5E5J
 
 | | Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 6.0 | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | | Authors: | Kovalevsky, A.Y, Gerlits, O.O. | | Deposit date: | 2015-10-08 | | Release date: | 2016-05-04 | | Last modified: | 2024-03-06 | | Method: | NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION | | Cite: | Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site.
Angew.Chem.Int.Ed.Engl., 55, 2016
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2R7Y
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6U37
 | | Structure of VX-phosphonylated hAChE in complex with oxime reactivator RS194B | | Descriptor: | (2E)-N-[2-(azepan-1-yl)ethyl]-2-(hydroxyimino)acetamide, Acetylcholinesterase, GLYCEROL, ... | | Authors: | Kovalevsky, A, Gerlits, O, Radic, Z. | | Deposit date: | 2019-08-21 | | Release date: | 2020-02-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Rational design, synthesis, and evaluation of uncharged, "smart" bis-oxime antidotes of organophosphate-inhibited human acetylcholinesterase.
J.Biol.Chem., 295, 2020
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5T8H
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3TWH
 | | Selenium Derivatized RNA/DNA Hybrid in complex with RNase H Catalytic Domain D132N Mutant | | Descriptor: | DNA (5'-D(*AP*TP*(SDG)P*TP*CP*(SDG))-3'), MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Rob, A, Gerlits, O, Jiang, J.S, Gan, J.H, Huang, Z. | | Deposit date: | 2011-09-21 | | Release date: | 2012-10-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Novel complex MAD phasing and RNase H structural insights using selenium oligonucleotides.
Acta Crystallogr.,Sect.D, 70, 2014
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8DT5
 | | X-ray structure of human acetylcholinesterase ternary complex with paraoxon and oxime RS170B (POX-hAChE-RS170B) | | Descriptor: | 4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium, Acetylcholinesterase, DIETHYL PHOSPHONATE, ... | | Authors: | Kovalevsky, A.Y, Gerlits, O, Radic, Z. | | Deposit date: | 2022-07-25 | | Release date: | 2022-11-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural and dynamic effects of paraoxon binding to human acetylcholinesterase by X-ray crystallography and inelastic neutron scattering.
Structure, 30, 2022
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6U3P
 | | Binary complex of native hAChE with oxime reactivator LG-703 | | Descriptor: | (2E,2'E)-N,N'-[1,4-diazepane-1,4-diyldi(ethane-2,1-diyl)]bis[2-(hydroxyimino)acetamide], Acetylcholinesterase, DIMETHYL SULFOXIDE | | Authors: | Kovalevsky, A, Gerlits, O, Radic, Z. | | Deposit date: | 2019-08-22 | | Release date: | 2020-02-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Rational design, synthesis, and evaluation of uncharged, "smart" bis-oxime antidotes of organophosphate-inhibited human acetylcholinesterase.
J.Biol.Chem., 295, 2020
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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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8DT2
 | | X-ray structure of human acetylcholinesterase inhibited by paraoxon (POX-hAChE) | | Descriptor: | Acetylcholinesterase, DIETHYL PHOSPHONATE, DIMETHYL SULFOXIDE, ... | | Authors: | Kovalevsky, A.Y, Gerlits, O, Radic, Z. | | Deposit date: | 2022-07-25 | | Release date: | 2022-11-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.803 Å) | | Cite: | Structural and dynamic effects of paraoxon binding to human acetylcholinesterase by X-ray crystallography and inelastic neutron scattering.
Structure, 30, 2022
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6U34
 | | Binary complex of native hAChE with oxime reactivator RS194B | | Descriptor: | (2E)-N-[2-(azepan-1-yl)ethyl]-2-(hydroxyimino)acetamide, Acetylcholinesterase, GLYCEROL, ... | | Authors: | Kovalevsky, A, Gerlits, O, Radic, Z. | | Deposit date: | 2019-08-21 | | Release date: | 2020-02-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Rational design, synthesis, and evaluation of uncharged, "smart" bis-oxime antidotes of organophosphate-inhibited human acetylcholinesterase.
J.Biol.Chem., 295, 2020
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8DT4
 | | X-ray structure of human acetylcholinesterase ternary complex with paraoxon and oxime MMB4 (POX-hAChE-MMB4) | | Descriptor: | 1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium}, Acetylcholinesterase, DIETHYL PHOSPHONATE, ... | | Authors: | Kovalevsky, A.Y, Gerlits, O, Radic, Z. | | Deposit date: | 2022-07-25 | | Release date: | 2022-11-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural and dynamic effects of paraoxon binding to human acetylcholinesterase by X-ray crystallography and inelastic neutron scattering.
Structure, 30, 2022
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8DT7
 | | X-ray structure of human acetylcholinesterase in complex with oxime MMB4 (hAChE-MMB4) | | Descriptor: | 1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium}, Acetylcholinesterase, GLYCEROL, ... | | Authors: | Kovalevsky, A.Y, Gerlits, O, Radic, Z. | | Deposit date: | 2022-07-25 | | Release date: | 2022-11-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.207 Å) | | Cite: | Structural and dynamic effects of paraoxon binding to human acetylcholinesterase by X-ray crystallography and inelastic neutron scattering.
Structure, 30, 2022
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7RB5
 | | Room temperature structure of hAChE in complex with substrate analog 4K-TMA | | Descriptor: | 4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM, Acetylcholinesterase | | Authors: | Kovalevsky, A, Gerlits, O, Radic, Z. | | Deposit date: | 2021-07-05 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Room temperature crystallography of human acetylcholinesterase bound to a substrate analogue 4K-TMA: Towards a neutron structure
Curr Res Struct Biol, 3, 2021
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7RB6
 | | Low temperature structure of hAChE in complex with substrate analog 4K-TMA | | Descriptor: | 4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM, Acetylcholinesterase, GLYCEROL, ... | | Authors: | Kovalevsky, A, Gerlits, O, Radic, Z. | | Deposit date: | 2021-07-05 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Room temperature crystallography of human acetylcholinesterase bound to a substrate analogue 4K-TMA: Towards a neutron structure
Curr Res Struct Biol, 3, 2021
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7RB7
 | | Room temperature structure of hAChE in complex with substrate analog 4K-TMA and MMB4 oxime | | Descriptor: | 1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium}, 4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM, Acetylcholinesterase | | Authors: | Kovalevsky, A, Gerlits, O, Radic, Z. | | Deposit date: | 2021-07-05 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Room temperature crystallography of human acetylcholinesterase bound to a substrate analogue 4K-TMA: Towards a neutron structure
Curr Res Struct Biol, 3, 2021
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5WEY
 | | Joint X-ray/neutron structure of Concanavalin A with alpha1-2 D-mannobiose | | Descriptor: | CALCIUM ION, Concanavalin-A, MANGANESE (II) ION, ... | | Authors: | Kovalevsky, A, Gerlits, O.O, Woods, R.J. | | Deposit date: | 2017-07-11 | | Release date: | 2017-09-13 | | Last modified: | 2023-10-04 | | Method: | NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION | | Cite: | Mannobiose Binding Induces Changes in Hydrogen Bonding and Protonation States of Acidic Residues in Concanavalin A As Revealed by Neutron Crystallography.
Biochemistry, 56, 2017
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4QX5
 | | Neutron diffraction reveals hydrogen bonds critical for cGMP-selective activation: Insights for PKG agonist design | | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, IODIDE ION, cGMP-dependent protein kinase 1 | | Authors: | Huang, G.Y, Gerlits, O.O, Blakeley, M.P, Sankaran, B, Kovalevsky, A.Y, Kim, C. | | Deposit date: | 2014-07-18 | | Release date: | 2014-11-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.318 Å) | | 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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6BQ8
 | | Joint X-ray/neutron structure of PKG II CNB-B domain in complex with 8-pCPT-cGMP | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(~2~H_2_)amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2S,4aR,6R,7R,7aS)-2-hydroxy-7-(~2~H)hydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl](~2~H)-1,9-dihydro-6H-purin-6-one, STRONTIUM ION, ... | | Authors: | Kim, C, Kovalevsky, A, Gerlits, O. | | Deposit date: | 2017-11-27 | | Release date: | 2018-03-21 | | Last modified: | 2024-04-03 | | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | | Cite: | Neutron Crystallography Detects Differences in Protein Dynamics: Structure of the PKG II Cyclic Nucleotide Binding Domain in Complex with an Activator.
Biochemistry, 57, 2018
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4O21
 | | Product complex of metal-free PKAc, ATP-gamma-S and SP20. | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Thio-phosphorylated peptide pSP20, cAMP-dependent protein kinase catalytic subunit alpha | | Authors: | Das, A, Kovalevsky, A.Y, Gerlits, O, Langan, P, Heller, W.T, Keshwani, M, Taylor, S. | | Deposit date: | 2013-12-16 | | Release date: | 2014-05-28 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Metal-Free cAMP-Dependent Protein Kinase Can Catalyze Phosphoryl Transfer.
Biochemistry, 53, 2014
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4O22
 | | Binary complex of metal-free PKAc with SP20. | | Descriptor: | Phosphorylated peptide pSP20., cAMP-dependent protein kinase catalytic subunit alpha. | | Authors: | Das, A, Kovalevsky, A.Y, Gerlits, O, Langan, P, Heller, W.T, Keshwani, M, Taylor, S.S. | | Deposit date: | 2013-12-16 | | Release date: | 2014-05-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Metal-Free cAMP-Dependent Protein Kinase Can Catalyze Phosphoryl Transfer.
Biochemistry, 53, 2014
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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: | 2023-11-08 | | 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: | 2023-11-08 | | 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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