PDB Entry (2qaf)
PDB ID: 2qaf Resolution: 1.95 Å Exp. Method: X-RAY DIFFRACTION
PMID: 18189347 DOI: 10.1021/jm7010673
Protein
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
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 13.8 8.86 Aryl Halide
Binding Affinity
Database Name Value
PDBBind IC50 : 4400 nM