| | No. | Protein targets (PDB ID) | Ligand | Interactions |
| | 1 | 1P9B | ISO | Hydrogen bond: Val246(A), Arg311(A), Arg313(A), Thr307(A), Gly53(A), Asn232(A) | | Hydrophobic interaction: Thr247(A), Leu236(A), Thr 141(A), Val281(A), Gly306(A), Thr308(A), Asp26(A), His54(A), Asn51(A), Ala52(A) | | HDA | Hydrogen bond: Thr307(A), Gly53(A), Arg313(A), Thr309(A), Thr 308(A), Arg311(A), Asp26(A). | | Hydrophobic interaction: Gly306(A), Val281(A), Thr141(A) |
| | 2 | 3BPF | ISO | Hydrogen bond: Asn77(A), Ala110(A), Gln208(C) | | Hydrophobic interaction: Ser74(A), Gly79(A), Phe75(A), Tyr78(A), Asn81(A), Cys80(A), Asp109(A), Asn112(A), Pro111(A), Asp72(A), Val171(A) | | E64 | Hydrogen bond: Lys76(A), Asn77(A), Asn87(A), Gly83(A), | | Hydrophobic interaction: Leu84(A), Asp234(A), Ile85(A), Tyr78(A), Ser149(A), Gly82(A), Asn173(A), Ala175(A), His174(A), Cys42(A) |
| | 3 | 3PR3 | ISO | Hydrogen bond: Lys540(A), Arg91(A), Gly293(A), Lys232(A), Gln533(A) | | Hydrophobic interaction: Thr236(A), Ile156(A), Thr233(A), Gly292(A), Gln376(A), Arg294(A), Glu380(A) | | F6P | Hydrogen bond: Glu380(A), Arg294(A), Thr233(A), Ser231(A), Thr236(A), Ser159(A), Lys232(A) | | Hydrophobic interaction: Gln533(A), Gly293(A), Gln376(A) |
| | 4 | 2W41 | ISO | Hydrogen bond: Ser317(A), Thr268(A), Ser332(A) | | Hydrophobic interaction: Val316(A), Gly313(A), Pro328(A), Ser329(A), Gly414(A), Asn418(A), Lys417(A), Met415(A) | | ADP | Hydrogen bond: Asn418(A), Ser332(A), Pro328(A) | | Hydrophobic interaction: Thr268(A), Gly313(A), Gly267(A), Val316(A), Gly414(A), Lys417(A), Ala331(A), Met415(A) |
| | 5 | 3LT0 | ISO | Hydrogen bond: Gly104(A), Thr266(A), Ser215(A), Ala312(A), Ser317(A) | | Hydrophobic interaction: Leu216(A), Ala319(A), Ala320(A), Pro314(A), Gly313(A), Tyr267(A), Tyr111(A), Leu265(A) | | FT1 | Hydrogen bond: Thr266(A) | | Hydrophobic interaction: Tyr111(A), Ser215(A), Pro314(A), Gly313(A), Ala312(A), Tyr267(A), Tyr277(A), Leu265(A) |
| | 6 | 2BLA | ISO | Hydrogen bond: Tyr179(A), Ile13(A) | | Hydrophobic interaction: Ile173(A), Cys14(A), Phe57(A), Met54(A), Leu128(A), Tyr125(A), Ile121(A) | | CP6 | Hydrogen bond: Ile13(A), Asp53(A), Ile173(A) | | Hydrophobic interaction: Ala15(A), Cys14(A), Phe57(A), Ile121(A), Asn117(A) |
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Protein targets: adenylosuccinate synthetase (1P9B), falcipain 2 (3BPF), glucose-6-phosphate isomerase (3PR3), glycerol kinase (2W41), enoyl-acyl carrier protein reductase (3LT0), and dihydrofolate reductase-thymidylate synthase (2BLA). Ligands: 6,7-dinitro-2-[1, 2, 4]triazol-4-yl-benzo[de]isoquinoline-1,3-dione (ISO), hadacidin (HDA), hydroxycarboxyethyl-carbonyl [leucylamino-butyl]-guanindine (E64), fructose-6-phosphate (F6P), adenine diphosphate (ADP), 4-(2,4-dichlorophenoxy)-3-hydroxybenzaldehyde (FT1), and pyrimethamine (CP6).
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