version date: 1 December 2006 Table 1 Antimetabolites, substrates, and their corresponding therapeutic targets and some PDB files of interest Group Therapeutic class Enzyme Substrate PDB file Drug antimetabolite Antineoplastic Thymidylate deoxyuridylate Itls, Itsn, 5-fluorouracil synthase monophosphate Ihzw, lkzi, trifluorothymidine IcifItsw Anti-HIV Reverse Deoxy I cot I cou. zidovudine pyridyl Idtq, Ifkp, lamivudine monophosphate Hmv, Ihvu stavudine didanosine III Anti-HIV HIV Protease Polyprotein Hvp, Kzk, saquinavir, 2aid, 2bpv, indinavir 2bpw, upj ritonavir Antibiotic Transpeptidase Acil-D-Ala-D- Icef, Iceg, penicillin G, and Carboxy Ala les2 les3 oxacillin carbenicillin cephalexin HMGO-COA IMGO-Coa ldqa, Ihw8, lovastatin, reductase Ihw9, Ihw simvastatin I qax, lqay fluvastatin atorvastidina VI Antihypertensive Dopa L-Dihydroxy- 1js3, 1js6, methyldopa, descarboxilase phenylala Iphh, 1d71 methy lnorepineph rine VIl Antineoplastic Dihydrofolate Dihydrofoli Irb3. lrg7. methotrexate Irh3. lra dfr. 3d trimetrexate VIll Antiinflammatory Cyclooxygenase Arachidonic Idcx, Icqe, ibuprofen Icvu, Iddx, indomethacin Icx2, Pgf nape dIsalicylic IX Choli Acetyl Acetylcholine 2ace, Igqr, neostigmin cholinesterase back, Idx 4, tacrine 2clj, qti pyr deme pi aldoxime <www.iupac.org/publications/cd/medicinalchemistry/>3 Table 1 Antimetabolites, substrates, and their corresponding therapeutic targets and some PDB files of interest. Group Therapeutic class Enzyme Substrate PDB file Drug/ antimetabolite I Antineoplastic Thymidylate synthase deoxyuridylate monophosphate 1tls, 1tsn, 1hzw, 1kzi, 1hvy, 1bq1, 1cif,1tsw 5-fluorouracil, trifluorothymidine II Anti-HIV Reverse transcriptase Deoxy￾thymidylate monophosphate 1cot, 1cou, 1dtq, 1fkp, 1hmv, 1hvu zidovudine, lamivudine, stavudine, didanosine III Anti-HIV HIV Protease Poliprotein 1hvp,1kzk, 2aid,2bpv, 2bpw, 7upj saquinovir, indinavir, ritonavir IV Antibiotic Transpeptidase and Carboxy￾peptidase Acil-D-Ala-D￾Ala 1cef, 1ceg, 1es2, 1es3 penicillin G, oxacillin, ampicillin, carbenicillin, cephalexin V Hipolipemic HMGO-CoA reductase HMGO-CoA 1dqa, 1hw8, 1hw9, 1hwj, 1qax, 1qay lovastatin, simvastatin, fluvastatin, atorvastidina VI Antihypertensive Dopa descarboxilase L-Dihydroxy￾phenylalanine 1js3, 1js6, 5pah, 4pah, 1phh, 1d7l methyldopa, methyldopamine, methylnorepineph rine VII Antineoplastic Dihydrofolate reductase Dihydrofolic acid 1rb3, 1rg7, 1rh3, 1ra3, 7dfr, 3dfr methotrexate, piritrexim, trimetrexate VIII Antiinflammatory Cyclooxygenase Arachidonic acid 1dcx, 1cqe, 1cvu, 1ddx, 1cx2, 1pgf ibuprofen, indomethacin, naproxen, acetylsalicylic acid IX Cholinergic Acetyl￾cholinesterase Acetylcholine 2ace, 1gqr, 2ack, 1dx4, 2clj, 1qti neostigmine, tacrine, pyridostigmine, echothiophate, demecarium, pralidoxime <www.iupac.org/publications/cd/medicinal_chemistry/> version date: 1 December 2006