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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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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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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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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1OHL
 | | YEAST 5-AMINOLAEVULINIC ACID DEHYDRATASE PUTATIVE CYCLIC REACTION INTERMEDIATE COMPLEX | | Descriptor: | 3-[5-(AMINOMETHYL)-4-(CARBOXYMETHYL)-1H-PYRROL-3-YL]PROPANOIC ACID, BETA-MERCAPTOETHANOL, DELTA-AMINOLEVULINIC ACID DEHYDRATASE, ... | | Authors: | Erskine, P.T, Coates, L, Butler, D, Youell, J.H, Brindley, A.A, Wood, S.P, Warren, M.J, Shoolingin-Jordan, P.M, Cooper, J.B. | | Deposit date: | 2003-05-27 | | Release date: | 2003-06-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | X-Ray Structure of a Putative Reaction Intermediateof 5-Aminolaevulinic Acid Dehydratase
Biochem.J., 373, 2003
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3I98
 | | X-ray crystallographic structure of Inorganic Pyrophosphatase at 298K from archaeon Thermococcus thioreducens | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETYL GROUP, ... | | Authors: | Hughes, R.C, Coates, L, Meehan, E.J, Ng, J.D. | | Deposit date: | 2009-07-10 | | Release date: | 2009-08-18 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | X-ray crystallographic structure of Inorganic Pyrophosphatase at 298K from
archaeon Thermococcus thioreducens
To be Published
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4HKL
 | | Crystal Structures of Mutant Endo-beta-1,4-xylanase II Complexed with substrate (1.15 A) and Products (1.6 A) | | Descriptor: | Endo-1,4-beta-xylanase 2, IODIDE ION | | Authors: | Langan, P, Wan, Q, Coates, L, Kovalevsky, A. | | Deposit date: | 2012-10-15 | | Release date: | 2014-01-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.1 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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4HKO
 | | Crystal Structures of Mutant Endo-beta-1,4-xylanase II (E177Q) in the apo form | | Descriptor: | Endo-1,4-beta-xylanase 2, IODIDE ION | | Authors: | Langan, P, Wan, Q, Coates, L, Kovalevsky, A. | | Deposit date: | 2012-10-15 | | Release date: | 2014-01-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.5 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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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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4HK8
 | | Crystal Structures of Mutant Endo- -1,4-xylanase II Complexed with substrate (1.15 A) and Products (1.6 A) | | Descriptor: | CITRIC ACID, Endo-1,4-beta-xylanase 2, GLYCEROL, ... | | Authors: | Langan, P, Wan, Q, Coates, L, Kovalevsky, A. | | Deposit date: | 2012-10-15 | | Release date: | 2014-01-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.151 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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4HK9
 | | Crystal Structures of Mutant Endo-beta-1,4-xylanase II Complexed with substrate (1.15 A) and Products (1.6 A) | | Descriptor: | Endo-1,4-beta-xylanase 2, beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose | | Authors: | Langan, P, Wan, Q, Coates, L, Kovalevsky, A. | | Deposit date: | 2012-10-15 | | Release date: | 2014-01-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.55 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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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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3Q5V
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3R5U
 | | The structure of manganese bound Thermococcus thioreducens Inorganic pyrophosphatase | | Descriptor: | MANGANESE (II) ION, Tt-IPPase | | Authors: | Hughes, R.C, Coates, L, Meehan, E.J, Garcia-Ruiz, J.M, Ng, J.D. | | Deposit date: | 2011-03-19 | | Release date: | 2012-03-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | The structure of manganese bound Thermococcus thioreducens Inorganic pyrophosphatase
To be Published
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3R5V
 | | The structure of calcium bound Thermococcus thioreducens inorganic pyrophosphatase at 298K | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, ... | | Authors: | Hughes, R.C, Meehan, E.J, Coates, L, Ng, J.D. | | Deposit date: | 2011-03-19 | | Release date: | 2012-03-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The structure of calcium bound Thermococcus thioreducens inorganic pyrophosphatase at 298K
To be Published
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6EXY
 | | Neutron crystal structure of perdeuterated galectin-3C in complex with glycerol | | Descriptor: | GLYCEROL, Galectin-3 | | Authors: | Manzoni, F, Schrader, T.E, Ostermann, A, Oksanen, E, Logan, D.T. | | Deposit date: | 2017-11-10 | | Release date: | 2018-09-12 | | Method: | NEUTRON DIFFRACTION (1.1 Å), X-RAY DIFFRACTION | | Cite: | Elucidation of Hydrogen Bonding Patterns in Ligand-Free, Lactose- and Glycerol-Bound Galectin-3C by Neutron Crystallography to Guide Drug Design.
J. Med. Chem., 61, 2018
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6F2Q
 | | Neutron crystal structure of perdeuterated galectin-3C in the ligand-free form | | Descriptor: | Galectin-3 | | Authors: | Manzoni, F, Blakeley, M.P, Oksanen, E, Logan, D.T. | | Deposit date: | 2017-11-27 | | Release date: | 2018-05-02 | | Last modified: | 2018-06-06 | | Method: | NEUTRON DIFFRACTION (1.03 Å), X-RAY DIFFRACTION | | Cite: | Elucidation of Hydrogen Bonding Patterns in Ligand-Free, Lactose- and Glycerol-Bound Galectin-3C by Neutron Crystallography to Guide Drug Design.
J. Med. Chem., 61, 2018
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5NKU
 | | Joint neutron/X-ray structure of dimeric chlorite dismutase from Cyanothece sp. PCC7425 | | Descriptor: | CHLORIDE ION, Chlorite Dismutase, GLYCEROL, ... | | Authors: | Puehringer, D, Schaffner, I, Mlynek, G, Obinger, C, Djinovic-Carugo, K. | | Deposit date: | 2017-04-03 | | Release date: | 2018-02-28 | | Last modified: | 2018-11-14 | | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | | Cite: | Molecular Mechanism of Enzymatic Chlorite Detoxification: Insights from Structural and Kinetic Studies.
ACS Catal, 7, 2017
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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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5MAU
 | | Crystal structure of dimeric chlorite dismutase from Cyanothece sp. PCC7425 (pH 6.5) | | Descriptor: | Chlorite dismutase, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Puehringer, D, Schaffner, I, Mlynek, G, Obinger, C, Djinovic-Carugo, K. | | Deposit date: | 2016-11-04 | | Release date: | 2017-12-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Molecular Mechanism of Enzymatic Chlorite Detoxification: Insights from Structural and Kinetic Studies.
ACS Catal, 7, 2017
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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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