8DT5
| X-ray structure of human acetylcholinesterase ternary complex with paraoxon and oxime RS170B (POX-hAChE-RS170B) | Descriptor: | 4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium, Acetylcholinesterase, DIETHYL PHOSPHONATE, ... | Authors: | Kovalevsky, A.Y, Gerlits, O, Radic, Z. | Deposit date: | 2022-07-25 | Release date: | 2022-11-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | 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) | Descriptor: | 1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium}, Acetylcholinesterase, DIETHYL PHOSPHONATE, ... | Authors: | Kovalevsky, A.Y, Gerlits, O, Radic, Z. | Deposit date: | 2022-07-25 | Release date: | 2022-11-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | 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) | Descriptor: | 1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium}, Acetylcholinesterase, GLYCEROL, ... | Authors: | Kovalevsky, A.Y, Gerlits, O, Radic, Z. | Deposit date: | 2022-07-25 | Release date: | 2022-11-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.207 Å) | Cite: | 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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4PDJ
| Neutron crystal Structure of E.coli Dihydrofolate Reductase complexed with folate and NADP+ | Descriptor: | DIHYDROFOLIC ACID, Dihydrofolate reductase, MANGANESE (II) ION, ... | Authors: | Wan, Q, Kovalevsky, A.Y, Wilson, M, Langan, P, Dealwis, C, Bennett, B. | Deposit date: | 2014-04-18 | Release date: | 2015-04-15 | Last modified: | 2024-04-03 | Method: | NEUTRON DIFFRACTION (1.599 Å), X-RAY DIFFRACTION | Cite: | Toward resolving the catalytic mechanism of dihydrofolate reductase using neutron and ultrahigh-resolution X-ray crystallography. Proc.Natl.Acad.Sci.USA, 111, 2014
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4QEE
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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 | Descriptor: | L-arabinose, NICKEL (II) ION, Xylose isomerase | Authors: | Kovalevsky, A.Y, Langan, P. | Deposit date: | 2014-05-14 | Release date: | 2014-09-03 | Last modified: | 2024-02-28 | Method: | NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION | Cite: | 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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4QEH
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4QE1
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4QDP
| Joint X-ray and neutron structure of Streptomyces rubiginosus D-xylose isomerase in complex with two Cd2+ ions and cyclic beta-L-arabinose | Descriptor: | CADMIUM ION, Xylose isomerase, beta-L-arabinopyranose | Authors: | Kovalevsky, A.Y, Langan, P. | Deposit date: | 2014-05-14 | Release date: | 2014-09-03 | Last modified: | 2024-02-28 | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | Cite: | 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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5T8H
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5VK7
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5VJZ
| Joint X-ray/neutron structure of aspartate aminotransferase with alpha-methyl-aspartate at pH 7.5 | Descriptor: | 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID, Aspartate aminotransferase, cytoplasmic | Authors: | Dajnowicz, S, Kovalevsky, A.Y, Mueser, T.C. | Deposit date: | 2017-04-20 | Release date: | 2017-11-01 | Last modified: | 2022-03-16 | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | Cite: | Direct visualization of critical hydrogen atoms in a pyridoxal 5'-phosphate enzyme. Nat Commun, 8, 2017
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5EBJ
| Joint X-ray/neutron structure of reversibly photoswitching chromogenic protein, Dathail | Descriptor: | photoswitching chromogenic protein | Authors: | Kovalevsky, A.Y, Langan, P.S, Bradbury, A.R.M. | Deposit date: | 2015-10-19 | Release date: | 2016-04-06 | Last modified: | 2023-11-15 | Method: | NEUTRON DIFFRACTION (2.5 Å), X-RAY DIFFRACTION | Cite: | Evolution and characterization of a new reversibly photoswitching chromogenic protein, Dathail. J.Mol.Biol., 428, 2016
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5ZO0
| Neutron structure of xylanase at pD5.4 | Descriptor: | Endo-1,4-beta-xylanase 2 | Authors: | Wan, Q, Li, Z.H. | Deposit date: | 2018-04-12 | Release date: | 2019-05-15 | Last modified: | 2023-11-22 | Method: | NEUTRON DIFFRACTION (1.648 Å) | Cite: | Neutron structure of xylanase at pD5.4 To be published
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5ZKZ
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5ZIW
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5ZII
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7TUR
| Joint X-ray/neutron structure of aspastate aminotransferase (AAT) in complex with pyridoxamine 5'-phosphate (PMP) | Descriptor: | 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID, 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, Aspartate aminotransferase, ... | Authors: | Drago, V.N, Kovalevsky, A.Y, Dajnowicz, S, Mueser, T.C. | Deposit date: | 2022-02-03 | Release date: | 2022-09-28 | Last modified: | 2023-10-25 | Method: | NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION | Cite: | An N⋯H⋯N low-barrier hydrogen bond preorganizes the catalytic site of aspartate aminotransferase to facilitate the second half-reaction. Chem Sci, 13, 2022
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7N6V
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7N6X
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7N6T
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4QXK
| Joint X-ray/neutron structure of PKGIbeta in complex with cGMP | Descriptor: | CYCLIC GUANOSINE MONOPHOSPHATE, SODIUM ION, cGMP-dependent protein kinase 1 | Authors: | Kim, C, Gerlits, O, Kovalevsky, A, Huang, G.Y. | Deposit date: | 2014-07-21 | Release date: | 2014-11-12 | Last modified: | 2024-02-28 | Method: | NEUTRON DIFFRACTION (2.2 Å), X-RAY DIFFRACTION | Cite: | Neutron Diffraction Reveals Hydrogen Bonds Critical for cGMP-Selective Activation: Insights for cGMP-Dependent Protein Kinase Agonist Design. Biochemistry, 53, 2014
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5TOQ
| High resolution crystal structure of AAT | Descriptor: | Aspartate aminotransferase, cytoplasmic | Authors: | Mueser, T.C, Dajnowicz, S, Kovalevsky, A. | Deposit date: | 2016-10-18 | Release date: | 2017-03-01 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Direct evidence that an extended hydrogen-bonding network influences activation of pyridoxal 5'-phosphate in aspartate aminotransferase. J. Biol. Chem., 292, 2017
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