PDB Entry (3bar) |
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PDB ID: 3bar | Resolution: 1.9 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 18189347 | DOI: 10.1021/jm7010673 | |
Protein |
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Protein Name: Orotidine 5'-phosphate decarboxylase | |
Uniprot ID/ACC: Q8IJH3 (Q8IJH3_PLAF7) | Organism: Plasmodium falciparum (isolate 3D7) |
Gene Symbol: PF3D7_1023200 | Gene ID: 810382 |
Protein Class: LYASE |
Ligand |
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Ligand Name: 6-iodo-UMP | ||
Canonical SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)n1c(I)cc(=O)[nH]c1=O | ||
Standard InChI: InChI=1S/C9H12IN2O9P/c10-4-1-5(13)11-9(16)12(4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,14-15H,2H2,(H,11,13,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1 | ||
HET Code: U5P | PubChem: 16040156 | |
DrugBank: - | ChEMBL: CHEMBL376454 | |
Molecular Formula: C9H12IN2O9P | Mol. Weight: 449.93253 | logP: -2.1303 |
HBD: 5 | HBA: 8 | |
#Rotatable Bonds: 4 | TPSA: 171.31 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Nucleophilic Aromatic Substitution | LYS 138 | A | 14.88 | 8.96 | Aryl Halide |
Binding Affinity |
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Database Name | Value |
PDBBind | Ki : 2000 nM |