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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
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
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
8IQ8
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BU of 8iq8 by Molmil
Crystal structure of 3,4-dihydroxyphenylacetate 2,3-dioxygenase (DHPAO) from Acinetobacter baumannii
分子名称: 3,4-dihydroxyphenylacetate 2,3-dioxygenase, SODIUM ION
著者Chitnumsub, P, Maenpuen, S.
登録日2023-03-16
公開日2023-11-22
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structure and biochemical characterization of an extradiol 3,4-dihydroxyphenylacetate 2,3-dioxygenase from Acinetobacter baumannii.
Arch.Biochem.Biophys., 747, 2023
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
3JSU
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BU of 3jsu by Molmil
Quadruple mutant(N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase(PFDHFR-TS) complexed with QN254, NADPH, and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-chloro-N~6~-(2,5-dimethoxybenzyl)quinazoline-2,4,6-triamine, Dihydrofolate reductase-thymidylate synthase, ...
著者Chitnumsub, P, Maneeruttanarungroj, C, Kamchonwongpaisan, S, Yuthavong, Y, Diagana, T.T.
登録日2009-09-11
公開日2010-07-28
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Preclinical evaluation of the antifolate QN254, 5-chloro- N'6'-(2,5-dimethoxy-benzyl)-quinazoline-2,4,6-triamine, as an antimalarial drug candidate
Antimicrob.Agents Chemother., 54, 2010
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
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
3QGT
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BU of 3qgt by Molmil
Crystal structure of Wild-type PfDHFR-TS COMPLEXED WITH NADPH, dUMP AND PYRIMETHAMINE
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Chitnumsub, P, Yuthavong, Y.
登録日2011-01-24
公開日2011-06-29
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Trypanosomal dihydrofolate reductase reveals natural antifolate resistance
Acs Chem.Biol., 6, 2011
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
6A2N
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BU of 6a2n by Molmil
Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum DHFR-TS complexed with BT2, NADPH, and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y.
登録日2018-06-12
公開日2019-04-24
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance.
ACS Med Chem Lett, 9, 2018
6A2L
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BU of 6a2l by Molmil
Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum DHFR-TS complexed with BT1, NADPH, and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y.
登録日2018-06-12
公開日2019-04-24
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.38 Å)
主引用文献Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance.
ACS Med Chem Lett, 9, 2018
6A2P
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BU of 6a2p by Molmil
Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum DHFR-TS complexed with BT3, NADPH, and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5,5'-[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(6-ethylpyrimidine-2,4-diamine), Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y.
登録日2018-06-12
公開日2019-04-24
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance.
ACS Med Chem Lett, 9, 2018
6A2O
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BU of 6a2o by Molmil
Crystal structure of wild type Plasmodium falciparum DHFR-TS complexed with BT3, NADPH, and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5,5'-[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(6-ethylpyrimidine-2,4-diamine), Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y.
登録日2018-06-12
公開日2019-04-24
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance.
ACS Med Chem Lett, 9, 2018
6A2K
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BU of 6a2k by Molmil
Crystal structure of wild type Plasmodium falciparum DHFR-TS complexed with BT1, NADPH, and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y.
登録日2018-06-12
公開日2019-04-24
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.38 Å)
主引用文献Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance.
ACS Med Chem Lett, 9, 2018
6A2M
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BU of 6a2m by Molmil
Crystal structure of wild type Plasmodium falciparum DHFR-TS complexed with BT2, NADPH, and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y.
登録日2018-06-12
公開日2019-04-24
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance.
ACS Med Chem Lett, 9, 2018
7CU2
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BU of 7cu2 by Molmil
CRYSTAL STRUCTURE OF STREPTOMYCES ALBOGRISEOLUS FLAVIN-DEPENDENT TRYPTOPHAN 6-HALOGENASE THAL IN COMPLEX WITH REDUCED FAD
分子名称: DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, Tryptophan 6-halogenase
著者Chitnumsub, P, Jaruwat, A, Phintha, A, Chaiyen, P.
登録日2020-08-20
公開日2020-11-25
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Dissecting the low catalytic capability of flavin-dependent halogenases.
J.Biol.Chem., 296, 2020
7CU1
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BU of 7cu1 by Molmil
CRYSTAL STRUCTURE OF STREPTOMYCES ALBOGRISEOLUS FLAVIN-DEPENDENT TRYPTOPHAN 6-HALOGENASE (THAL) IN COMPLEX WITH FAD and AMP
分子名称: ADENOSINE MONOPHOSPHATE, FLAVIN-ADENINE DINUCLEOTIDE, Tryptophan 6-halogenase
著者Chitnumsub, P, Jaruwat, A, Phintha, A, Chaiyen, P.
登録日2020-08-20
公開日2020-11-25
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Dissecting the low catalytic capability of flavin-dependent halogenases.
J.Biol.Chem., 296, 2020
7CU0
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BU of 7cu0 by Molmil
Crystal structure of Streptomyces albogriseolus flavin-dependent tryptophan 6-halogenase Thal in complex with tryptophan
分子名称: TRYPTOPHAN, Tryptophan 6-halogenase
著者Chitnumsub, P, Jaruwat, A, Phintha, A, Chaiyen, P.
登録日2020-08-20
公開日2020-11-25
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Dissecting the low catalytic capability of flavin-dependent halogenases.
J.Biol.Chem., 296, 2020
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

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