4O22
| Binary complex of metal-free PKAc with SP20. | Descriptor: | Phosphorylated peptide pSP20., cAMP-dependent protein kinase catalytic subunit alpha. | Authors: | Das, A, Kovalevsky, A.Y, Gerlits, O, Langan, P, Heller, W.T, Keshwani, M, Taylor, S.S. | Deposit date: | 2013-12-16 | Release date: | 2014-05-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Metal-Free cAMP-Dependent Protein Kinase Can Catalyze Phosphoryl Transfer. Biochemistry, 53, 2014
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4O21
| Product complex of metal-free PKAc, ATP-gamma-S and SP20. | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Thio-phosphorylated peptide pSP20, cAMP-dependent protein kinase catalytic subunit alpha | Authors: | Das, A, Kovalevsky, A.Y, Gerlits, O, Langan, P, Heller, W.T, Keshwani, M, Taylor, S. | Deposit date: | 2013-12-16 | Release date: | 2014-05-28 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Metal-Free cAMP-Dependent Protein Kinase Can Catalyze Phosphoryl Transfer. Biochemistry, 53, 2014
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4JEC
| Joint neutron and X-ray structure of per-deuterated HIV-1 protease in complex with clinical inhibitor amprenavir | Descriptor: | CHLORIDE ION, HIV-1 protease, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER | Authors: | Kovalevsky, A.Y, Weber, I.T, Langan, P. | Deposit date: | 2013-02-26 | Release date: | 2013-07-24 | Last modified: | 2024-02-28 | Method: | NEUTRON DIFFRACTION (2.01 Å), X-RAY DIFFRACTION | Cite: | Joint X-ray/Neutron Crystallographic Study of HIV-1 Protease with Clinical Inhibitor Amprenavir: Insights for Drug Design. J.Med.Chem., 56, 2013
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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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4S2G
| Joint X-ray/neutron structure of Trichoderma reesei xylanase II at pH 5.8 | Descriptor: | Endo-1,4-beta-xylanase 2, IODIDE ION | Authors: | Kovalevsky, A, 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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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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4S2F
| Joint X-ray/neutron structure of Trichoderma reesei xylanase II at pH 4.4 | Descriptor: | Endo-1,4-beta-xylanase 2, IODIDE ION | Authors: | Kovalevsky, A, Wan, Q, Langan, P. | Deposit date: | 2015-01-20 | Release date: | 2015-09-23 | Last modified: | 2019-12-25 | Method: | NEUTRON DIFFRACTION (1.7 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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4S2H
| Joint X-ray/neutron structure of Trichoderma reesei xylanase II at pH 8.5 | Descriptor: | Endo-1,4-beta-xylanase 2, IODIDE ION | Authors: | Kovalevsky, A, 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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6WQF
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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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3DAT
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3DAU
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3U7T
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2GUB
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2GLK
| High-resolution study of D-Xylose isomerase, 0.94A resolution. | Descriptor: | GLYCEROL, MANGANESE (II) ION, Xylose isomerase | Authors: | Katz, A.K, Carrell, H.L, Hanson, B.L, Harp, J.M, Glusker, J.P, Bunick, G.J. | Deposit date: | 2006-04-05 | Release date: | 2006-05-16 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (0.94 Å) | Cite: | Locating active-site hydrogen atoms in D-xylose isomerase: Time-of-flight neutron diffraction. Proc.Natl.Acad.Sci.Usa, 103, 2006
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2VS2
| Neutron diffraction structure of endothiapepsin in complex with a gem- diol inhibitor. | Descriptor: | ENDOTHIAPEPSIN, N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-{(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide | Authors: | Coates, L, Tuan, H.-F, Tomanicek, S, Kovalevsky, A, Mustyakimov, M, Erskine, P, Cooper, J. | Deposit date: | 2008-04-17 | Release date: | 2008-05-27 | Last modified: | 2023-11-15 | Method: | NEUTRON DIFFRACTION (2 Å) | Cite: | The Catalytic Mechanism of an Aspartic Proteinase Explored with Neutron and X-Ray Diffraction J.Am.Chem.Soc., 130, 2008
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7TEH
| Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-2 | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2022-01-05 | Release date: | 2022-03-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease Nat Commun, 13, 2022
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7TDU
| Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-1 | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxo(1-~2~H)pyrrolidin-3-yl]propan-2-yl}-3-{N-[tert-butyl(~2~H)carbamoyl]-3-methyl-L-(N-~2~H)valyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-(~2~H)carboxamide, 3C-like proteinase | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2022-01-03 | Release date: | 2022-03-02 | Last modified: | 2024-04-03 | Method: | NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION | Cite: | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease Nat Commun, 13, 2022
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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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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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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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8SUJ
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3Q46
| Magnesium activated Inorganic pyrophosphatase from Thermococcus thioreducens bound to hydrolyzed product at 0.99 Angstrom resolution | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Hughes, R.C, Coates, L, Meehan, E.J, Ng, J.D. | Deposit date: | 2010-12-23 | Release date: | 2012-01-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (0.99 Å) | Cite: | Inorganic pyrophosphatase crystals from Thermococcus thioreducens for X-ray and neutron diffraction. Acta Crystallogr.,Sect.F, 68, 2012
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3Q3L
| The neutron crystallographic structure of inorganic pyrophosphatase from Thermococcus thioreducens | Descriptor: | CALCIUM ION, Tt-IPPase | Authors: | Hughes, R.C, Coates, L, Blakeley, M.P, Tomanicek, S.J, Meehan, E.J, Garcia-Ruiz, J.M, Ng, J.D. | Deposit date: | 2010-12-22 | Release date: | 2012-02-08 | Last modified: | 2023-09-13 | Method: | NEUTRON DIFFRACTION (2.5 Å) | Cite: | Inorganic pyrophosphatase crystals from Thermococcus thioreducens for X-ray and neutron diffraction. Acta Crystallogr.,Sect.F, 68, 2012
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3Q4W
| The structure of archaeal inorganic pyrophosphatase in complex with substrate | Descriptor: | BROMIDE ION, CALCIUM ION, PYROPHOSPHATE 2-, ... | Authors: | Hughes, R.C, Meehan, E.J, Coates, L, Ng, J.D. | Deposit date: | 2010-12-24 | Release date: | 2012-01-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.441 Å) | Cite: | Inorganic pyrophosphatase crystals from Thermococcus thioreducens for X-ray and neutron diffraction. Acta Crystallogr.,Sect.F, 68, 2012
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