5R42
| Crystal Structure of deuterated gamma-Chymotrypsin at pH 7.5, room temperature | Descriptor: | IODIDE ION, gamma-Chymotrypsin, peptide SWPW, ... | Authors: | Kreinbring, C.A, Wilson, M.A, Kovalevsky, A.Y, Blakeley, M.P, Fisher, S.Z, Lazar, L.M, Moulin, A.G, Novak, W.R, Petsko, G.A, Ringe, D. | Deposit date: | 2020-02-18 | Release date: | 2021-09-01 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Study To be published
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5R44
| Crystal Structure of gamma-Chymotrypsin at pH 7.5, room temperature | Descriptor: | Chymotrypsinogen A, IODIDE ION, peptide SWPW, ... | Authors: | Kreinbring, C.A, Wilson, M.A, Kovalevsky, A.Y, Blakeley, M.P, Fisher, S.Z, Lazar, L.M, Moulin, A.G, Novak, W.R, Petsko, G.A, Ringe, D. | Deposit date: | 2020-02-18 | Release date: | 2021-09-01 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Study To be published
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5R4C
| Crystal Structure of gamma-Chymotrypsin at pH 9, room temperature | Descriptor: | IODIDE ION, SULFATE ION, gamma-chymotrypsin, ... | Authors: | Kreinbring, C.A, Wilson, M.A, Kovalevsky, A.Y, Blakeley, M.P, Fisher, S.Z, Lazar, L.M, Moulin, A.G, Novak, W.R, Petsko, G.A, Ringe, D. | Deposit date: | 2020-02-18 | Release date: | 2021-09-01 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Study To be published
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5R4B
| Crystal Structure of deuterated gamma-Chymotrypsin at pH 9, cryo temperature | Descriptor: | IODIDE ION, SULFATE ION, gamma-chymotrypsin, ... | Authors: | Kreinbring, C.A, Wilson, M.A, Kovalevsky, A.Y, Blakeley, M.P, Fisher, S.Z, Lazar, L.M, Moulin, A.G, Novak, W.R, Petsko, G.A, Ringe, D. | Deposit date: | 2020-02-18 | Release date: | 2021-09-01 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Study To be published
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5R47
| Crystal Structure of deuterated gamma-Chymotrypsin at pH 5.6, cryo temperature | Descriptor: | IODIDE ION, MALONIC ACID, gamma-chymotrypsin, ... | Authors: | Kreinbring, C.A, Wilson, M.A, Kovalevsky, A.Y, Blakeley, M.P, Fisher, S.Z, Lazar, L.M, Moulin, A.G, Novak, W.R, Petsko, G.A, Ringe, D. | Deposit date: | 2020-02-18 | Release date: | 2021-09-01 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Study To be published
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3I6O
| Crystal structure of wild type HIV-1 protease with macrocyclic inhibitor GRL-0216A | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-benzyl-2-hydroxy-3-[(7E)-13-methoxy-1,1-dioxido-3,4,5,6,9,10-hexahydro-2H-11,1,2-benzoxathiazacyclotridecin-2-yl]propyl}carbamate, GLYCEROL, IODIDE ION, ... | Authors: | Chumanevich, A.A, Wang, Y.-F, Kovalevsky, A.Y, Weber, I.T. | Deposit date: | 2009-07-07 | Release date: | 2009-09-29 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Design, Synthesis, Protein-Ligand X-ray Structure, and Biological Evaluation of a Series of Novel Macrocyclic Human Immunodeficiency Virus-1 Protease Inhibitors to Combat Drug Resistance. J.Med.Chem., 52, 2009
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5C8I
| Joint X-ray/neutron structure of Human Carbonic Anhydrase II in complex with Methazolamide | Descriptor: | Carbonic anhydrase 2, N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-ylidene)acetamide, ZINC ION | Authors: | Aggarwal, M, Kovalevsky, A.Y, Fisher, S.Z, McKenna, R. | Deposit date: | 2015-06-25 | Release date: | 2016-07-20 | Last modified: | 2024-03-06 | Method: | NEUTRON DIFFRACTION (1.56 Å), X-RAY DIFFRACTION | Cite: | Neutron structure of human carbonic anhydrase II in complex with methazolamide: mapping the solvent and hydrogen-bonding patterns of an effective clinical drug. IUCrJ, 3, 2016
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5C6E
| Joint X-ray/neutron structure of equine cyanomet hemoglobin in R state | Descriptor: | CYANIDE ION, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | Authors: | Dajnowicz, S, Sean, S, Hanson, B.L, Fisher, S.Z, Langan, P, Kovalevsky, A.Y, Mueser, T.C. | Deposit date: | 2015-06-22 | Release date: | 2016-06-22 | Last modified: | 2024-03-06 | Method: | NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION | Cite: | Visualizing the Bohr effect in hemoglobin: neutron structure of equine cyanomethemoglobin in the R state and comparison with human deoxyhemoglobin in the T state. Acta Crystallogr D Struct Biol, 72, 2016
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4QX5
| Neutron diffraction reveals hydrogen bonds critical for cGMP-selective activation: Insights for PKG agonist design | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, IODIDE ION, cGMP-dependent protein kinase 1 | Authors: | Huang, G.Y, Gerlits, O.O, Blakeley, M.P, Sankaran, B, Kovalevsky, A.Y, Kim, C. | Deposit date: | 2014-07-18 | Release date: | 2014-11-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.318 Å) | 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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4S2D
| Joint X-ray/neutron structure of Trichoderma reesei xylanase II in complex with MES at pH 5.7 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Endo-1,4-beta-xylanase 2, IODIDE ION | Authors: | Kovalevsky, A.Y, Wan, Q, Langan, P. | Deposit date: | 2015-01-20 | Release date: | 2015-09-23 | Last modified: | 2019-12-25 | Method: | NEUTRON DIFFRACTION (1.6 Å), X-RAY DIFFRACTION | Cite: | 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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7LB7
| Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with Telaprevir | Descriptor: | (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 | Authors: | Kovalevsky, A.Y, Kneller, D.W, Coates, L. | Deposit date: | 2021-01-07 | Release date: | 2021-01-20 | Last modified: | 2024-04-03 | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | Cite: | 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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4DUO
| Room-temperature X-ray structure of D-Xylose Isomerase in complex with 2Mg2+ ions and xylitol at pH 7.7 | Descriptor: | MAGNESIUM ION, Xylitol, Xylose isomerase | Authors: | Kovalevsky, A.Y, Hanson, L, Langan, P. | Deposit date: | 2012-02-22 | Release date: | 2012-08-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 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 | Descriptor: | NICKEL (II) ION, Xylose isomerase, sorbitol | Authors: | Kovalevsky, A.Y, Hanson, L, Langan, P. | Deposit date: | 2012-02-23 | Release date: | 2012-08-29 | Last modified: | 2024-02-28 | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | Cite: | 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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8DLB
| Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z2799209083 | Descriptor: | 1-[(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one, 3C-like proteinase | Authors: | Kovalevsky, A.Y, Coates, L, Kneller, D.W. | Deposit date: | 2022-07-07 | Release date: | 2023-05-17 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 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) | 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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8DT2
| X-ray structure of human acetylcholinesterase inhibited by paraoxon (POX-hAChE) | Descriptor: | Acetylcholinesterase, DIETHYL PHOSPHONATE, DIMETHYL SULFOXIDE, ... | 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 (2.803 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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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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4HKW
| Crystal Structures of Mutant Endo-beta-1,4-xylanase II Complexed with Substrate and Products | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, Endo-1,4-beta-xylanase 2, ... | Authors: | Kovalevsky, A.Y, Wan, Q, Langan, P, Coates, L. | Deposit date: | 2012-10-15 | Release date: | 2014-01-08 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | 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 | 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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5E5K
| Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 4.3 | Descriptor: | (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 | Authors: | Kovalevsky, A.Y, Das, A. | Deposit date: | 2015-10-08 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | NEUTRON DIFFRACTION (1.75 Å), X-RAY DIFFRACTION | Cite: | 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 | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | Authors: | Kovalevsky, A.Y, Gerlits, O.O. | Deposit date: | 2015-10-08 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION | Cite: | 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 | 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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