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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3BYC
 | | Joint neutron and X-ray structure of diisopropyl fluorophosphatase. Deuterium occupancies are 1-Q, where Q is occupancy of H | | Descriptor: | CALCIUM ION, Diisopropyl-fluorophosphatase | | Authors: | Blum, M.-M, Mustyakimov, M, Ruterjans, H, Schoenborn, B.P, Langan, P, Chen, J.C.-H. | | Deposit date: | 2008-01-15 | | Release date: | 2009-01-27 | | Last modified: | 2024-02-21 | | Method: | NEUTRON DIFFRACTION (2.2 Å), X-RAY DIFFRACTION | | Cite: | Rapid determination of hydrogen positions and protonation states of diisopropyl fluorophosphatase by joint neutron and X-ray diffraction refinement.
Proc.Natl.Acad.Sci.Usa, 106, 2009
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3QBA
 | | Reintroducing Electrostatics into Macromolecular Crystallographic Refinement: Z-DNA (X-ray) | | Descriptor: | Z-DNA | | Authors: | Fenn, T.D, Schnieders, M.J, Mustyakimov, M, Wu, C, Langan, P, Pande, V.S, Brunger, A.T. | | Deposit date: | 2011-01-12 | | Release date: | 2011-03-02 | | Last modified: | 2024-02-21 | | Method: | NEUTRON DIFFRACTION (1.53 Å), X-RAY DIFFRACTION | | Cite: | Reintroducing electrostatics into macromolecular crystallographic refinement: application to neutron crystallography and DNA hydration.
Structure, 19, 2011
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2JJJ
 | | 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, SULFATE ION | | Authors: | Coates, L, Tuan, H.-F, Tomanicek, S.J, Kovalevsky, A, Mustyakimov, M, Erskine, P, Cooper, J. | | Deposit date: | 2008-04-09 | | Release date: | 2008-05-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1 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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2JJI
 | | 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, SULFATE ION | | Authors: | Coates, L, Tuan, H.-F, Tomanicek, S.J, Kovalevsky, A, Mustyakimov, M, Erskine, P, Cooper, J. | | Deposit date: | 2008-04-09 | | Release date: | 2008-05-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.57 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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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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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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7OR2
 | | Crystal structure of UDP-N-acetylenolpyruvoylglucosamine reductase (MurB) from Pseudomonas aeruginosa in complex with FAD and a pyrazole derivative (fragment 4) | | Descriptor: | 5-methyl-1-phenyl-pyrazole-4-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, UDP-N-acetylenolpyruvoylglucosamine reductase | | Authors: | Acebron-Garcia de Eulate, M, Blundell, T.L, Kim, S.Y, Mendes, V, Abell, C. | | Deposit date: | 2021-06-04 | | Release date: | 2021-11-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of Novel Inhibitors of Uridine Diphosphate- N -Acetylenolpyruvylglucosamine Reductase (MurB) from Pseudomonas aeruginosa , an Opportunistic Infectious Agent Causing Death in Cystic Fibrosis Patients.
J.Med.Chem., 65, 2022
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3TMJ
 | | Joint X-ray/neutron structure of human carbonic anhydrase II at pH 7.8 | | Descriptor: | Carbonic anhydrase 2, ZINC ION | | Authors: | Fisher, Z. | | Deposit date: | 2011-08-31 | | Release date: | 2011-11-09 | | Last modified: | 2023-09-13 | | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | | Cite: | Neutron Structure of Human Carbonic Anhydrase II: A Hydrogen-Bonded Water Network "Switch" Is Observed between pH 7.8 and 10.0.
Biochemistry, 50, 2011
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7JY2
 | | Z-DNA joint X-ray/Neutron | | Descriptor: | Chains: A,B | | Authors: | Harp, J.M, Coates, L, Egli, M. | | Deposit date: | 2020-08-28 | | Release date: | 2021-04-28 | | Last modified: | 2024-04-03 | | Method: | NEUTRON DIFFRACTION (1.5 Å), X-RAY DIFFRACTION | | Cite: | Water structure around a left-handed Z-DNA fragment analyzed by cryo neutron crystallography.
Nucleic Acids Res., 49, 2021
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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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6ZEZ
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6ZEX
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | 5-cyclopropyl-1-phenyl-pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1 | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2020-06-16 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
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6ZF5
 | | Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | | Descriptor: | 1-[3-[(4-butylphenyl)sulfonyl-(2-hydroxy-2-oxoethyl)amino]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2020-06-16 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
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6FP0
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6GER
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6FOX
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3U7T
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6ZNW
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3QZA
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6HLK
 | | Hijacking the Hijackers: Escherichia coli Pathogenicity Islands Redirect Helper Phage Packaging for Their Own Benefit. | | Descriptor: | Redirecting phage packaging protein C (RppC) | | Authors: | Penades, J.R, Bacarizo, J, Marina, A, Alqasmi, M, Fillol-Salom, A, Roszak, A.W, Ciges-Tomas, J.R. | | Deposit date: | 2018-09-11 | | Release date: | 2019-07-31 | | Last modified: | 2019-09-18 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Hijacking the Hijackers: Escherichia coli Pathogenicity Islands Redirect Helper Phage Packaging for Their Own Benefit.
Mol.Cell, 75, 2019
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7T69
 | | Crystal structure of Avr3 (SIX1) from Fusarium oxysporum f. sp. lycopersici | | Descriptor: | Avr3 (SIX1), Secreted in xylem 1, SULFATE ION | | Authors: | Yu, D.S, Outram, M.A, Ericsson, D.J, Jones, D.A, Williams, S.J. | | Deposit date: | 2021-12-13 | | Release date: | 2023-01-11 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | The structural repertoire of Fusarium oxysporum f. sp. lycopersici effectors revealed by experimental and computational studies
Elife, 2023
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7T6A
 | | Crystal structure of Avr1 (SIX4) from Fusarium oxysporum f. sp. lycopersici | | Descriptor: | Avr1 (FolSIX4), Avirulence protein 1, Avr1 (SIX4), ... | | Authors: | Yu, D.S, Outram, M.A, Ericsson, D.J, Jones, D.A, Williams, S.J. | | Deposit date: | 2021-12-13 | | Release date: | 2023-01-11 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The structural repertoire of Fusarium oxysporum f. sp. lycopersici effectors revealed by experimental and computational studies
Elife, 2023
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