4IAF
 
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4IAC
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4IAI
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4IAD
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4IAZ
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4DUO
 | | Room-temperature X-ray structure of D-Xylose Isomerase in complex with 2Mg2+ ions and xylitol at pH 7.7 | | 分子名称: | MAGNESIUM ION, Xylitol, Xylose isomerase | | 著者 | Kovalevsky, A.Y, Hanson, L, Langan, P. | | 登録日 | 2012-02-22 | | 公開日 | 2012-08-29 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Inhibition of D-xylose isomerase by polyols: atomic details by joint X-ray/neutron crystallography.
Acta Crystallogr.,Sect.D, 68, 2012
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4DVO
 | | Room-temperature joint X-ray/neutron structure of D-xylose isomerase in complex with 2Ni2+ and per-deuterated D-sorbitol at pH 5.9 | | 分子名称: | NICKEL (II) ION, Xylose isomerase, sorbitol | | 著者 | Kovalevsky, A.Y, Hanson, L, Langan, P. | | 登録日 | 2012-02-23 | | 公開日 | 2012-08-29 | | 最終更新日 | 2024-02-28 | | 実験手法 | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | | 主引用文献 | Inhibition of D-xylose isomerase by polyols: atomic details by joint X-ray/neutron crystallography.
Acta Crystallogr.,Sect.D, 68, 2012
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4XQD
 | | X-ray structure analysis of xylanase-WT at pH4.0 | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Endo-1,4-beta-xylanase 2, IODIDE ION | | 著者 | Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y. | | 登録日 | 2015-01-19 | | 公開日 | 2015-09-23 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography.
Proc.Natl.Acad.Sci.USA, 112, 2015
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4XQW
 | | X-ray structure analysis of xylanase-N44E with MES at pH6.0 | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Endo-1,4-beta-xylanase 2, IODIDE ION | | 著者 | Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y. | | 登録日 | 2015-01-20 | | 公開日 | 2015-09-23 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography.
Proc.Natl.Acad.Sci.USA, 112, 2015
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4XPV
 | | Neutron and X-ray structure analysis of xylanase: N44D at pH6 | | 分子名称: | Endo-1,4-beta-xylanase 2, IODIDE ION | | 著者 | Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y. | | 登録日 | 2015-01-18 | | 公開日 | 2015-09-30 | | 最終更新日 | 2023-09-27 | | 実験手法 | NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION | | 主引用文献 | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography.
Proc.Natl.Acad.Sci.USA, 112, 2015
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4S2D
 | | Joint X-ray/neutron structure of Trichoderma reesei xylanase II in complex with MES at pH 5.7 | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Endo-1,4-beta-xylanase 2, IODIDE ION | | 著者 | Kovalevsky, A.Y, Wan, Q, Langan, P. | | 登録日 | 2015-01-20 | | 公開日 | 2015-09-23 | | 最終更新日 | 2019-12-25 | | 実験手法 | NEUTRON DIFFRACTION (1.6 Å), X-RAY DIFFRACTION | | 主引用文献 | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography.
Proc.Natl.Acad.Sci.USA, 112, 2015
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4XQ4
 | | X-ray structure analysis of xylanase - N44D | | 分子名称: | Endo-1,4-beta-xylanase 2, IODIDE ION | | 著者 | Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y. | | 登録日 | 2015-01-19 | | 公開日 | 2015-09-23 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography.
Proc.Natl.Acad.Sci.USA, 112, 2015
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5JPC
 | | Joint X-ray/neutron structure of MTAN complex with Formycin A | | 分子名称: | (1S)-1-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-D-ribitol, Aminodeoxyfutalosine nucleosidase | | 著者 | Banco, M.T, Kovalevsky, A.Y, Ronning, D.R. | | 登録日 | 2016-05-03 | | 公開日 | 2016-11-16 | | 最終更新日 | 2024-03-06 | | 実験手法 | NEUTRON DIFFRACTION (2.5 Å), X-RAY DIFFRACTION | | 主引用文献 | Neutron structures of the Helicobacter pylori 5'-methylthioadenosine nucleosidase highlight proton sharing and protonation states.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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5K1Z
 | | Joint X-ray/neutron structure of MTAN complex with p-ClPh-Thio-DADMe-ImmA | | 分子名称: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-chlorophenyl)sulfanyl]methyl}pyrrolidin-3-ol, Aminodeoxyfutalosine nucleosidase | | 著者 | Banco, M.T, Kovalevsky, A.Y, Ronning, D.R. | | 登録日 | 2016-05-18 | | 公開日 | 2016-11-16 | | 最終更新日 | 2024-03-06 | | 実験手法 | NEUTRON DIFFRACTION (2.6 Å), X-RAY DIFFRACTION | | 主引用文献 | Neutron structures of the Helicobacter pylori 5'-methylthioadenosine nucleosidase highlight proton sharing and protonation states.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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8DLB
 | | Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z2799209083 | | 分子名称: | 1-[(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one, 3C-like proteinase | | 著者 | Kovalevsky, A.Y, Coates, L, Kneller, D.W. | | 登録日 | 2022-07-07 | | 公開日 | 2023-05-17 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2.
J.Chem.Inf.Model., 63, 2023
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8DL9
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7LB7
 | | Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with Telaprevir | | 分子名称: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, 3C-like proteinase | | 著者 | Kovalevsky, A.Y, Kneller, D.W, Coates, L. | | 登録日 | 2021-01-07 | | 公開日 | 2021-01-20 | | 最終更新日 | 2024-04-03 | | 実験手法 | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | | 主引用文献 | Direct Observation of Protonation State Modulation in SARS-CoV-2 Main Protease upon Inhibitor Binding with Neutron Crystallography.
J.Med.Chem., 64, 2021
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5CCD
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5CCE
 | | Joint X-ray/neutron structure of wild type MTAN complexed with SRH and adenine | | 分子名称: | 5'-Methylthioadenosine Nucleosidase, ADENINE, S-ribosylhomocysteine, ... | | 著者 | Banco, M.T, Kovalevsky, A.Y, Ronning, D.R. | | 登録日 | 2015-07-02 | | 公開日 | 2016-11-16 | | 最終更新日 | 2023-09-27 | | 実験手法 | NEUTRON DIFFRACTION (2.5 Å), X-RAY DIFFRACTION | | 主引用文献 | Neutron structures of the Helicobacter pylori 5'-methylthioadenosine nucleosidase highlight proton sharing and protonation states.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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5E5K
 | | Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 4.3 | | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, HIV-1 protease | | 著者 | Kovalevsky, A.Y, Das, A. | | 登録日 | 2015-10-08 | | 公開日 | 2016-05-04 | | 最終更新日 | 2024-03-06 | | 実験手法 | NEUTRON DIFFRACTION (1.75 Å), X-RAY DIFFRACTION | | 主引用文献 | Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site.
Angew.Chem.Int.Ed.Engl., 55, 2016
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3X2W
 | | Michaelis complex of cAMP-dependent Protein Kinase Catalytic Subunit | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, CARBONATE ION, MAGNESIUM ION, ... | | 著者 | Das, A, Langan, P, Gerlits, O, Kovalevsky, A.Y, Heller, W.T. | | 登録日 | 2015-01-02 | | 公開日 | 2015-12-16 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Protein Kinase A Catalytic Subunit Primed for Action: Time-Lapse Crystallography of Michaelis Complex Formation.
Structure, 23, 2015
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3X2V
 | | Michaelis-like complex of cAMP-dependent Protein Kinase Catalytic Subunit | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, CARBONATE ION, MAGNESIUM ION, ... | | 著者 | Das, A, Langan, P, Gerlits, O, Kovalevsky, A.Y, Heller, W.T. | | 登録日 | 2015-01-02 | | 公開日 | 2015-12-16 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | Protein Kinase A Catalytic Subunit Primed for Action: Time-Lapse Crystallography of Michaelis Complex Formation.
Structure, 23, 2015
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3X2U
 | | Michaelis-like initial complex of cAMP-dependent Protein Kinase Catalytic Subunit. | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Substrate Peptide, ... | | 著者 | Das, A, Langan, P, Gerlits, O, Kovalevsky, A.Y, Heller, W.T. | | 登録日 | 2015-01-02 | | 公開日 | 2015-12-16 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Protein Kinase A Catalytic Subunit Primed for Action: Time-Lapse Crystallography of Michaelis Complex Formation.
Structure, 23, 2015
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5E5J
 | | Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 6.0 | | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | | 著者 | Kovalevsky, A.Y, Gerlits, O.O. | | 登録日 | 2015-10-08 | | 公開日 | 2016-05-04 | | 最終更新日 | 2024-03-06 | | 実験手法 | NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION | | 主引用文献 | Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5KB3
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