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4TN4
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BU of 4tn4 by Molmil
Crystal structure of ternary complex of Plasmodium vivax SHMT with glycine and a novel pyrazolopyran 33G: (4S)-6-amino-4-(5-cyano-3'-fluorobiphenyl-3-yl)-4-cyclobutyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
分子名称: (4S)-6-amino-4-(5-cyano-3'-fluorobiphenyl-3-yl)-4-cyclobutyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile, BETA-MERCAPTOETHANOL, CHLORIDE ION, ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Witschel, M.C.
登録日2014-06-03
公開日2015-03-25
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Inhibitors of Plasmodial Serine Hydroxymethyltransferase (SHMT): Cocrystal Structures of Pyrazolopyrans with Potent Blood- and Liver-Stage Activities.
J.Med.Chem., 58, 2015
4TMR
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BU of 4tmr by Molmil
Crystal structure of ternary complex of Plasmodium vivax SHMT with glycine and a novel pyrazolopyran 99S: methyl 5-{3-[(4S)-6-amino-5-cyano-3-methyl-4-(propan-2-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-5-cyanophenyl}thiophene-2-carboxylate .
分子名称: CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], Serine hydroxymethyltransferase, ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Witschel, M.C.
登録日2014-06-02
公開日2015-03-25
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Inhibitors of Plasmodial Serine Hydroxymethyltransferase (SHMT): Cocrystal Structures of Pyrazolopyrans with Potent Blood- and Liver-Stage Activities.
J.Med.Chem., 58, 2015
2YCM
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BU of 2ycm by Molmil
Inhibitors of herbicidal target IspD
分子名称: 2-C-METHYL-D-ERYTHRITOL 4-PHOSPHATE CYTIDYLYLTRANSFERASE, CHLOROPLASTIC, 6-BENZYL-5-CHLORO-7-HYDROXYPYRAZOLO[1,5-A]PYRIMIDINE-3-CARBOXYLIC ACID, ...
著者Hoeffken, H.W.
登録日2011-03-16
公開日2011-08-24
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Inhibitors of the Herbicidal Target Ispd: Allosteric Site Binding.
Angew.Chem.Int.Ed.Engl., 50, 2011
2YC5
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BU of 2yc5 by Molmil
Inhibitors of the herbicidal target IspD
分子名称: 2-C-METHYL-D-ERYTHRITOL 4-PHOSPHATE CYTIDYLYLTRANSFERASE, CHLOROPLASTIC, 5-chloro-7-hydroxy-6-(phenylmethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile, ...
著者Hoeffken, H.W.
登録日2011-03-11
公開日2011-08-24
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Inhibitors of the Herbicidal Target Ispd: Allosteric Site Binding.
Angew.Chem.Int.Ed.Engl., 50, 2011
2YC3
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BU of 2yc3 by Molmil
Inhibitors of the herbicidal target IspD
分子名称: 2-C-METHYL-D-ERYTHRITOL 4-PHOSPHATE CYTIDYLYLTRANSFERASE, CHLOROPLASTIC, 6-benzyl-5-chloro[1,2,4]triazolo[1,5-a]pyrimidin-7(3H)-one, ...
著者Hoeffken, H.W.
登録日2011-03-11
公開日2011-08-24
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Inhibitors of the Herbicidal Target Ispd: Allosteric Site Binding.
Angew.Chem.Int.Ed.Engl., 50, 2011
5MRQ
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BU of 5mrq by Molmil
Arabidopsis thaliana IspD Asp262Ala Mutant
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic, ...
著者Schwab, A, Illarionov, B, Frank, A, Kunfermann, A, Seet, M, Bacher, A, Witschel, M, Fischer, M, Groll, M, Diederich, F.
登録日2016-12-23
公開日2017-07-19
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Mechanism of Allosteric Inhibition of the Enzyme IspD by Three Different Classes of Ligands.
ACS Chem. Biol., 12, 2017
5MRP
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BU of 5mrp by Molmil
Arabidopsis thaliana IspD Glu258Ala mutant in complex with Azolopyrimidine (2)
分子名称: 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic, 5-chloro-7-hydroxy-6-(phenylmethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile, ...
著者Schwab, A, Illarionov, B, Frank, A, Kunfermann, A, Seet, M, Bacher, A, Witschel, M, Fischer, M, Groll, M, Diederich, F.
登録日2016-12-23
公開日2017-07-19
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Mechanism of Allosteric Inhibition of the Enzyme IspD by Three Different Classes of Ligands.
ACS Chem. Biol., 12, 2017
5MRM
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BU of 5mrm by Molmil
Arabidopsis thaliana IspD in complex with Isoxazole (4)
分子名称: 2,4-bis(bromanyl)-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, ...
著者Schwab, A, Illarionov, B, Frank, A, Kunfermann, A, Seet, M, Bacher, A, Witschel, M, Fischer, M, Groll, M, Diederich, F.
登録日2016-12-23
公開日2017-07-19
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Mechanism of Allosteric Inhibition of the Enzyme IspD by Three Different Classes of Ligands.
ACS Chem. Biol., 12, 2017
5MRO
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BU of 5mro by Molmil
Arabidopsis thaliana IspD Glu258Ala mutant in complex with Azolopyrimidine (1)
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic, ...
著者Schwab, A, Illarionov, B, Frank, A, Kunfermann, A, Seet, M, Bacher, A, Witschel, M, Fischer, M, Groll, M, Diederich, F.
登録日2016-12-23
公開日2017-07-19
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Mechanism of Allosteric Inhibition of the Enzyme IspD by Three Different Classes of Ligands.
ACS Chem. Biol., 12, 2017
5MRN
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BU of 5mrn by Molmil
Arabidopsis thaliana IspD Glu258Ala Mutant
分子名称: 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic, CADMIUM ION, ...
著者Schwab, A, Illarionov, B, Frank, A, Kunfermann, A, Seet, M, Bacher, A, Witschel, M, Fischer, M, Groll, M, Diederich, F.
登録日2016-12-23
公開日2017-07-19
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Mechanism of Allosteric Inhibition of the Enzyme IspD by Three Different Classes of Ligands.
ACS Chem. Biol., 12, 2017
5YG4
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BU of 5yg4 by Molmil
Plasmodium vivax SHMT bound with PLP-glycine and S-GS849
分子名称: 2-[1-[(3~{S})-6'-azanyl-5'-cyano-7-fluoranyl-2,2,3'-trimethyl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5-yl]piperidin-4-yl]ethanoic acid, CHLORIDE ION, GLYCEROL, ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F.
登録日2017-09-22
公開日2018-06-06
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Potent Inhibitors of Plasmodial Serine Hydroxymethyltransferase (SHMT) Featuring a Spirocyclic Scaffold
ChemMedChem, 13, 2018
5YG2
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BU of 5yg2 by Molmil
Plasmodium vivax SHMT bound with PLP-glycine and GS705
分子名称: 3-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]propanoic acid, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F.
登録日2017-09-22
公開日2018-06-06
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Potent Inhibitors of Plasmodial Serine Hydroxymethyltransferase (SHMT) Featuring a Spirocyclic Scaffold
ChemMedChem, 13, 2018
5YG3
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BU of 5yg3 by Molmil
Plasmodium vivax SHMT bound with PLP-glycine and S-GS834
分子名称: (3~{S})-6'-azanyl-7-fluoranyl-2,2,3'-trimethyl-5-pyridin-4-yl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5'-carbonitrile, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F.
登録日2017-09-22
公開日2018-06-06
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Potent Inhibitors of Plasmodial Serine Hydroxymethyltransferase (SHMT) Featuring a Spirocyclic Scaffold
ChemMedChem, 13, 2018
5YFZ
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BU of 5yfz by Molmil
Plasmodium vivax SHMT bound with PLP-glycine and S-GS626
分子名称: 2-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]ethanoic acid, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F.
登録日2017-09-22
公開日2018-06-06
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.16 Å)
主引用文献Potent Inhibitors of Plasmodial Serine Hydroxymethyltransferase (SHMT) Featuring a Spirocyclic Scaffold
ChemMedChem, 13, 2018
5XMV
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BU of 5xmv by Molmil
Plasmodium vivax SHMT bound with PLP-glycine and GS362
分子名称: (4~{S})-6-azanyl-4-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5- carbonitrile, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F.
登録日2017-05-16
公開日2017-11-29
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.16 Å)
主引用文献Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs
Chemistry, 23, 2017
5XMQ
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BU of 5xmq by Molmil
Plasmodium vivax SHMT(C346A) bound with PLP-glycine and MF011
分子名称: 4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]-~{N}-methyl-~{N}-(phenylmethyl)benzenesulfonamide, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F.
登録日2017-05-16
公開日2017-11-29
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs
Chemistry, 23, 2017
5XMT
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BU of 5xmt by Molmil
Plasmodium vivax SHMT bound with PLP-glycine and GS380
分子名称: (4~{S})-6-azanyl-4-[3-(2-cyanophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F.
登録日2017-05-16
公開日2017-11-29
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs
Chemistry, 23, 2017
5XMU
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BU of 5xmu by Molmil
Plasmodium vivax SHMT bound with PLP-glycine and GS363
分子名称: (4~{S})-6-azanyl-3-methyl-4-[3-(2-methylphenyl)-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F.
登録日2017-05-16
公開日2017-11-29
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.39 Å)
主引用文献Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs
Chemistry, 23, 2017
5XMR
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BU of 5xmr by Molmil
Plasmodium vivax SHMT(C346A) bound with PLP-glycine and GS395
分子名称: (4~{S})-6-azanyl-3-methyl-4-[3-[4-(phenylmethyl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2~{H}-pyrano[2 ,3-c]pyrazole-5-carbonitrile, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F.
登録日2017-05-16
公開日2017-11-29
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs
Chemistry, 23, 2017
5XMS
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BU of 5xms by Molmil
Plasmodium vivax SHMT bound with PLP-glycine and GS498
分子名称: (4~{S})-6-azanyl-4-[3-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5- carbonitrile, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F.
登録日2017-05-16
公開日2017-11-29
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs
Chemistry, 23, 2017
5XMP
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BU of 5xmp by Molmil
Plasmodium vivax SHMT(C346A) bound with PLP-glycine and MF057
分子名称: 4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]-~{N}-methyl-~{N}-[2,2,2-tris(fluoranyl)ethyl]benzenesulfonamide, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F.
登録日2017-05-16
公開日2017-11-29
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs
Chemistry, 23, 2017
5GVP
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BU of 5gvp by Molmil
Plasmodium vivax SHMT bound with PLP-glycine and GS654
分子名称: 3-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G.
登録日2016-09-06
公開日2017-07-12
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
J. Med. Chem., 60, 2017
5GVN
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BU of 5gvn by Molmil
Plasmodium vivax SHMT bound with PLP-glycine and GS653
分子名称: 3-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]phenyl]propanoic acid, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G.
登録日2016-09-06
公開日2017-07-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
J. Med. Chem., 60, 2017
5GVL
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BU of 5gvl by Molmil
Plasmodium vivax SHMT bound with PLP-glycine and GS182
分子名称: (4~{S})-6-azanyl-4-[3-cyano-5-[5-(methoxymethyl)thiophen-2-yl]phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G.
登録日2016-09-06
公開日2017-07-12
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
J. Med. Chem., 60, 2017
5GVM
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BU of 5gvm by Molmil
Plasmodium vivax SHMT bound with PLP-glycine and GS557
分子名称: 2-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]phenyl]ethanoic acid, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G.
登録日2016-09-06
公開日2017-07-12
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
J. Med. Chem., 60, 2017

 

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