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4CPZ
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BU of 4cpz by Molmil
Structure of the Neuraminidase from the B/Lyon/CHU/15.216/2011 virus in complex with Zanamivir
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Vachieri, S.G, Collins, P.J, Escuret, V, Casalegno, J.S, Cattle, N, Ferraris, O, Sabatier, M, Frobert, E, Caro, V, Skehel, J.J, Gamblin, S.J, Valla, F, Valette, M, Ottmann, M, McCauley, J.W, Daniels, R.S, Lina, B.
Deposit date:2014-02-09
Release date:2014-05-14
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:A Novel I221 L Substitution in Neuraminidase Confers High Level Resistance to Oseltamivir in Influenza B Viruses.
J.Infect.Dis., 210, 2014
4CPM
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BU of 4cpm by Molmil
Structure of the Neuraminidase from the B/Brisbane/60/2008 virus in complex with Oseltamivir
Descriptor: (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Vachieri, S.G, Collins, P.J, Escuret, V, Casalegno, J.S, Cattle, N, Ferraris, O, Sabatier, M, Frobert, E, Caro, V, Skehel, J.J, Gamblin, S.J, Valla, F, Valette, M, Ottmann, M, McCauley, J.W, Daniels, R.S, Lina, B.
Deposit date:2014-02-07
Release date:2014-05-14
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:A Novel I221 L Substitution in Neuraminidase Confers High Level Resistance to Oseltamivir in Influenza B Viruses.
J.Infect.Dis., 210, 2014
4CPN
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BU of 4cpn by Molmil
Structure of the Neuraminidase from the B/Brisbane/60/2008 virus in complex with Zanamivir
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Vachieri, S.G, Collins, P.J, Escuret, V, Casalegno, J.S, Cattle, N, Ferraris, O, Sabatier, M, Frobert, E, Caro, V, Skehel, J.J, Gamblin, S.J, Valla, F, Valette, M, Ottmann, M, McCauley, J.W, Daniels, R.S, Lina, B.
Deposit date:2014-02-08
Release date:2014-05-14
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A Novel I221 L Substitution in Neuraminidase Confers High Level Resistance to Oseltamivir in Influenza B Viruses.
J.Infect.Dis., 210, 2014
4CPL
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BU of 4cpl by Molmil
Structure of the Neuraminidase from the B/Brisbane/60/2008 virus.
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
Authors:Vachieri, S.G, Collins, P.J, Escuret, V, Casalegno, J.S, Cattle, N, Ferraris, O, Sabatier, M, Frobert, E, Caro, V, Skehel, J.J, Gamblin, S.J, Valla, F, Valette, M, Ottmann, M, McCauley, J.W, Daniels, R.S, Lina, B.
Deposit date:2014-02-07
Release date:2014-05-14
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:A Novel I221 L Substitution in Neuraminidase Confers High Level Resistance to Oseltamivir in Influenza B Viruses.
J.Infect.Dis., 210, 2014
4CPO
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BU of 4cpo by Molmil
Structure of the Neuraminidase from the B/Lyon/CHU/15.216/2011 virus
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Vachieri, S.G, Collins, P.J, Escuret, V, Casalegno, J.S, Cattle, N, Ferraris, O, Sabatier, M, Frobert, E, Caro, V, Skehel, J.J, Gamblin, S.J, Valla, F, Valette, M, Ottmann, M, McCauley, J.W, Daniels, R.S, Lina, B.
Deposit date:2014-02-08
Release date:2014-05-14
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:A Novel I221 L Substitution in Neuraminidase Confers High Level Resistance to Oseltamivir in Influenza B Viruses.
J.Infect.Dis., 210, 2014
4CPY
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BU of 4cpy by Molmil
Structure of the Neuraminidase from the B/Lyon/CHU/15.216/2011 virus in complex with Oseltamivir
Descriptor: (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Vachieri, S.G, Collins, P.J, Escuret, V, Casalegno, J.S, Cattle, N, Ferraris, O, Sabatier, M, Frobert, E, Caro, V, Skehel, J.J, Gamblin, S.J, Valla, F, Valette, M, Ottmann, M, McCauley, J.W, Daniels, R.S, Lina, B.
Deposit date:2014-02-09
Release date:2014-05-14
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A Novel I221 L Substitution in Neuraminidase Confers High Level Resistance to Oseltamivir in Influenza B Viruses.
J.Infect.Dis., 210, 2014
4NAK
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BU of 4nak by Molmil
Arabidopsis thaliana IspD in complex with pentabromo-pseudilin
Descriptor: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic, ...
Authors:Kunfermann, A, Witschel, M, Illarionov, B, Martin, R, Rottmann, M, Hoffken, H.W, Seet, M, Eisenreich, W, Knolker, H.-J, Fischer, M, Bacher, A, Groll, M, Diederich, F.
Deposit date:2013-10-22
Release date:2014-01-29
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Pseudilins: Halogenated, Allosteric Inhibitors of the Non-Mevalonate Pathway Enzyme IspD.
Angew.Chem.Int.Ed.Engl., 53, 2014
4NAN
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BU of 4nan by Molmil
Arabidopsis thaliana IspD in complex with tetrabromo-pseudilin
Descriptor: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic, ...
Authors:Kunfermann, A, Witschel, M, Illarionov, B, Martin, R, Rottmann, M, Hoffken, H.W, Seet, M, Eisenreich, W, Knolker, H.-J, Fischer, M, Bacher, A, Groll, M, Diederich, F.
Deposit date:2013-10-22
Release date:2014-01-29
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Pseudilins: Halogenated, Allosteric Inhibitors of the Non-Mevalonate Pathway Enzyme IspD.
Angew.Chem.Int.Ed.Engl., 53, 2014
4NAL
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BU of 4nal by Molmil
Arabidopsis thaliana IspD in complex with tribromodichloro-pseudilin
Descriptor: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2,4-DICHLORO-6-(3,4,5-TRIBROMO-1H-PYRROL-2-YL)PHENOL, 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, ...
Authors:Kunfermann, A, Witschel, M, Illarionov, B, Martin, R, Rottmann, M, Hoffken, H.W, Seet, M, Eisenreich, W, Knolker, H.-J, Fischer, M, Bacher, A, Groll, M, Diederich, F.
Deposit date:2013-10-22
Release date:2014-01-29
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Pseudilins: Halogenated, Allosteric Inhibitors of the Non-Mevalonate Pathway Enzyme IspD.
Angew.Chem.Int.Ed.Engl., 53, 2014
4NAI
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BU of 4nai by Molmil
Arabidopsis thaliana IspD apo
Descriptor: 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic, CADMIUM ION, ...
Authors:Kunfermann, A, Witschel, M, Illarionov, B, Martin, R, Rottmann, M, Hoffken, H.W, Seet, M, Eisenreich, W, Knolker, H.-J, Fischer, M, Bacher, A, Groll, M, Diederich, F.
Deposit date:2013-10-22
Release date:2014-01-29
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Pseudilins: Halogenated, Allosteric Inhibitors of the Non-Mevalonate Pathway Enzyme IspD.
Angew.Chem.Int.Ed.Engl., 53, 2014
6YB9
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BU of 6yb9 by Molmil
Human octameric PAICS in complex with SAICAR, AMP-PNP, and magnesium
Descriptor: (2~{S})-2-[[5-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]car bonylamino]butanedioic acid, 1,2-ETHANEDIOL, MAGNESIUM ION, ...
Authors:Skerlova, J, Unterlass, J, Gottmann, M, Homan, E, Helleday, T, Jemth, A.S, Stenmark, P.
Deposit date:2020-03-16
Release date:2020-07-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.406 Å)
Cite:Crystal structures of human PAICS reveal substrate and product binding of an emerging cancer target.
J.Biol.Chem., 295, 2020
6YB8
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BU of 6yb8 by Molmil
Human octameric PAICS in complex with CAIR and SAICAR
Descriptor: (2~{S})-2-[[5-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]car bonylamino]butanedioic acid, 1,2-ETHANEDIOL, 5-AMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID, ...
Authors:Skerlova, J, Unterlass, J, Gottmann, M, Homan, E, Helleday, T, Jemth, A.S, Stenmark, P.
Deposit date:2020-03-16
Release date:2020-07-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Crystal structures of human PAICS reveal substrate and product binding of an emerging cancer target.
J.Biol.Chem., 295, 2020
1ESK
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BU of 1esk by Molmil
SOLUTION STRUCTURE OF NCP7 FROM HIV-1
Descriptor: GAG POLYPROTEIN, ZINC ION
Authors:Morellet, N, Demene, H, Teilleux, V, Huynh-Dinh, T, de Rocquigny, H, Fournie-Zaluski, M.-C, Roques, B.P.
Deposit date:2000-04-10
Release date:2000-04-26
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Solution Structure of (12-53)NCp7 of HIV-1
To be Published
6AGT
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BU of 6agt by Molmil
Crystal structure of PfKRS complexed with chromone inhibitor
Descriptor: COBALT (II) ION, FORMIC ACID, LYSINE, ...
Authors:Yogavel, M, Sharma, A, Sharma, A, Baragana, B, Walpole, C.
Deposit date:2018-08-14
Release date:2019-03-13
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.953 Å)
Cite:Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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
Descriptor: (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, ...
Authors:Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Witschel, M.C.
Deposit date:2014-06-03
Release date:2015-03-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite: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 .
Descriptor: CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], Serine hydroxymethyltransferase, ...
Authors:Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Witschel, M.C.
Deposit date:2014-06-02
Release date:2015-03-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Inhibitors of Plasmodial Serine Hydroxymethyltransferase (SHMT): Cocrystal Structures of Pyrazolopyrans with Potent Blood- and Liver-Stage Activities.
J.Med.Chem., 58, 2015
5YG4
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BU of 5yg4 by Molmil
Plasmodium vivax SHMT bound with PLP-glycine and S-GS849
Descriptor: 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, ...
Authors:Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F.
Deposit date:2017-09-22
Release date:2018-06-06
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.3 Å)
Cite: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
Descriptor: 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], ...
Authors:Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F.
Deposit date:2017-09-22
Release date:2018-06-06
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.2 Å)
Cite: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
Descriptor: (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], ...
Authors:Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F.
Deposit date:2017-09-22
Release date:2018-06-06
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.4 Å)
Cite: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
Descriptor: 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], ...
Authors:Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F.
Deposit date:2017-09-22
Release date:2018-06-06
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Potent Inhibitors of Plasmodial Serine Hydroxymethyltransferase (SHMT) Featuring a Spirocyclic Scaffold
ChemMedChem, 13, 2018
6T5J
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BU of 6t5j by Molmil
Structure of NUDT15 in complex with inhibitor TH1760
Descriptor: 6-[4-(1~{H}-indol-5-ylcarbonyl)piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Carter, M, Rehling, D, Desroses, M, Zhang, S.M, Hagenkort, A, Valerie, N.C.K, Helleday, T, Stenmark, P.
Deposit date:2019-10-16
Release date:2020-07-29
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Development of a chemical probe against NUDT15.
Nat.Chem.Biol., 16, 2020
5GVN
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BU of 5gvn by Molmil
Plasmodium vivax SHMT bound with PLP-glycine and GS653
Descriptor: 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], ...
Authors:Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G.
Deposit date:2016-09-06
Release date:2017-07-12
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.3 Å)
Cite: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
Descriptor: (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], ...
Authors:Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G.
Deposit date:2016-09-06
Release date:2017-07-12
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.5 Å)
Cite: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
Descriptor: 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], ...
Authors:Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G.
Deposit date:2016-09-06
Release date:2017-07-12
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.24 Å)
Cite: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
5GVK
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BU of 5gvk by Molmil
Plasmodium vivax SHMT bound with PLP-glycine and GS256
Descriptor: 5-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-cyano-phenyl]-~{N},~{N}-dimethyl-thiophene-2-sulfonamide, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ...
Authors:Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G.
Deposit date:2016-09-06
Release date:2017-07-12
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.24 Å)
Cite: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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