Chain B (length=318) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGFKVKLEKRRNAINTCLCIGLDPDEKDIENFMKNEKENNYNNIKKNLKE
KYINNVSIKKDILLKAPDNIIREEKSEEFFYFFNHFCFYIINETNKYALT
FKMNFAFYIPYGSVGIDVLKNVFDYLYELNIPTILDMKINDIGNTVKNYR
KFIFEYLKSDSCTVNIYMGTNMLKDICYDEEKNKYYSAFVLVKTTNPDSA
IFQKNLSLDNKQAYVIMAQEALNMSSYLNLEQNNEFIGFVVGANSYDEMN
YIRTYFPNCYILSPGIGAQNGDLHKTLTNGYHKSYEKILINIGRAITKNP
YPQKAAQMYYDQINAILK
Ligand information
Ligand IDHMZ
InChIInChI=1S/C11H12O5/c1-16-7-2-3-8(10(13)6-7)9(12)4-5-11(14)15/h2-3,6,13H,4-5H2,1H3,(H,14,15)
InChIKeyMMMHZBODZRNHIN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1ccc(OC)cc1O)CCC(=O)O
CACTVS 3.370COc1ccc(C(=O)CCC(O)=O)c(O)c1
OpenEye OEToolkits 1.7.2COc1ccc(c(c1)O)C(=O)CCC(=O)O
FormulaC11 H12 O5
Name4-(2-hydroxy-4-methoxyphenyl)-4-oxobutanoic acid
ChEMBL
DrugBank
ZINCZINC000001713897
PDB chain3vi2 Chain B Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vi2 The in silico screening and X-ray structure analysis of the inhibitor complex of Plasmodium falciparum orotidine 5'-monophosphate decarboxylase
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D23 T195 A268 Q269 N291 G293 R294
Binding residue
(residue number reindexed from 1)		D23 T195 A268 Q269 N291 G293 R294
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.77,IC50=170uM
Enzymatic activity
Enzyme Commision number 4.1.1.23: orotidine-5'-phosphate decarboxylase.
Gene Ontology
Molecular Function
GO:0004590 orotidine-5'-phosphate decarboxylase activity
GO:0016831 carboxy-lyase activity
Biological Process
GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
GO:0006221 pyrimidine nucleotide biosynthetic process
GO:0044205 'de novo' UMP biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3vi2, PDBe:3vi2, PDBj:3vi2
PDBsum3vi2
PubMed22740703
UniProtQ8T6J6

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