6YT1
 
 | | Mtb TMK crystal structure in complex with compound 26 | | 分子名称: | 2-ethyl-~{N}-[[4-[4-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]piperidin-1-yl]phenyl]methyl]-1,2,3,5,6,7,8,8~{a}-octahydroimidazo[1,2-a]pyridine-3-carboxamide, CITRIC ACID, Thymidylate kinase | | 著者 | Merceron, R, De Munck, S, Jian, Y, Munier-Lehmann, H, Van Calenbergh, S, Savvides, S.N. | | 登録日 | 2020-04-23 | | 公開日 | 2020-09-02 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Endeavors towards transformation of M. tuberculosis thymidylate kinase (MtbTMPK) inhibitors into potential antimycobacterial agents.
Eur.J.Med.Chem., 206, 2020
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5NRN
 | | Mtb TMK crystal structure in complex with compound 3 | | 分子名称: | 5-methyl-1-[1-[(6-phenoxypyridin-2-yl)methyl]piperidin-4-yl]pyrimidine-2,4-dione, CHLORIDE ION, Thymidylate kinase | | 著者 | Merceron, R, Song, L, Munier-Lehmann, H, Van Calenbergh, S, Savvides, S. | | 登録日 | 2017-04-25 | | 公開日 | 2018-08-08 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Mtb TMK crystal structure in complex with compound LS3080
To Be Published
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5NRQ
 | | Mtb TMK crystal structure in complex with compound 33 | | 分子名称: | 1-[1-[[5-(3-chloranylphenoxy)pyridin-3-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione, CHLORIDE ION, Thymidylate kinase | | 著者 | Merceron, R, Song, L, Munier-Lehmann, H, Van Calenbergh, S, Savvides, S. | | 登録日 | 2017-04-25 | | 公開日 | 2018-08-08 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Mtb TMK crystal structure in complex with compound LS3112
To Be Published
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5NR7
 | | Mtb TMK crystal structure in complex with compound 43 | | 分子名称: | 1-[1-[[4-(3-chloranylphenoxy)quinolin-2-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione, CHLORIDE ION, Thymidylate kinase | | 著者 | Merceron, R, Song, L, Munier-Lehmann, H, Van Calenbergh, S, Savvides, S. | | 登録日 | 2017-04-22 | | 公開日 | 2018-03-21 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Structure Guided Lead Generation toward Nonchiral M. tuberculosis Thymidylate Kinase Inhibitors.
J. Med. Chem., 61, 2018
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5NQ5
 | | Mtb TMK crystal structure in complex with compound 1 | | 分子名称: | 5-methyl-1-[(3~{S})-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione, Thymidylate kinase | | 著者 | Merceron, R, Song, L, Munier-Lehmann, H, Van Calenbergh, S, Savvides, S. | | 登録日 | 2017-04-19 | | 公開日 | 2018-03-21 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | Structure Guided Lead Generation toward Nonchiral M. tuberculosis Thymidylate Kinase Inhibitors.
J. Med. Chem., 61, 2018
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1MRN
 | | CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE COMPLEXED WITH BISUBSTRATE INHIBITOR (TP5A) | | 分子名称: | MAGNESIUM ION, P1-(5'-ADENOSYL)P5-(5'-THYMIDYL)PENTAPHOSPHATE, SULFATE ION, ... | | 著者 | Haouz, A, Vanheusden, V, Munier-Lehmann, H, Froeyen, M, Herdewijn, P, Van Calenbergh, S, Delarue, M. | | 登録日 | 2002-09-18 | | 公開日 | 2003-01-07 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Enzymatic and structural analysis of inhibitors designed against Mycobacterium tuberculosis thymidylate kinase. New insights into the phosphoryl transfer mechanism.
J.Biol.Chem., 278, 2003
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5JBI
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC52 and manganese | | 分子名称: | 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, ... | | 著者 | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | 登録日 | 2016-04-13 | | 公開日 | 2016-08-24 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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5JO0
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC56 and manganese | | 分子名称: | 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, ... | | 著者 | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | 登録日 | 2016-05-01 | | 公開日 | 2016-08-24 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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5JNL
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC54 and manganese | | 分子名称: | 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, ... | | 著者 | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | 登録日 | 2016-04-30 | | 公開日 | 2016-08-24 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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5JC1
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC55 and manganese | | 分子名称: | 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, ... | | 著者 | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | 登録日 | 2016-04-14 | | 公開日 | 2016-08-24 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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5JAZ
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC51 and manganese | | 分子名称: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, FORMIC ACID, ... | | 著者 | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | 登録日 | 2016-04-12 | | 公開日 | 2016-08-24 | | 最終更新日 | 2016-09-28 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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5JMW
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC50 and manganese | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, ... | | 著者 | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | 登録日 | 2016-04-29 | | 公開日 | 2016-08-24 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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5JMP
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC57 and manganese | | 分子名称: | 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, ... | | 著者 | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | 登録日 | 2016-04-29 | | 公開日 | 2016-08-24 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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1OBH
 | | LEUCYL-TRNA SYNTHETASE FROM THERMUS THERMOPHILUS COMPLEXED WITH A PRE-TRANSFER EDITING SUBSTRATE ANALOGUE IN BOTH SYNTHETIC ACTIVE SITE AND EDITING SITE | | 分子名称: | LEUCYL-TRNA SYNTHETASE, MERCURY (II) ION, NORVALINE, ... | | 著者 | Cusack, S, Yaremchuk, A, Tukalo, M. | | 登録日 | 2003-01-31 | | 公開日 | 2003-05-09 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Structural and Mechanistic Basis of Pre- and Posttransfer Editing by Leucyl-tRNA Synthetase
Mol.Cell, 11, 2003
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1OBC
 | | LEUCYL-TRNA SYNTHETASE FROM THERMUS THERMOPHILUS COMPLEXED WITH A POST-TRANSFER EDITING SUBSTRATE ANALOGUE | | 分子名称: | 2'-AMINO-2'-DEOXYADENOSINE, LEUCINE, LEUCYL-TRNA SYNTHETASE, ... | | 著者 | Cusack, S, Yaremchuk, A, Tukalo, M. | | 登録日 | 2003-01-30 | | 公開日 | 2003-05-09 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structural and Mechanistic Basis of Pre- and Posttransfer Editing by Leucyl-tRNA Synthetase
Mol.Cell, 11, 2003
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3QUX
 | | Structure of the mouse CD1d-alpha-C-GalCer-iNKT TCR complex | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen-presenting glycoprotein CD1d1, ... | | 著者 | Li, Y, Girardi, E, Yu, E.D, Zajonc, D.M. | | 登録日 | 2011-02-24 | | 公開日 | 2011-06-29 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.91 Å) | | 主引用文献 | Galactose-modified iNKT cell agonists stabilized by an induced fit of CD1d prevent tumour metastasis.
Embo J., 30, 2011
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3QUZ
 | | Structure of the mouse CD1d-NU-alpha-GalCer-iNKT TCR complex | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen-presenting glycoprotein CD1d1, ... | | 著者 | Li, Y, Girardi, E, Yu, E.D, Zajonc, D.M. | | 登録日 | 2011-02-24 | | 公開日 | 2011-06-29 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Galactose-modified iNKT cell agonists stabilized by an induced fit of CD1d prevent tumour metastasis.
Embo J., 30, 2011
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3QUY
 | | Structure of the mouse CD1d-BnNH-GSL-1'-iNKT TCR complex | | 分子名称: | (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxy-octadecoxy]-3,4,5-trihydroxy-N-(phenylmethyl)oxane-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Li, Y, Girardi, E, Yu, E.D, Zajonc, D.M. | | 登録日 | 2011-02-24 | | 公開日 | 2011-06-29 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Galactose-modified iNKT cell agonists stabilized by an induced fit of CD1d prevent tumour metastasis.
Embo J., 30, 2011
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6OJP
 | | Structure of glycolipid alpha-GSA[8,6P] in complex with mouse CD1d | | 分子名称: | (5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(6-phenylhexyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen-presenting glycoprotein CD1d1, ... | | 著者 | Zajonc, D.M, Bitra, A. | | 登録日 | 2019-04-11 | | 公開日 | 2019-08-21 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.17 Å) | | 主引用文献 | A molecular switch in mouse CD1d modulates natural killer T cell activation by alpha-galactosylsphingamides.
J.Biol.Chem., 294, 2019
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6OOR
 | | Structure of 1B1 bound to mouse CD1d | | 分子名称: | Antibody 1B1 Heavy chain, Antibody 1B1 Light chain, Antigen-presenting glycoprotein CD1d1, ... | | 著者 | Ying, G, Zajonc, D.M. | | 登録日 | 2019-04-23 | | 公開日 | 2019-07-17 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Structural basis of NKT cell inhibition using the T-cell receptor-blocking anti-CD1d antibody 1B1.
J.Biol.Chem., 294, 2019
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3UBX
 | | Crystal structure of the mouse CD1d-C20:2-aGalCer-L363 mAb Fab complex | | 分子名称: | (11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Yu, E.D, Zajonc, D.M. | | 登録日 | 2011-10-25 | | 公開日 | 2011-11-16 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | Structural basis for the recognition of C20:2-alpha GalCer by the invariant natural killer T cell receptor-like antibody L363.
J.Biol.Chem., 287, 2012
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4F7E
 | | Crystal structure of bovine CD1d with bound C16:0-alpha-galactosyl ceramide | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-2-microglobulin, ... | | 著者 | Wang, J, Zajonc, D.M. | | 登録日 | 2012-05-15 | | 公開日 | 2012-11-14 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Crystal Structures of Bovine CD1d Reveal Altered αGalCer Presentation and a Restricted A' Pocket Unable to Bind Long-Chain Glycolipids.
Plos One, 7, 2012
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4F7C
 | | Crystal structure of bovine CD1d with bound C12-di-sulfatide | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-2-microglobulin, CD1D antigen, ... | | 著者 | Wang, J, Zajonc, D.M. | | 登録日 | 2012-05-15 | | 公開日 | 2012-11-14 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.864 Å) | | 主引用文献 | Crystal Structures of Bovine CD1d Reveal Altered αGalCer Presentation and a Restricted A' Pocket Unable to Bind Long-Chain Glycolipids.
Plos One, 7, 2012
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4Y6R
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, RC137, and manganese | | 分子名称: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplast, CHLORIDE ION, ... | | 著者 | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | 登録日 | 2015-02-13 | | 公開日 | 2015-04-01 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Synthesis and Bioactivity of beta-Substituted Fosmidomycin Analogues Targeting 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase.
J.Med.Chem., 58, 2015
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4Y6S
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, RC134, and manganese | | 分子名称: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplast, MANGANESE (II) ION, ... | | 著者 | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | 登録日 | 2015-02-13 | | 公開日 | 2015-04-01 | | 最終更新日 | 2015-04-22 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Synthesis and Bioactivity of beta-Substituted Fosmidomycin Analogues Targeting 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase.
J.Med.Chem., 58, 2015
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