4QE5
 
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4QE4
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4QDP
 | | Joint X-ray and neutron structure of Streptomyces rubiginosus D-xylose isomerase in complex with two Cd2+ ions and cyclic beta-L-arabinose | | Descriptor: | CADMIUM ION, Xylose isomerase, beta-L-arabinopyranose | | Authors: | Kovalevsky, A.Y, Langan, P. | | Deposit date: | 2014-05-14 | | Release date: | 2014-09-03 | | Last modified: | 2024-02-28 | | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | | Cite: | L-Arabinose Binding, Isomerization, and Epimerization by D-Xylose Isomerase: X-Ray/Neutron Crystallographic and Molecular Simulation Study.
Structure, 22, 2014
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4QEH
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4QE1
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4DVO
 | | Room-temperature joint X-ray/neutron structure of D-xylose isomerase in complex with 2Ni2+ and per-deuterated D-sorbitol at pH 5.9 | | Descriptor: | NICKEL (II) ION, Xylose isomerase, sorbitol | | Authors: | Kovalevsky, A.Y, Hanson, L, Langan, P. | | Deposit date: | 2012-02-23 | | Release date: | 2012-08-29 | | Last modified: | 2024-02-28 | | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | | Cite: | Inhibition of D-xylose isomerase by polyols: atomic details by joint X-ray/neutron crystallography.
Acta Crystallogr.,Sect.D, 68, 2012
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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: | 2024-10-16 | | 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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3D1Z
 | | Crystal structure of HIV-1 mutant I54M and inhibitor DARUNAVIR | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETIC ACID, CHLORIDE ION, ... | | Authors: | Liu, F, Kovalesky, A.Y, Tie, Y, Ghosh, A.K, Harrison, R.W, Weber, I.T. | | Deposit date: | 2008-05-07 | | Release date: | 2008-05-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir.
J.Mol.Biol., 381, 2008
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3D20
 | | Crystal structure of HIV-1 mutant I54V and inhibitor DARUNAVIA | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, HIV-1 Protease, ... | | Authors: | Liu, F, Kovalesky, A.Y, Tie, Y, Ghosh, A.K, Harrison, R.W, Weber, I.T. | | Deposit date: | 2008-05-07 | | Release date: | 2008-05-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir.
J.Mol.Biol., 381, 2008
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5JPC
 | | Joint X-ray/neutron structure of MTAN complex with Formycin A | | Descriptor: | (1S)-1-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-D-ribitol, Aminodeoxyfutalosine nucleosidase | | Authors: | Banco, M.T, Kovalevsky, A.Y, Ronning, D.R. | | Deposit date: | 2016-05-03 | | Release date: | 2016-11-16 | | Last modified: | 2024-03-06 | | Method: | NEUTRON DIFFRACTION (2.5 Å), X-RAY DIFFRACTION | | Cite: | Neutron structures of the Helicobacter pylori 5'-methylthioadenosine nucleosidase highlight proton sharing and protonation states.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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5K1Z
 | | Joint X-ray/neutron structure of MTAN complex with p-ClPh-Thio-DADMe-ImmA | | Descriptor: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-chlorophenyl)sulfanyl]methyl}pyrrolidin-3-ol, Aminodeoxyfutalosine nucleosidase | | Authors: | Banco, M.T, Kovalevsky, A.Y, Ronning, D.R. | | Deposit date: | 2016-05-18 | | Release date: | 2016-11-16 | | Last modified: | 2024-03-06 | | Method: | NEUTRON DIFFRACTION (2.6 Å), X-RAY DIFFRACTION | | Cite: | Neutron structures of the Helicobacter pylori 5'-methylthioadenosine nucleosidase highlight proton sharing and protonation states.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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4QXK
 | | Joint X-ray/neutron structure of PKGIbeta in complex with cGMP | | Descriptor: | CYCLIC GUANOSINE MONOPHOSPHATE, SODIUM ION, cGMP-dependent protein kinase 1 | | Authors: | Kim, C, Gerlits, O, Kovalevsky, A, Huang, G.Y. | | Deposit date: | 2014-07-21 | | Release date: | 2014-11-12 | | Last modified: | 2024-02-28 | | Method: | NEUTRON DIFFRACTION (2.2 Å), X-RAY DIFFRACTION | | Cite: | Neutron Diffraction Reveals Hydrogen Bonds Critical for cGMP-Selective Activation: Insights for cGMP-Dependent Protein Kinase Agonist Design.
Biochemistry, 53, 2014
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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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3D1Y
 | | Crystal structure of HIV-1 mutant I54V and inhibitor SAQUINA | | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, CHLORIDE ION, HIV-1 Protease, ... | | Authors: | Liu, F, Weber, I.T. | | Deposit date: | 2008-05-06 | | Release date: | 2008-05-27 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir.
J.Mol.Biol., 381, 2008
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3CYX
 | | Crystal structure of HIV-1 mutant I50V and inhibitor saquinavira | | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, ACETIC ACID, GLYCEROL, ... | | Authors: | Liu, F, Weber, I.T. | | Deposit date: | 2008-04-27 | | Release date: | 2008-05-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir.
J.Mol.Biol., 381, 2008
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8DCI
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3D1X
 | | Crystal structure of HIV-1 mutant I54M and inhibitor saquinavir | | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, CHLORIDE ION, GLYCEROL, ... | | Authors: | Liu, F, Weber, I.T. | | Deposit date: | 2008-05-06 | | Release date: | 2008-06-03 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir.
J.Mol.Biol., 381, 2008
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8DCH
 | | Crystal Structure of a highly resistant HIV-1 protease Clinical isolate PR10x with GRL-0519 (tris-tetrahydrofuran as P2 ligand) | | Descriptor: | (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate, CHLORIDE ION, GLYCEROL, ... | | Authors: | Wong-Sam, A.E, Wang, Y.-F, Weber, I.T. | | Deposit date: | 2022-06-16 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | HIV-1 protease with 10 lopinavir and darunavir resistance mutations exhibits altered inhibition, structural rearrangements and extreme dynamics.
J.Mol.Graph.Model., 117, 2022
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3CYW
 | | Effect of Flap Mutations on Structure of HIV-1 Protease and Inhibition by Saquinavir and Darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, GLYCEROL, ... | | Authors: | Liu, F, Weber, I.T. | | Deposit date: | 2008-04-27 | | Release date: | 2008-05-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir.
J.Mol.Biol., 381, 2008
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3X2W
 | | Michaelis complex of cAMP-dependent Protein Kinase Catalytic Subunit | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CARBONATE ION, MAGNESIUM ION, ... | | Authors: | Das, A, Langan, P, Gerlits, O, Kovalevsky, A.Y, Heller, W.T. | | Deposit date: | 2015-01-02 | | Release date: | 2015-12-16 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Protein Kinase A Catalytic Subunit Primed for Action: Time-Lapse Crystallography of Michaelis Complex Formation.
Structure, 23, 2015
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3X2V
 | | Michaelis-like complex of cAMP-dependent Protein Kinase Catalytic Subunit | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CARBONATE ION, MAGNESIUM ION, ... | | Authors: | Das, A, Langan, P, Gerlits, O, Kovalevsky, A.Y, Heller, W.T. | | Deposit date: | 2015-01-02 | | Release date: | 2015-12-16 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Protein Kinase A Catalytic Subunit Primed for Action: Time-Lapse Crystallography of Michaelis Complex Formation.
Structure, 23, 2015
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3X2U
 | | Michaelis-like initial complex of cAMP-dependent Protein Kinase Catalytic Subunit. | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Substrate Peptide, ... | | Authors: | Das, A, Langan, P, Gerlits, O, Kovalevsky, A.Y, Heller, W.T. | | Deposit date: | 2015-01-02 | | Release date: | 2015-12-16 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Protein Kinase A Catalytic Subunit Primed for Action: Time-Lapse Crystallography of Michaelis Complex Formation.
Structure, 23, 2015
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8EYS
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5TOQ
 | | High resolution crystal structure of AAT | | Descriptor: | Aspartate aminotransferase, cytoplasmic | | Authors: | Mueser, T.C, Dajnowicz, S, Kovalevsky, A. | | Deposit date: | 2016-10-18 | | Release date: | 2017-03-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Direct evidence that an extended hydrogen-bonding network influences activation of pyridoxal 5'-phosphate in aspartate aminotransferase.
J. Biol. Chem., 292, 2017
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5TON
 | | Crystal structure of AAT H143L mutant | | Descriptor: | Aspartate aminotransferase, cytoplasmic | | Authors: | Mueser, T.C, Dajnowicz, S, Kovalevsky, A. | | Deposit date: | 2016-10-18 | | Release date: | 2017-03-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Direct evidence that an extended hydrogen-bonding network influences activation of pyridoxal 5'-phosphate in aspartate aminotransferase.
J. Biol. Chem., 292, 2017
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