6DZ1
 
 | | Studies of Ion Transport in K+ Channels | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, POTASSIUM ION, Potassium channel protein | | Authors: | Langan, P.S, Vandavasi, V.G, Weiss, K.L, Wagner, A, Duman, R, El Omari, K, Afonine, P.V, Coates, L. | | Deposit date: | 2018-07-02 | | Release date: | 2018-11-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Anomalous X-ray diffraction studies of ion transport in K+channels.
Nat Commun, 9, 2018
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5A91
 | | 15K X-ray ligand free: Exploring the Mechanism of beta-Lactam Ring Protonation in the Class A beta-lactamase Acylation Mechanism Using Neutron and X-ray Crystallography | | Descriptor: | Beta-lactamase Toho-1, SULFATE ION | | Authors: | Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Erskine, P.T, Tomanicek, S.J, Ostermann, A, Schrader, T.E, Ginell, S.L, Coates, L. | | Deposit date: | 2015-07-17 | | Release date: | 2015-12-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography.
J.Med.Chem., 59, 2016
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5A93
 | | 293K Joint X-ray Neutron with Cefotaxime: EXPLORING THE MECHANISM OF BETA-LACTAM RING PROTONATION IN THE CLASS A BETA-LACTAMASE ACYLATION MECHANISM USING NEUTRON AND X-RAY CRYSTALLOGRAPHY | | Descriptor: | BETA-LACTAMASE CTX-M-97, CEFOTAXIME, C3' cleaved, ... | | Authors: | Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Erskine, P.T, Tomanicek, S.J, Ostermann, A, Schrader, T.E, Ginell, S.L, Coates, L. | | Deposit date: | 2015-07-17 | | Release date: | 2015-12-16 | | Last modified: | 2024-10-09 | | Method: | NEUTRON DIFFRACTION (1.598 Å), X-RAY DIFFRACTION | | Cite: | Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography.
J.Med.Chem., 59, 2016
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7KKS
 | | Neutron structure of Oxidized Human MnSOD | | Descriptor: | MANGANESE (III) ION, Superoxide dismutase [Mn], mitochondrial | | Authors: | Azadmanesh, J, Lutz, W.E, Coates, L, Weiss, K.L, Borgstahl, G.E.O. | | Deposit date: | 2020-10-28 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | NEUTRON DIFFRACTION (2.2 Å) | | Cite: | Direct detection of coupled proton and electron transfers in human manganese superoxide dismutase.
Nat Commun, 12, 2021
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7KKU
 | | X-ray Counterpart to Neutron Structure of Oxidized Human MnSOD | | Descriptor: | MANGANESE (III) ION, PHOSPHATE ION, Superoxide dismutase [Mn], ... | | Authors: | Azadmanesh, J, Lutz, W.E, Coates, L, Weiss, K.L, Borgstahl, G.E.O. | | Deposit date: | 2020-10-28 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Direct detection of coupled proton and electron transfers in human manganese superoxide dismutase.
Nat Commun, 12, 2021
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7KKW
 | | Neutron structure of Reduced Human MnSOD | | Descriptor: | MANGANESE (II) ION, Superoxide dismutase [Mn], mitochondrial, ... | | Authors: | Azadmanesh, J, Lutz, W.E, Coates, L, Weiss, K.L, Borgstahl, G.E.O. | | Deposit date: | 2020-10-28 | | Release date: | 2021-04-21 | | Last modified: | 2024-04-10 | | Method: | NEUTRON DIFFRACTION (2.3 Å) | | Cite: | Direct detection of coupled proton and electron transfers in human manganese superoxide dismutase.
Nat Commun, 12, 2021
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7KLB
 | | X-ray Counterpart to Neutron Structure of Reduced Human MnSOD | | Descriptor: | MANGANESE (II) ION, PHOSPHATE ION, POTASSIUM ION, ... | | Authors: | Azadmanesh, J, Lutz, W.E, Coates, L, Weiss, K.L, Borgstahl, G.E.O. | | Deposit date: | 2020-10-29 | | Release date: | 2021-04-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Direct detection of coupled proton and electron transfers in human manganese superoxide dismutase.
Nat Commun, 12, 2021
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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: | 2024-10-23 | | 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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7TFR
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with NBH-2 | | Descriptor: | (1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2022-01-07 | | 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: | 2024-10-23 | | 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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4XQD
 | | X-ray structure analysis of xylanase-WT at pH4.0 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Endo-1,4-beta-xylanase 2, IODIDE ION | | Authors: | 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. | | Deposit date: | 2015-01-19 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | 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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8EUA
 | | Structure of SARS-CoV2 PLpro bound to a covalent inhibitor | | Descriptor: | Papain-like protease nsp3, SULFATE ION, ZINC ION, ... | | Authors: | Mathews, I.I, Pokhrel, S, Wakatsuki, S. | | Deposit date: | 2022-10-18 | | Release date: | 2023-04-05 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Potent and selective covalent inhibition of the papain-like protease from SARS-CoV-2.
Nat Commun, 14, 2023
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5KSC
 | | E166A/R274N/R276N Toho-1 Beta-lactamase aztreonam acyl-enzyme intermediate | | Descriptor: | 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid, Beta-lactamase Toho-1 | | Authors: | Vandavasi, V.G, Langan, P.S, Weiss, K, Parks, J.M, Cooper, J.B, Ginell, S.L, Coates, L. | | Deposit date: | 2016-07-08 | | Release date: | 2016-11-09 | | Last modified: | 2024-10-09 | | Method: | NEUTRON DIFFRACTION (2.1 Å) | | Cite: | Active-Site Protonation States in an Acyl-Enzyme Intermediate of a Class A beta-Lactamase with a Monobactam Substrate.
Antimicrob. Agents Chemother., 61, 2017
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7SI9
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with PF-07321332 | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2021-10-12 | | Release date: | 2021-10-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease
Nat Commun, 13, 2022
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4RSG
 | | Neutron crystal structure of Ras bound to the GTP analogue GppNHp | | Descriptor: | GTPase HRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | | Authors: | Knihtila, R.R, Holzapfel, G, Weiss, K.L, Meilleur, F, Mattos, C. | | Deposit date: | 2014-11-07 | | Release date: | 2015-11-04 | | Last modified: | 2024-02-28 | | Method: | NEUTRON DIFFRACTION (1.907 Å) | | Cite: | Neutron Crystal Structure of RAS GTPase Puts in Question the Protonation State of the GTP gamma-Phosphate.
J.Biol.Chem., 290, 2015
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6BBS
 | | Joint X-ray/neutron structure of human carbonic anhydrase II in complex with brinzolamide | | Descriptor: | (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, Carbonic anhydrase 2, ZINC ION | | Authors: | Kovalevsky, A, Aggarwal, M, McKenna, R. | | Deposit date: | 2017-10-19 | | Release date: | 2018-02-28 | | Last modified: | 2024-03-13 | | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | | Cite: | "To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation.
Structure, 26, 2018
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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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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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7N8C
 | | Joint X-ray/neutron structure of SARS-CoV-2 main protease (Mpro) in complex with Mcule5948770040 | | Descriptor: | 3C-like proteinase, 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2021-06-14 | | Release date: | 2021-06-23 | | Last modified: | 2023-10-25 | | Method: | NEUTRON DIFFRACTION (2.2 Å), X-RAY DIFFRACTION | | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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4XQW
 | | X-ray structure analysis of xylanase-N44E with MES at pH6.0 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Endo-1,4-beta-xylanase 2, IODIDE ION | | Authors: | 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. | | Deposit date: | 2015-01-20 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | 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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4XPV
 | | Neutron and X-ray structure analysis of xylanase: N44D at pH6 | | Descriptor: | Endo-1,4-beta-xylanase 2, IODIDE ION | | Authors: | 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. | | Deposit date: | 2015-01-18 | | Release date: | 2015-09-30 | | Last modified: | 2023-09-27 | | 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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4XQ4
 | | X-ray structure analysis of xylanase - N44D | | Descriptor: | Endo-1,4-beta-xylanase 2, IODIDE ION | | Authors: | 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. | | Deposit date: | 2015-01-19 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | 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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3KYU
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3KYV
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3KYW
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