3KBJ
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3KCO
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3KBN
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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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3EC0
| High Resolution HIV-2 Protease Structure in Complex with Antiviral Inhibitor GRL-06579A | 分子名称: | (3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL (2S,3S)-3-HYDROXY-4-(4-(HYDROXYMETHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, CHLORIDE ION, IMIDAZOLE, ... | 著者 | Kovalevsky, A.Y, Weber, I.T. | 登録日 | 2008-08-28 | 公開日 | 2008-09-16 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.18 Å) | 主引用文献 | Structural evidence for effectiveness of darunavir and two related antiviral inhibitors against HIV-2 protease J.Mol.Biol., 384, 2008
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3EBZ
| High Resolution HIV-2 Protease Structure in Complex with Clinical Drug Darunavir | 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, CHLORIDE ION, IMIDAZOLE, ... | 著者 | Kovalevsky, A.Y, Weber, I.T. | 登録日 | 2008-08-28 | 公開日 | 2008-09-16 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Structural evidence for effectiveness of darunavir and two related antiviral inhibitors against HIV-2 protease J.Mol.Biol., 384, 2008
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3ECG
| High Resolution HIV-2 Protease Structure in Complex with Antiviral Inhibitor GRL-98065 | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, CHLORIDE ION, IMIDAZOLE, ... | 著者 | Kovalevsky, A.Y, Weber, I.T. | 登録日 | 2008-08-29 | 公開日 | 2008-09-16 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.18 Å) | 主引用文献 | Structural evidence for effectiveness of darunavir and two related antiviral inhibitors against HIV-2 protease J.Mol.Biol., 384, 2008
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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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8DT5
| X-ray structure of human acetylcholinesterase ternary complex with paraoxon and oxime RS170B (POX-hAChE-RS170B) | 分子名称: | 4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium, Acetylcholinesterase, DIETHYL PHOSPHONATE, ... | 著者 | Kovalevsky, A.Y, Gerlits, O, Radic, Z. | 登録日 | 2022-07-25 | 公開日 | 2022-11-02 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Structural and dynamic effects of paraoxon binding to human acetylcholinesterase by X-ray crystallography and inelastic neutron scattering. Structure, 30, 2022
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8DT2
| X-ray structure of human acetylcholinesterase inhibited by paraoxon (POX-hAChE) | 分子名称: | Acetylcholinesterase, DIETHYL PHOSPHONATE, DIMETHYL SULFOXIDE, ... | 著者 | Kovalevsky, A.Y, Gerlits, O, Radic, Z. | 登録日 | 2022-07-25 | 公開日 | 2022-11-02 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.803 Å) | 主引用文献 | Structural and dynamic effects of paraoxon binding to human acetylcholinesterase by X-ray crystallography and inelastic neutron scattering. Structure, 30, 2022
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8DT7
| X-ray structure of human acetylcholinesterase in complex with oxime MMB4 (hAChE-MMB4) | 分子名称: | 1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium}, Acetylcholinesterase, GLYCEROL, ... | 著者 | Kovalevsky, A.Y, Gerlits, O, Radic, Z. | 登録日 | 2022-07-25 | 公開日 | 2022-11-02 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.207 Å) | 主引用文献 | Structural and dynamic effects of paraoxon binding to human acetylcholinesterase by X-ray crystallography and inelastic neutron scattering. Structure, 30, 2022
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8DT4
| X-ray structure of human acetylcholinesterase ternary complex with paraoxon and oxime MMB4 (POX-hAChE-MMB4) | 分子名称: | 1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium}, Acetylcholinesterase, DIETHYL PHOSPHONATE, ... | 著者 | Kovalevsky, A.Y, Gerlits, O, Radic, Z. | 登録日 | 2022-07-25 | 公開日 | 2022-11-02 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Structural and dynamic effects of paraoxon binding to human acetylcholinesterase by X-ray crystallography and inelastic neutron scattering. Structure, 30, 2022
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3CWH
| D-xylose Isomerase in complex with linear product, per-deuterated xylulose | 分子名称: | D-XYLULOSE, HYDROXIDE ION, MAGNESIUM ION, ... | 著者 | Kovalevsky, A.Y, Langan, P, Glusker, J.P. | 登録日 | 2008-04-21 | 公開日 | 2008-08-05 | 最終更新日 | 2023-08-30 | 実験手法 | NEUTRON DIFFRACTION (2.2 Å) | 主引用文献 | Hydrogen location in stages of an enzyme-catalyzed reaction: time-of-flight neutron structure of D-xylose isomerase with bound D-xylulose Biochemistry, 47, 2008
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4HKW
| Crystal Structures of Mutant Endo-beta-1,4-xylanase II Complexed with Substrate and Products | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, Endo-1,4-beta-xylanase 2, ... | 著者 | Kovalevsky, A.Y, Wan, Q, Langan, P, Coates, L. | 登録日 | 2012-10-15 | 公開日 | 2014-01-08 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes: implications for the catalytic mechanism. Acta Crystallogr.,Sect.D, 70, 2014
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5T8H
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5EBJ
| Joint X-ray/neutron structure of reversibly photoswitching chromogenic protein, Dathail | 分子名称: | photoswitching chromogenic protein | 著者 | Kovalevsky, A.Y, Langan, P.S, Bradbury, A.R.M. | 登録日 | 2015-10-19 | 公開日 | 2016-04-06 | 最終更新日 | 2023-11-15 | 実験手法 | NEUTRON DIFFRACTION (2.5 Å), X-RAY DIFFRACTION | 主引用文献 | Evolution and characterization of a new reversibly photoswitching chromogenic protein, Dathail. J.Mol.Biol., 428, 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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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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4QDW
| Joint X-ray and neutron structure of Streptomyces rubiginosus D-xylose isomerase in complex with two Ni2+ ions and linear L-arabinose | 分子名称: | L-arabinose, NICKEL (II) ION, Xylose isomerase | 著者 | Kovalevsky, A.Y, Langan, P. | 登録日 | 2014-05-14 | 公開日 | 2014-09-03 | 最終更新日 | 2024-02-28 | 実験手法 | NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION | 主引用文献 | L-Arabinose Binding, Isomerization, and Epimerization by D-Xylose Isomerase: X-Ray/Neutron Crystallographic and Molecular Simulation Study. Structure, 22, 2014
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4QE5
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4QE4
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4QEE
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4QEH
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