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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6XHU
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6XCH
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5TY5
 | | Neutron structure from microgravity-grown crystals of Inorganic Pyrophosphatase from Thermococcus theoreducens | | Descriptor: | Inorganic pyrophosphatase | | Authors: | Inoguchi, N, Coates, L, Morris, M.L, Singhal, A, Monaco, D.A, Garcia-Ruiz, J.M, Pusey, M.L, Ng, J.D. | | Deposit date: | 2016-11-18 | | Release date: | 2017-11-22 | | Last modified: | 2023-10-04 | | Method: | NEUTRON DIFFRACTION (2.3 Å) | | Cite: | Structure-function analysis of the neutron crystallographic structure of inorganic pyrophosphatase determined from microgravity-grown crystals
Acta Crystallogr.,Sect.A, 73, 2017
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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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7LTJ
 | | Room-temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with a non-covalent inhibitor Mcule-5948770040 | | 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: | 2021-02-19 | | Release date: | 2021-03-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor.
J.Chem.Inf.Model., 62, 2022
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7S3K
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7S3S
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7S4B
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8GFK
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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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7UCR
 | | Joint X-ray/neutron structure of the Sarcin-Ricin loop RNA | | Descriptor: | SULFATE ION, Sarcin-Ricin loop RNA | | Authors: | Harp, J.M, Egli, M.E, Pallan, P.S, Coates, L. | | Deposit date: | 2022-03-17 | | Release date: | 2022-07-20 | | Last modified: | 2024-04-03 | | Method: | NEUTRON DIFFRACTION (1 Å), X-RAY DIFFRACTION | | Cite: | Cryo neutron crystallography demonstrates influence of RNA 2'-OH orientation on conformation, sugar pucker and water structure.
Nucleic Acids Res., 50, 2022
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7UJ9
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1GJP
 | | SCHIFF-BASE COMPLEX OF YEAST 5-AMINOLAEVULINIC ACID DEHYDRATASE WITH 4-OXOSEBACIC ACID | | Descriptor: | 4-OXODECANEDIOIC ACID, 5-AMINOLAEVULINIC ACID DEHYDRATASE, ZINC ION | | Authors: | Erskine, P.T, Coates, L, Newbold, R, Brindley, A.A, Wood, S.P, Warren, M.J, Cooper, J.B, Shoolingin-Jordan, P.M, Neier, R. | | Deposit date: | 2001-08-01 | | Release date: | 2001-08-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The X-Ray Structure of Yeast 5-Aminolaevulinic Acid Dehydratase Complexed with Two Diacid Inhibitors
FEBS Lett., 503, 2001
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4CZS
 | | Discovery of Glycomimetic Ligands via Genetically-encoded Library of Phage displaying Mannose-peptides | | Descriptor: | 2-hydroxyethyl alpha-D-mannopyranoside, CALCIUM ION, Concanavalin V, ... | | Authors: | Ng, S, Lin, E, Tjhung, K.F, Gerlits, O, Sood, A, Kasper, B, Deng, L, Kitov, P.I, Matochko, W.L, Paschal, B.M, Noren, C.J, Klassen, J, Mahal, L.K, Coates, L, Woods, R.J, Derda, R. | | Deposit date: | 2014-04-22 | | Release date: | 2015-04-22 | | Last modified: | 2022-12-07 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Genetically-Encoded Fragment-Based Discovery of Glycopeptide Ligands for Carbohydrate-Binding Proteins.
J.Am.Chem.Soc., 137, 2015
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2GVE
 | | Time-of-Flight Neutron Diffraction Structure of D-Xylose Isomerase | | Descriptor: | COBALT (II) ION, Xylose isomerase | | Authors: | Katz, A.K, Li, X, Carrell, H.L, Hanson, B.L, Langan, P, Coates, L, Schoenborn, B.P, Glusker, J.P, Bunick, G.J. | | Deposit date: | 2006-05-02 | | Release date: | 2006-05-16 | | Last modified: | 2023-08-30 | | Method: | NEUTRON DIFFRACTION (2.2 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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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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8DMD
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8DL9
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2WYX
 | | Neutron structure of a class A Beta-lactamase Toho-1 E166A R274N R276N triple mutant | | Descriptor: | BETA-LACTAMSE TOHO-1 | | Authors: | Tomanicek, S.J, Blakeley, M.P, Cooper, J, Chen, Y, Afonine, P, Coates, L. | | Deposit date: | 2009-11-20 | | Release date: | 2010-01-12 | | Last modified: | 2024-05-08 | | Method: | NEUTRON DIFFRACTION (2.1 Å) | | Cite: | Neutron Diffraction Studies of a Class a Beta-Lactamase Toho-1 E166A R274N R276N Triple Mutant
J.Mol.Biol., 396, 2010
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7N89
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4P7B
 | | Crystal structure of S. typhimurium peptidyl-tRNA hydrolase | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Peptidyl-tRNA hydrolase | | Authors: | Vandavasi, V.G, McFeeters, R.L, Taylor-Creel, K, Coates, L, McFeeters, H. | | Deposit date: | 2014-03-26 | | Release date: | 2014-07-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Recombinant production, crystallization and X-ray crystallographic structure determination of peptidyl-tRNA hydrolase from Salmonella typhimurium.
Acta Crystallogr.,Sect.F, 70, 2014
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2INQ
 | | Neutron Crystal Structure of Escherichia coli Dihydrofolate Reductase Bound to the Anti-cancer drug, Methotrexate | | Descriptor: | Dihydrofolate reductase, N-(4-{[(2,4-DIAMINOPTERIDIN-1-IUM-6-YL)METHYL](METHYL)AMINO}BENZOYL)-L-GLUTAMIC ACID | | Authors: | Bennett, B.C, Langan, P.A, Coates, L, Schoenborn, B, Dealwis, C.G. | | Deposit date: | 2006-10-08 | | Release date: | 2007-02-06 | | Last modified: | 2023-08-30 | | Method: | NEUTRON DIFFRACTION (2.2 Å) | | Cite: | Neutron diffraction studies of Escherichia coli dihydrofolate reductase complexed with methotrexate.
Proc.Natl.Acad.Sci.Usa, 103, 2006
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4BD1
 | | Neutron structure of a perdeuterated Toho-1 R274N R276N double mutant Beta-lactamase in complex with a fully deuterated boronic acid (BZB) | | Descriptor: | BENZO[B]THIOPHENE-2-BORONIC ACID, TOHO-1 BETA-LACTAMASE | | Authors: | Tomanicek, S.J, Weiss, K.L, Standaert, R.F, Ostermann, A, Schrader, T.E, Ng, J.D, Coates, L. | | Deposit date: | 2012-10-04 | | Release date: | 2013-01-16 | | Last modified: | 2017-03-22 | | Method: | NEUTRON DIFFRACTION (2.002 Å) | | Cite: | Neutron and X-Ray Crystal Structures of a Perdeuterated Enzyme Inhibitor Complex Reveal the Catalytic Proton Network of the Toho-1 Beta-Lactamase for the Acylation Reaction.
J.Biol.Chem., 288, 2013
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4BD0
 | | X-ray structure of a perdeuterated Toho-1 R274N R276N double mutant Beta-lactamase in complex with a fully deuterated boronic acid (BZB) | | Descriptor: | BENZO[B]THIOPHENE-2-BORONIC ACID, BETA-LACTAMASE TOHO-1, SULFATE ION | | Authors: | Tomanicek, S.J, Weiss, K.L, Standaert, R.F, Ostermann, A, Schrader, T.E, Ng, J.D, Coates, L. | | Deposit date: | 2012-10-04 | | Release date: | 2013-01-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.207 Å) | | Cite: | Neutron and X-Ray Crystal Structures of a Perdeuterated Enzyme Inhibitor Complex Reveal the Catalytic Proton Network of the Toho-1 Beta-Lactamase for the Acylation Reaction.
J.Biol.Chem., 288, 2013
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