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8YQ8
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BU of 8yq8 by Molmil
Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS V1/S) complexed with FB8, NADPH and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 4-[4-[4-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxybutoxy]phenyl]benzoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Vanichtanankul, J, Vitsupakorn, D, Saeyang, T, Arwon, U, Hoarau, M, Decharuangsilp, S, Kamchonwongpaisan, S, Yuthavong, Y.
登録日2024-03-19
公開日2024-09-11
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Novel flexible biphenyl Pf DHFR inhibitors with improved antimalarial activity.
Rsc Med Chem, 15, 2024
8WGN
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BU of 8wgn by Molmil
Human dihydrofolate reductase (HsDHFR) complexed with NADPH and LA1
分子名称: (3~{E})-3-[[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]methylidene]oxolan-2-one, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Vanichtanankul, J, Saeyang, T, Vitsupakorn, D, Decharuangsilp, S, Arwon, U, Yuthavong, Y, Kamchonwongpaisan, S.
登録日2023-09-22
公開日2024-09-11
最終更新日2024-09-25
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Flexible 2,4-diaminopyrimidine bearing a butyrolactone as Plasmodium falciparum dihydrofolate reductase inhibitors.
Bioorg.Chem., 153, 2024
8YQ9
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BU of 8yq9 by Molmil
Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS V1/S) complexed with FB6, NADPH and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 4-[4-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]benzoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Vanichtanankul, J, Vitsupakorn, D, Saeyang, T, Arwon, U, Hoarau, M, Decharuangsilp, S, Kamchonwongpaisan, S, Yuthavong, Y.
登録日2024-03-19
公開日2024-09-11
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Novel flexible biphenyl Pf DHFR inhibitors with improved antimalarial activity.
Rsc Med Chem, 15, 2024
7POM
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BU of 7pom by Molmil
Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide
分子名称: Carbonic anhydrase 9, ZINC ION, methyl 2-chloranyl-4-cyclohexylsulfanyl-5-sulfamoyl-benzoate
著者Leitans, J, Tars, K.
登録日2021-09-09
公開日2022-01-12
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Methyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates as High Affinity and Selective Inhibitors of Carbonic Anhydrase IX.
Int J Mol Sci, 23, 2021
7PP9
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BU of 7pp9 by Molmil
Three dimensional structure of human carbonic anhydrase XII in complex with sulfonamide
分子名称: Carbonic anhydrase 12, ZINC ION, methyl 2-chloranyl-4-cyclohexylsulfanyl-5-sulfamoyl-benzoate
著者Leitans, J, Tars, K, Dvinskis, E.
登録日2021-09-13
公開日2022-09-21
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.34 Å)
主引用文献Methyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates as High Affinity and Selective Inhibitors of Carbonic Anhydrase IX.
Int J Mol Sci, 23, 2021
6TL6
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BU of 6tl6 by Molmil
Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide
分子名称: Carbonic anhydrase 9, GLYCEROL, ZINC ION, ...
著者Leitans, J, Tars, K.
登録日2019-12-01
公開日2020-12-16
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle.
Biophys.J., 119, 2020
6FE0
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BU of 6fe0 by Molmil
Three dimensional structure of human carbonic anhydrase IX in complex with benzenesulfonamide.
分子名称: 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide, Carbonic anhydrase 9, ZINC ION
著者Leitans, J, Tars, K.
登録日2017-12-28
公開日2018-07-04
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Novel fluorinated carbonic anhydrase IX inhibitors reduce hypoxia-induced acidification and clonogenic survival of cancer cells.
Oncotarget, 9, 2018
5MJN
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BU of 5mjn by Molmil
Three dimensional structure of human carbonic anhydrase II in complex with 5-[(4Chlorobenzyl)sulfanyl]thiophene-2-sulfonamide
分子名称: 5-[(4-chlorophenyl)methylsulfanyl]thiophene-2-sulfonamide, Carbonic anhydrase 2, ZINC ION
著者Leitans, J, Tars, K.
登録日2016-12-01
公開日2017-12-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.17 Å)
主引用文献5-Substituted-benzylsulfanyl-thiophene-2-sulfonamides with effective carbonic anhydrase inhibitory activity: Solution and crystallographic investigations.
Bioorg. Med. Chem., 25, 2017
6FE1
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BU of 6fe1 by Molmil
Three dimensional structure of human carbonic anhydrase IX in complex with benzenesulfonamide.
分子名称: 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 9, ZINC ION
著者Leitans, J, Tars, K.
登録日2017-12-28
公開日2018-07-04
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Novel fluorinated carbonic anhydrase IX inhibitors reduce hypoxia-induced acidification and clonogenic survival of cancer cells.
Oncotarget, 9, 2018
6TL5
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BU of 6tl5 by Molmil
Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide
分子名称: 3,5-diphenylbenzenesulfonamide, Carbonic anhydrase 9, ZINC ION
著者Leitans, J, Tars, K.
登録日2019-12-01
公開日2020-12-16
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle.
Biophys.J., 119, 2020
6FE2
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BU of 6fe2 by Molmil
Three dimensional structure of human carbonic anhydrase IX
分子名称: Carbonic anhydrase 9, ZINC ION
著者Leitans, J, Tars, K.
登録日2017-12-28
公開日2018-07-04
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Novel fluorinated carbonic anhydrase IX inhibitors reduce hypoxia-induced acidification and clonogenic survival of cancer cells.
Oncotarget, 9, 2018
6G9U
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BU of 6g9u by Molmil
Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide
分子名称: 4-[2-[3-(cyclooctylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid, Carbonic anhydrase 9, ZINC ION
著者Leitans, J, Tars, K.
登録日2018-04-11
公開日2018-07-04
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Novel fluorinated carbonic anhydrase IX inhibitors reduce hypoxia-induced acidification and clonogenic survival of cancer cells.
Oncotarget, 9, 2018
6G98
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BU of 6g98 by Molmil
Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide
分子名称: 4-[2-[3-(cyclododecylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid, Carbonic anhydrase 9, ZINC ION
著者Leitans, J, Tars, K.
登録日2018-04-10
公開日2018-07-04
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.47 Å)
主引用文献Novel fluorinated carbonic anhydrase IX inhibitors reduce hypoxia-induced acidification and clonogenic survival of cancer cells.
Oncotarget, 9, 2018
6QN2
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BU of 6qn2 by Molmil
Three dimensional structure of human carbonic anhydrase IX in complex with benzenesulfonamide
分子名称: Carbonic anhydrase 9, ZINC ION, methyl 4-[(4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-phenyl)carbonylamino]butanoate
著者Leitans, J, Tars, K.
登録日2019-02-08
公開日2020-02-26
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms.
Eur.J.Med.Chem., 185, 2020
6QUT
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BU of 6qut by Molmil
Three dimensional structure of human carbonic anhydrase IX in complex with benzenesulfonamide
分子名称: 4-chloranyl-~{N}-(3-oxidanylpropyl)-2-phenylsulfanyl-5-sulfamoyl-benzamide, Carbonic anhydrase 9, ZINC ION
著者Leitans, J, Tars, K.
登録日2019-02-28
公開日2020-03-25
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms.
Eur.J.Med.Chem., 185, 2020
6QN5
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BU of 6qn5 by Molmil
Three dimensional structure of human carbonic anhydrase IX in complex with benzenesulfonamide
分子名称: 4-chloranyl-~{N}-(3-oxidanylpropyl)-2-phenylsulfanyl-5-sulfamoyl-benzamide, Carbonic anhydrase 9, ZINC ION
著者Leitans, J, Tars, K.
登録日2019-02-09
公開日2020-02-26
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms.
Eur.J.Med.Chem., 185, 2020
6QN6
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BU of 6qn6 by Molmil
Three dimensional structure of human carbonic anhydrase IX in complex with benzenesulfonamide
分子名称: Carbonic anhydrase 9, ZINC ION, ~{N}-butyl-4-chloranyl-2-(2-phenylethylsulfanyl)-5-sulfamoyl-benzamide
著者Leitans, J, Tars, K.
登録日2019-02-09
公開日2020-02-26
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms.
Eur.J.Med.Chem., 185, 2020
8JFC
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BU of 8jfc by Molmil
V1/S quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 6 (B21591), NADPH and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 4-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Vanichtanankul, J, Saeyang, T, Vitsupakorn, D, Saepua, S, Thongpanchang, C, Yuthavong, Y, Kamchonwongpaisan, S, Hoarau, M.
登録日2023-05-17
公開日2023-08-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of rigid biphenyl Plasmodium falciparum DHFR inhibitors using a fragment linking strategy.
Rsc Med Chem, 14, 2023
8JFB
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BU of 8jfb by Molmil
V1/S quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 4 (B21588), NADPH and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 3-[4-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Vanichtanankul, J, Saeyang, T, Vitsupakorn, D, Saepua, S, Thongpanchang, C, Yuthavong, Y, Kamchonwongpaisan, S, Hoarau, M.
登録日2023-05-17
公開日2023-08-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Discovery of rigid biphenyl Plasmodium falciparum DHFR inhibitors using a fragment linking strategy.
Rsc Med Chem, 14, 2023
8JFD
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BU of 8jfd by Molmil
V1/S quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 8 (B21594), NADPH and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 3-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Vanichtanankul, J, Saeyang, T, Vitsupakorn, D, Saepua, S, Thongpanchang, C, Yuthavong, Y, Kamchonwongpaisan, S, Hoarau, M.
登録日2023-05-17
公開日2023-08-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of rigid biphenyl Plasmodium falciparum DHFR inhibitors using a fragment linking strategy.
Rsc Med Chem, 14, 2023
7F3Y
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BU of 7f3y by Molmil
Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with methotrexate (MTX), NADPH and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, GLYCEROL, ...
著者Vanichtanankul, J, Tanramluk, D, Yuvaniyama, J, Yuthavong, Y.
登録日2021-06-17
公開日2021-09-22
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.252 Å)
主引用文献MANORAA: A machine learning platform to guide protein-ligand design by anchors and influential distances.
Structure, 30, 2022
7F3Z
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BU of 7f3z by Molmil
Double mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS-K1, C59R+S108N) complexed with Trimethoprim (TOP), NADPH and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, GLYCEROL, ...
著者Vanichtanankul, J, Tanramluk, D, Chitnumsub, P, Yuvaniyama, J, Yuthavong, Y.
登録日2021-06-17
公開日2021-09-22
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献MANORAA: A machine learning platform to guide protein-ligand design by anchors and influential distances.
Structure, 30, 2022
6KP7
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BU of 6kp7 by Molmil
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with B12154
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-[3-[3-[2,6-bis(azanyl)-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]ethanoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Vanichtanankul, J, Vitsupakorn, D.
登録日2019-08-14
公開日2019-12-04
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献6-Hydrophobic aromatic substituent pyrimethamine analogues as potential antimalarials for pyrimethamine-resistant Plasmodium falciparum.
Bioorg.Med.Chem., 27, 2019
6KP2
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Quadruple mutant plasmodium falciparum dihydrofolate reductase complexed with B10042
分子名称: 5-(3-chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, GLYCEROL, ...
著者Vanichtanankul, J, Vitsupakorn, D.
登録日2019-08-14
公開日2019-12-04
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.973 Å)
主引用文献6-Hydrophobic aromatic substituent pyrimethamine analogues as potential antimalarials for pyrimethamine-resistant Plasmodium falciparum.
Bioorg.Med.Chem., 27, 2019
6KOT
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BU of 6kot by Molmil
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with B12128 and NADPH
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 4-[3-[[2,6-bis(azanyl)-5-(3-chlorophenyl)pyrimidin-4-yl]methoxy]phenoxy]butanoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Vanichtanankul, J, Vitsupakorn, D.
登録日2019-08-13
公開日2019-12-04
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.149 Å)
主引用文献6-Hydrophobic aromatic substituent pyrimethamine analogues as potential antimalarials for pyrimethamine-resistant Plasmodium falciparum.
Bioorg.Med.Chem., 27, 2019

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件を2024-10-16に公開中

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