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6AGT
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BU of 6agt by Molmil
Crystal structure of PfKRS complexed with chromone inhibitor
分子名称: COBALT (II) ION, FORMIC ACID, LYSINE, ...
著者Yogavel, M, Sharma, A, Sharma, A, Baragana, B, Walpole, C.
登録日2018-08-14
公開日2019-03-13
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.953 Å)
主引用文献Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6HCW
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BU of 6hcw by Molmil
Crystal Structure of Lysyl-tRNA Synthetase from Cryptosporidium parvum complexed with L-lysine and a difluoro cyclohexyl chromone ligand
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, LYSINE, Lysine--tRNA ligase, ...
著者Robinson, D.A, Baragana, B, Norcross, N, Forte, B, Walpole, C, Gilbert, I.H.
登録日2018-08-16
公開日2019-04-03
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc.Natl.Acad.Sci.USA, 116, 2019
6HCV
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BU of 6hcv by Molmil
Crystal Structure of Lysyl-tRNA Synthetase from Plasmodium falciparum complexed with a chromone ligand
分子名称: 6-fluoranyl-~{N}-[(1-oxidanylcyclohexyl)methyl]-4-oxidanylidene-chromene-2-carboxamide, Lysine--tRNA ligase
著者Robinson, D.A, Baragana, B, Norcross, N, Forte, B, Walpole, C, Gilbert, I.H.
登録日2018-08-16
公開日2019-04-03
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc.Natl.Acad.Sci.USA, 116, 2019
6HCU
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BU of 6hcu by Molmil
Crystal Structure of Lysyl-tRNA Synthetase from Plasmodium falciparum bound to a difluoro cyclohexyl chromone ligand
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, HISTIDINE, ...
著者Tamjar, J, Robinson, D.A, Baragana, B, Norcross, N, Forte, B, Walpole, C, Gilbert, I.H.
登録日2018-08-16
公開日2019-04-03
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc.Natl.Acad.Sci.USA, 116, 2019
5IFU
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BU of 5ifu by Molmil
Crystal Structure of Prolyl-tRNA synthetase (ProRS, Proline--tRNA ligase) from Plasmodium falciparum in complex with Glyburide
分子名称: 1,2-ETHANEDIOL, 5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide, CHLORIDE ION, ...
著者Dranow, D.M, Hewitt, S.N, Abendroth, J, Structural Genomics Consortium (SGC)
登録日2016-02-26
公開日2016-11-16
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Biochemical and Structural Characterization of Selective Allosteric Inhibitors of the Plasmodium falciparum Drug Target, Prolyl-tRNA-synthetase.
ACS Infect Dis, 3, 2017
4Q15
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BU of 4q15 by Molmil
Crystal Structure of Prolyl-tRNA synthetase (ProRS, Proline--tRNA ligase) from Plasmodium falciparum in complex with Halofuginone and AMPPNP in space group P212121 at 2.35 A
分子名称: 1,2-ETHANEDIOL, 7-bromo-6-chloro-3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one, MAGNESIUM ION, ...
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2014-04-02
公開日2016-04-20
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Biochemical and Structural Characterization of Selective Allosteric Inhibitors of the Plasmodium falciparum Drug Target, Prolyl-tRNA-synthetase.
Acs Infect Dis., 3, 2017
4NCX
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BU of 4ncx by Molmil
Crystal Structure of Prolyl-tRNA synthetase (ProRS, Proline--tRNA ligase) from Plasmodium falciparum 3D7
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, Proline--tRNA ligase
著者Seattle Structural Genomics Center for Infectious Disease, Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2013-10-25
公開日2014-10-29
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Biochemical and Structural Characterization of Selective Allosteric Inhibitors of the Plasmodium falciparum Drug Target, Prolyl-tRNA-synthetase.
Acs Infect Dis., 3, 2017
7M7V
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BU of 7m7v by Molmil
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with Compound 6
分子名称: 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-[(2-oxa-6-azaspiro[3.4]octan-6-yl)methyl]-1-benzofuran-3-carboxamide, Polyketide synthase Pks13
著者Aggarwal, A, Sacchettini, J.C.
登録日2021-03-29
公開日2022-02-16
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.29 Å)
主引用文献Optimization of TAM16, a Benzofuran That Inhibits the Thioesterase Activity of Pks13; Evaluation toward a Preclinical Candidate for a Novel Antituberculosis Clinical Target.
J.Med.Chem., 65, 2022
6CHD
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BU of 6chd by Molmil
Crystal Structure of Human Lysyl-tRNA Synthetase complexed with L-Lysylsulfamoyl Adenosine
分子名称: 1,2-ETHANEDIOL, 5'-O-[(L-LYSYLAMINO)SULFONYL]ADENOSINE, GLYCEROL, ...
著者Dranow, D.M, Abendroth, J, Lorimer, D.D.
登録日2018-02-22
公開日2018-03-07
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Crystal Structure of Human Lysyl-tRNA Synthetase complexed with L-Lysylsulfamoyl Adenosine
to be published
6DAV
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BU of 6dav by Molmil
Crystal Structure of Human DHFR complexed with NADP and N10formyltetrahydrofolate
分子名称: 1,2-ETHANEDIOL, Dihydrofolate reductase, N-(4-{[(2,4-diaminopteridin-6-yl)methyl](hydroxymethyl)amino}benzene-1-carbonyl)-L-glutamic acid, ...
著者Mayclin, S.J, Dranow, D.M, Lorimer, D.D.
登録日2018-05-02
公開日2018-05-16
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Crystal Structure of Human DHFR complexed with NADP and N10formyltetrahydrofolate
to be published
8Q0U
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BU of 8q0u by Molmil
Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity
分子名称: Polyketide synthase Pks13, SULFATE ION, ~{N}-[(1~{R})-2-[4-(azetidin-1-ylcarbonyl)phenyl]-1-cyano-ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
著者Eadsforth, T.C, Punekar, A.S, Green, S.R, Baragana, B.
登録日2023-07-29
公開日2023-11-22
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Identification and Optimization of Novel Inhibitors of the Polyketide Synthase 13 Thioesterase Domain with Antitubercular Activity.
J.Med.Chem., 66, 2023
8Q0T
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BU of 8q0t by Molmil
Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity
分子名称: 3-(3,4-dimethoxyphenyl)-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide, Polyketide synthase Pks13
著者Eadsforth, T.C, Punekar, A.S, Green, S.R, Baragana, B.
登録日2023-07-29
公開日2023-11-22
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Identification and Optimization of Novel Inhibitors of the Polyketide Synthase 13 Thioesterase Domain with Antitubercular Activity.
J.Med.Chem., 66, 2023
8Q17
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BU of 8q17 by Molmil
Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity
分子名称: (2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propyl]oxy}propan-1-ol, GLYCEROL, Polyketide synthase Pks13, ...
著者Eadsforth, T.C, Punekar, A.S, Green, S.R, Baragana, B.
登録日2023-07-30
公開日2023-11-22
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Identification and Optimization of Novel Inhibitors of the Polyketide Synthase 13 Thioesterase Domain with Antitubercular Activity.
J.Med.Chem., 66, 2023
5ELO
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BU of 5elo by Molmil
Crystal Structure of Lysyl-tRNA Synthetase from Cryptosporidium parvum complexed with L-lysine and cladosporin
分子名称: 1,2-ETHANEDIOL, LYSINE, Lysine--tRNA ligase, ...
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2015-11-04
公開日2016-11-16
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc. Natl. Acad. Sci. U.S.A., 2019
5ELN
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BU of 5eln by Molmil
Crystal Structure of Lysyl-tRNA Synthetase from Cryptosporidium parvum complexed with L-lysine
分子名称: 1,2-ETHANEDIOL, GLYCEROL, LYSINE, ...
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2015-11-04
公開日2016-11-16
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc. Natl. Acad. Sci. U.S.A., 2019
5V41
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BU of 5v41 by Molmil
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM5
分子名称: Polyketide synthase Pks13 (Termination polyketide synthase), ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate
著者Aggarwal, A, Sacchettini, J.C.
登録日2017-03-08
公開日2017-07-05
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.051 Å)
主引用文献Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Cell, 170, 2017
5V3W
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BU of 5v3w by Molmil
Crystal Structure of the Apo form of Thioesterase domain of Mtb Pks13
分子名称: (2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propyl]oxy}propan-1-ol, Polyketide synthase Pks13 (Termination polyketide synthase)
著者Aggarwal, A, Sacchettini, J.C.
登録日2017-03-08
公開日2017-07-05
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.723 Å)
主引用文献Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Cell, 170, 2017
5V42
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BU of 5v42 by Molmil
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM3
分子名称: Polyketide synthase Pks13 (Termination polyketide synthase), ethyl 5-hydroxy-2-phenyl-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-carboxylate
著者Aggarwal, A, Sacchettini, J.C.
登録日2017-03-08
公開日2017-07-05
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.987 Å)
主引用文献Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Cell, 170, 2017
5V3Y
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BU of 5v3y by Molmil
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM16
分子名称: 2-(4-hydroxyphenyl)-~{N}-methyl-5-oxidanyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide, Polyketide synthase Pks13 (Termination polyketide synthase), SULFATE ION
著者Aggarwal, A, Sacchettini, J.C.
登録日2017-03-08
公開日2017-07-05
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Cell, 170, 2017
5V3Z
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BU of 5v3z by Molmil
Crystal Structure of the D1607N mutant form of Thioesterase domain of Mtb Pks13
分子名称: PENTAETHYLENE GLYCOL, Polyketide synthase Pks13 (Termination polyketide synthase), SULFATE ION
著者Aggarwal, A, Sacchettini, J.C.
登録日2017-03-08
公開日2017-07-05
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.881 Å)
主引用文献Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Cell, 170, 2017
5V3X
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BU of 5v3x by Molmil
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM1
分子名称: Polyketide synthase Pks13 (Termination polyketide synthase), ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate
著者Aggarwal, A, Sacchettini, J.C.
登録日2017-03-08
公開日2017-07-05
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.936 Å)
主引用文献Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Cell, 170, 2017
5V40
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BU of 5v40 by Molmil
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM6
分子名称: Polyketide synthase Pks13 (Termination polyketide synthase), ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
著者Aggarwal, A, Sacchettini, J.C.
登録日2017-03-08
公開日2017-07-05
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.991 Å)
主引用文献Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Cell, 170, 2017
7K62
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BU of 7k62 by Molmil
Crystal Structure of Dihydrofolate reductase from Mycobacterium kansasii in complex with NADP and inhibitor P218
分子名称: 1,2-ETHANEDIOL, 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid, Dihydrofolate reductase, ...
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2020-09-18
公開日2021-03-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Crystal Structure of Dihydrofolate reductase from Mycobacterium kansasii in complex with NADP and inhibitor P218
To Be Published
7K6A
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BU of 7k6a by Molmil
Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor SDDC-0001575
分子名称: 1,2-ETHANEDIOL, 6-ethyl-5-[3-({3-[4-(trifluoromethyl)piperidin-1-yl]pyridin-2-yl}oxy)propoxy]pyrimidine-2,4-diamine, CHLORIDE ION, ...
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2020-09-19
公開日2021-03-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor SDDC-0001575
to be published
7K69
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BU of 7k69 by Molmil
Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor SDDC-0001574
分子名称: 1-{2-[2-(2,4-diamino-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethoxy]phenyl}piperidine-4-carboxylic acid, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2020-09-19
公開日2021-03-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor SDDC-0001574
To Be Published

 

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