Table 1.
The results of protein target screening.
| No. | Protein target | PDB ID | Res (Å) | Organism | Native ligand | Percent identity to human protein (accession no.) [17, 18]∗ | Ref. | ||
|---|---|---|---|---|---|---|---|---|---|
| 1. | PfdUTPDXRase | Deoxyuridine 5′-triphosphate nucleotidohydrolase | 1VYQ | 2.40 | P. falciparum | 2,3-Deoxy-3-fluoro-5-O-trityluridine (DUX) | 36.59% | 1Q5H_A | [16, 19] |
| 2. | PfDHODH | Dihydroorotate dehydrogenase | 3O8A | 2.30 | P. falciparum | N-Cyclopropyl-5-[2-methyl-5-(trifluoromethoxyl)-1H-benzimidazol-1-yl]thiophene-2-carboxamide (O8A) | 38.52% | 5K9C_A | [20] |
| 3. | PvDHFR | Dihydrofolate reductase-thymidylate synthase | 2BLA | 2.50 | P. vivax | Pyrimethamine (CP6) | 28.71% | 3GHV_A | [21–23] |
| 4. | PfPMT | Phosphoethanolamine N-methyltransferase | 4FGZ | 1.994 | P. falciparum | Amodiaquine, flavoquine (CQA) | 45.83%† | 3O0Z_A | [16, 24, 25] |
| 5. | PfAdSS | Adenylosuccinate synthetase | 1P9B | 2.00 | P. falciparum | Hadacidin (HDA) | 46.03% | 2V40_A | [16, 26, 27] |
| 6. | PfGK | Glycerol kinase | 2W41 | 2.41 | P. falciparum | Adenine diphosphate (ADP) | 41.67%† | 2GY5_A | [16, 28] |
| 7. | GMP synthetase | Guanosine monophosphate synthetase | 3UOW | 2.72 | P. falciparum | Xanthosine monophosphate (XMP) | 30.77% | 2VXO_A | [16, 29] |
| 8. | PfENR | Enoyl-acyl carrier protein reductase | 3LT0 | 1.96 | P. falciparum | 4-(2,4-Dichlorophenoxy)-3-hydroxybenzaldehyde (FT1); nicotinamide-adenine-dinucleotide (NAD) | 30.00%‡ | 6JLQ_A | [16,30–32] |
| 9. | PfG6PI | Glucose-6-phosphate isomerase | 3PR3 | 2.45 | P. falciparum | Fructose-6-phosphate (F6P) | 38.89% | 1JLH_A | [16, 33, 34] |
| 10. | Pf-cTrpRNA | Tryptophanyl tRNA synthetase | 4J75 | 2.40 | P. falciparum | Tryptophanyl-5′amp (TYM) | 50.25% | 1ULH_A | [16, 35, 36] |
| 11. | DXR | 1-Deoxy-D-xylulose 5-phosphate reductoisomerase | 4Y67 | 1.60 | P. falciparum | [(2R)-2-{2-[Hydroxy(methyl)amino]-2-oxoethyl}-5-phenylpentyl]phosphonic acid (RC5) | 28.57% | 3FJC_A | [16, 37, 38] |
| 12. | DXR | 1-Deoxy-D-xylulose 5-phosphate reductoisomerase | 3AU9 | 1.90 | P. falciparum | 3-[Formyl(hydroxyl)amino]propylphosphonic (fosmidomycin/FOM) | 28.57% | 3FJC_A | [39] |
| 13. | FP2 | Falcipain 2 | 3BPF | 2.90 | P. falciparum | N-[N-[1-Hydroxycarboxyethyl-carbonyl]leucylamino-butyl]-guanindine (E64) | 38.50% | 1FH0_A | [6,40–42] |
| 14. | FP3 | Falcipain 3 | 3BWK | 2.42 | P. falciparum | N∼2∼-(Morpholin-4-ylcarbonyl)-N-[(3S)-1-phenyl-5-phenylsulfonyl)pentan-3-yl)]-L-leucinamide (C1P) | 78.00% | 4AHH_A | [6, 40, 43] |
∗Determined using blast.ncbi.nlm.nih.gov (see supplementary files and ). Percent identity was noted by comparing the sequence of protein targets with the most similar protein sequence existed on humans (accession no. of protein). The Expect value (E value) used was default in the BLAST system (<10), except percent with marks (†10–100, ‡100–1000).