7Z24
 
 | | Cryo-EM structure of HIV-1 reverse transcriptase with a DNA aptamer in complex with nevirapine | | 分子名称: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, DNA (38-mer), Reverse transcriptase/ribonuclease H | | 著者 | Singh, A.K, Das, K. | | 登録日 | 2022-02-25 | | 公開日 | 2022-07-20 | | 最終更新日 | 2024-07-17 | | 実験手法 | ELECTRON MICROSCOPY (3.32 Å) | | 主引用文献 | Cryo-EM structures of wild-type and E138K/M184I mutant HIV-1 RT/DNA complexed with inhibitors doravirine and rilpivirine.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7Z29
 | | Cryo-EM structure of NNRTI resistant M184I/E138K mutant HIV-1 reverse transcriptase with a DNA aptamer in complex with nevirapine | | 分子名称: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, DNA (38-MER), Reverse transcriptase/ribonuclease H, ... | | 著者 | Singh, A.K, Das, K. | | 登録日 | 2022-02-26 | | 公開日 | 2022-07-20 | | 最終更新日 | 2024-07-17 | | 実験手法 | ELECTRON MICROSCOPY (3.38 Å) | | 主引用文献 | Cryo-EM structures of wild-type and E138K/M184I mutant HIV-1 RT/DNA complexed with inhibitors doravirine and rilpivirine.
Proc.Natl.Acad.Sci.USA, 119, 2022
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3GUR
 | | Crystal Structure of mu class glutathione S-transferase (GSTM2-2) in complex with glutathione and 6-(7-Nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol (NBDHEX) | | 分子名称: | 1,2-ETHANEDIOL, GLUTATHIONE, Glutathione S-transferase Mu 2, ... | | 著者 | Federici, L, Lo Sterzo, C, Di Matteo, A, Scaloni, F, Federici, G, Caccuri, A.M. | | 登録日 | 2009-03-30 | | 公開日 | 2009-10-27 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structural basis for the binding of the anticancer compound 6-(7-nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol to human glutathione s-transferases
Cancer Res., 69, 2009
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5C25
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 6-((4-((4-cyanophenyl)amino)-1,3,5-triazin-2-yl)amino)-5,7-dimethyl-2-naphthonitrile (JLJ639), a Non-nucleoside Inhibitor | | 分子名称: | 6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7- dimethyl-2-naphthonitrile, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | | 著者 | Chan, A.H, Frey, K.M, Anderson, K.S. | | 登録日 | 2015-06-15 | | 公開日 | 2015-07-29 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.841 Å) | | 主引用文献 | Discovery and crystallography of bicyclic arylaminoazines as potent inhibitors of HIV-1 reverse transcriptase.
Bioorg.Med.Chem.Lett., 25, 2015
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5C24
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 7-((4-((4-cyanophenyl)amino)-1,3,5-triazin-2-yl)amino)-6,8-dimethylindolizine-2-carbonitrile (JLJ605), a non-nucleoside inhibitor | | 分子名称: | 6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7-dimethylindolizine-2-carbonitrile, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | | 著者 | Frey, K.M, Anderson, K.S. | | 登録日 | 2015-06-15 | | 公開日 | 2015-07-29 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Discovery and crystallography of bicyclic arylaminoazines as potent inhibitors of HIV-1 reverse transcriptase.
Bioorg.Med.Chem.Lett., 25, 2015
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6AEF
 | | PapA2 acyl transferase | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, Trehalose-2-sulfate acyltransferase PapA2, ... | | 著者 | Chaudhary, S, Rao, V, Panchal, V. | | 登録日 | 2018-08-04 | | 公開日 | 2019-06-05 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | | 主引用文献 | A novel mutation alters the stability of PapA2 resulting in the complete abrogation of sulfolipids in clinical mycobacterial strains.
Faseb Bioadv, 1, 2019
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4JBX
 | | Crystal structure of thymidine kinase from Herpes simplex virus type 1 in complex with SK-78 | | 分子名称: | 1,2-ETHANEDIOL, 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-1,5-dimethylpyrimidine-2,4(1H,3H)-dione, SULFATE ION, ... | | 著者 | Pernot, L, Novakovic, I, Westermaier, Y, Perozzo, R, Raic-Malic, S, Scapozza, L. | | 登録日 | 2013-02-20 | | 公開日 | 2013-03-06 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | New thymine derivatives as HSV1-TK ligand for the development of PET imaging tracer
To be Published
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4JBY
 | | Crystal structure of thymidine kinase from Herpes simplex virus type 1 in complex with F-SK78 | | 分子名称: | 1,2-ETHANEDIOL, 6-[(1Z)-3-fluoro-2-(hydroxymethyl)prop-1-en-1-yl]-1,5-dimethylpyrimidine-2,4(1H,3H)-dione, SULFATE ION, ... | | 著者 | Pernot, L, Novakovic, I, Westermaier, Y, Perozzo, R, Raic-Malic, S, Scapozza, L. | | 登録日 | 2013-02-20 | | 公開日 | 2013-03-06 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | New thymine derivatives as HSV1-TK ligand for the development of PET imaging tracer
To be Published
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7WJ9
 | | Crystal structure of Lactococcus lactis subsp. cremoris GH31 alpha-1,3-glucosidase, P21 space group | | 分子名称: | 1,2-ETHANEDIOL, Alpha-xylosidase, Xylitol | | 著者 | Ikegaya, M, Miyazaki, T. | | 登録日 | 2022-01-06 | | 公開日 | 2022-03-30 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Structural basis of the strict specificity of a bacterial GH31 alpha-1,3-glucosidase for nigerooligosaccharides.
J.Biol.Chem., 298, 2022
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1X9D
 | | Crystal Structure Of Human Class I alpha-1,2-Mannosidase In Complex With Thio-Disaccharide Substrate Analogue | | 分子名称: | 1,4-BUTANEDIOL, CALCIUM ION, Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, ... | | 著者 | Karaveg, K, Tempel, W, Liu, Z.J, Siriwardena, A, Moremen, K.W, Wang, B.C. | | 登録日 | 2004-08-20 | | 公開日 | 2005-02-22 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | | 主引用文献 | Mechanism of class 1 (glycosylhydrolase family 47) {alpha}-mannosidases involved in N-glycan processing and endoplasmic reticulum quality control.
J.Biol.Chem., 280, 2005
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7CVR
 | | Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in complex with (S)-1-Tetralylamine | | 分子名称: | (1~{S})-1,2,3,4-tetrahydronaphthalen-1-amine, (2S)-3-phenyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]carbonylamino]propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, ... | | 著者 | Stanfield, J.K, Sugimoto, H, Shoji, O. | | 登録日 | 2020-08-26 | | 公開日 | 2021-09-01 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in complex with (S)-1-Tetralylamine at 1.60 Angstrom Resolution
To Be Published
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7XJ4
 | | Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with nitrofuran methoxy(methoxycarbonyl)phenyl ester | | 分子名称: | MANGANESE (II) ION, Reverse Transcriptase RNase H domain, S-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl] 5-nitrothiophene-2-carbothioate, ... | | 著者 | Lu, H, Komukai, Y, Usami, K, Guo, Y, Qiao, X, Nukaga, M, Hoshino, T. | | 登録日 | 2022-04-15 | | 公開日 | 2022-04-27 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity.
J.Chem.Inf.Model., 62, 2022
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7Y3S
 | | Controlling fibrosis using compound with novel binding mode to prolyl-tRNA synthetase 1 | | 分子名称: | 1-(6-bromanyl-7-methyl-imidazo[4,5-b]pyridin-3-yl)-3-[(2R,3S)-3-oxidanylpiperidin-2-yl]propan-2-one, ADENOSINE-5'-TRIPHOSPHATE, Bifunctional glutamate/proline--tRNA ligase, ... | | 著者 | Kim, S, Yoon, I, Son, J, Park, S, Hwang, K.Y. | | 登録日 | 2022-06-12 | | 公開日 | 2023-07-05 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Control of fibrosis with enhanced safety via asymmetric inhibition of prolyl-tRNA synthetase 1.
Embo Mol Med, 15, 2023
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3GB6
 | | Structure of Giardia fructose-1,6-biphosphate aldolase D83A mutant in complex with fructose-1,6-bisphosphate | | 分子名称: | 1,6-di-O-phosphono-D-fructose, Fructose-bisphosphate aldolase, ZINC ION | | 著者 | Galkin, A, Herzberg, O. | | 登録日 | 2009-02-18 | | 公開日 | 2009-03-31 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural insights into the substrate binding and stereoselectivity of giardia fructose-1,6-bisphosphate aldolase.
Biochemistry, 48, 2009
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3G2L
 | | Crystal structure of 1-(beta-D-glucopyranosyl)-4-substituted-1,2,3-triazoles in complex with glycogen phosphorylase | | 分子名称: | 1-beta-D-glucopyranosyl-4-naphthalen-1-yl-1H-1,2,3-triazole, Glycogen phosphorylase, muscle form | | 著者 | Chrysina, E.D, Bokor, E, Alexacou, K.-M, Charavgi, M.-D, Oikonomakos, G.N, Zographos, S.E, Leonidas, D.D, Oikonomakos, N.G, Somsak, L. | | 登録日 | 2009-01-31 | | 公開日 | 2010-02-16 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Amide-1,2,3-triazole bioisosterism: the glycogen phosphorylase case
Tetrahedron: Asymmetry, 20, 2009
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6N1M
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3G2K
 | | Crystal structure of 1-(beta-D-glucopyranosyl)-4-substituted-1,2,3-triazole | | 分子名称: | 1-beta-D-glucopyranosyl-4-naphthalen-2-yl-1H-1,2,3-triazole, Glycogen phosphorylase, muscle form | | 著者 | Chrysina, E.D, Bokor, E, Alexacou, K.-M, Charavgi, M.-D, Oikonomakos, G.N, Zographos, S.E, Leonidas, D.D, Oikonomakos, N.G, Somsak, L. | | 登録日 | 2009-01-31 | | 公開日 | 2010-02-16 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Amide-1,2,3-triazole bioisosterism: the glycogen phosphorylase case
Tetrahedron: Asymmetry, 20, 2009
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3GAY
 | | Structure of Giardia fructose-1,6-biphosphate aldolase in complex with tagatose-1,6-biphosphate | | 分子名称: | 1,6-di-O-phosphono-D-tagatose, Fructose-bisphosphate aldolase, ZINC ION | | 著者 | Galkin, A, Herzberg, O. | | 登録日 | 2009-02-18 | | 公開日 | 2009-03-31 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structural insights into the substrate binding and stereoselectivity of giardia fructose-1,6-bisphosphate aldolase.
Biochemistry, 48, 2009
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6CKT
 | | Crystal structure of 2,3,4,5-tetrahydropyridine-2,6-dicarboxylate N-succinyltransferase from Legionella pneumophila Philadelphia 1 | | 分子名称: | 1,2-ETHANEDIOL, 2,3,4,5-tetrahydropyridine-2,6-dicarboxylate N-succinyltransferase | | 著者 | Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | 登録日 | 2018-02-28 | | 公開日 | 2018-03-21 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Crystal structure of 2,3,4,5-tetrahydropyridine-2,6-dicarboxylate N-succinyltransferase from Legionella pneumophila Philadelphia 1
to be published
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4JPG
 | | 2-((1H-benzo[d]imidazol-1-yl)methyl)-4H-pyrido[1,2-a]pyrimidin-4-ones as Novel PKM2 Activators | | 分子名称: | 1,6-di-O-phosphono-beta-D-fructofuranose, 2-(1H-benzimidazol-1-ylmethyl)-4H-pyrido[1,2-a]pyrimidin-4-one, Pyruvate kinase isozymes M1/M2 | | 著者 | Greasley, S.E, Hickey, M, Phonephaly, H, Cronin, C. | | 登録日 | 2013-03-19 | | 公開日 | 2013-05-22 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | | 主引用文献 | Discovery of 2-((1H-benzo[d]imidazol-1-yl)methyl)-4H-pyrido[1,2-a]pyrimidin-4-ones as novel PKM2 activators.
Bioorg.Med.Chem.Lett., 23, 2013
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7D0T
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6CQA
 | | E. coli DHFR complex with inhibitor AMPQD | | 分子名称: | 7-[(3-aminophenyl)methyl]-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine, Dihydrofolate reductase, SULFATE ION | | 著者 | Cao, H, Rodrigues, J, Benach, J, Wasserman, S, Morisco, L, Koss, J, Shakhnovich, E, Skolnick, J. | | 登録日 | 2018-03-14 | | 公開日 | 2019-01-09 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | The crystal structure of a tetrahydrofolate-bound dihydrofolate reductase reveals the origin of slow product release.
Commun Biol, 1, 2018
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1W8S
 | | The mechanism of the Schiff Base Forming Fructose-1,6-bisphosphate Aldolase: Structural analysis of reaction intermediates | | 分子名称: | 1,6-di-O-phosphono-beta-D-fructofuranose, FRUCTOSE-BISPHOSPHATE ALDOLASE CLASS I | | 著者 | Lorentzen, E, Hensel, R, Siebers, B, Pohl, E. | | 登録日 | 2004-09-27 | | 公開日 | 2005-03-23 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Mechanism of the Schiff base forming fructose-1,6-bisphosphate aldolase: structural analysis of reaction intermediates.
Biochemistry, 44, 2005
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4IG3
 | | HIV-1 reverse transcriptase with bound fragment near Knuckles site | | 分子名称: | (5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | | 著者 | Bauman, J.D, Patel, D, Arnold, E. | | 登録日 | 2012-12-15 | | 公開日 | 2013-02-06 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
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5CLM
 | | 1,4-Oxazine BACE1 inhibitors | | 分子名称: | Beta-secretase 1, CHLORIDE ION, IODIDE ION, ... | | 著者 | Rombouts, F, Tresadern, G, Delgado, O, Martinez Lamenca, C, Van Gool, M, Garcia-Molina, A, Alonso De Diego, S, Oehlrich, D, Prokopcova, H, Alonso, J.M, Austin, N, Borghys, H, Van Brandt, S, Surkyn, M, De Cleyn, M, Vos, A, Alexander, R, MacDonald, G, Moechars, D, Trabanco, A, Gijsen, H. | | 登録日 | 2015-07-16 | | 公開日 | 2015-09-30 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | | 主引用文献 | 1,4-Oxazine beta-Secretase 1 (BACE1) Inhibitors: From Hit Generation to Orally Bioavailable Brain Penetrant Leads.
J.Med.Chem., 58, 2015
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