8GFN
 
 | | Room temperature X-ray structure of truncated SARS-CoV-2 main protease C145A mutant, residues 1-304, in complex with BBH1 | | Descriptor: | (1R,2S,5S)-N-{(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Kovalevsky, A, Coates, L. | | Deposit date: | 2023-03-08 | | Release date: | 2023-07-12 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Contribution of the catalytic dyad of SARS-CoV-2 main protease to binding covalent and noncovalent inhibitors.
J.Biol.Chem., 299, 2023
|
|
8GFO
 | |
8GFU
 | |
8GFR
 | | Room temperature X-ray structure of truncated SARS-CoV-2 main protease C145A mutant, residues 1-304, in complex with NBH2 | | Descriptor: | (1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Kovalevsky, A, Coates, L. | | Deposit date: | 2023-03-08 | | Release date: | 2023-07-12 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Contribution of the catalytic dyad of SARS-CoV-2 main protease to binding covalent and noncovalent inhibitors.
J.Biol.Chem., 299, 2023
|
|
8GFK
 | |
6BBS
 | | Joint X-ray/neutron structure of human carbonic anhydrase II in complex with brinzolamide | | Descriptor: | (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, Carbonic anhydrase 2, ZINC ION | | Authors: | Kovalevsky, A, Aggarwal, M, McKenna, R. | | Deposit date: | 2017-10-19 | | Release date: | 2018-02-28 | | Last modified: | 2024-03-13 | | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | | Cite: | "To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation.
Structure, 26, 2018
|
|
6BCC
 | | Joint X-ray/neutron structure of human carbonic anhydrase II in complex with ethoxzolamide | | Descriptor: | 6-ethoxy-1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Kovalevsky, A, McKenna, R, Aggarwal, M. | | Deposit date: | 2017-10-20 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION | | Cite: | "To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation.
Structure, 26, 2018
|
|
6BC9
 | | Joint X-ray/neutron structure of human carbonic anhydrase II in complex with dorzolamide | | Descriptor: | (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE, Carbonic anhydrase 2, ZINC ION | | Authors: | Kovalevsky, A, McKenna, R, Aggarwal, M. | | Deposit date: | 2017-10-20 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION | | Cite: | "To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation.
Structure, 26, 2018
|
|
7JUN
 | |
6E21
 | | Joint X-ray/neutron structure of PKAc with products Sr2-ADP and phosphorylated peptide SP20 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, STRONTIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Kovalevsky, A, Gerlits, O.O, Taylor, S. | | Deposit date: | 2018-07-10 | | Release date: | 2019-04-03 | | Last modified: | 2023-10-25 | | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | | Cite: | Zooming in on protons: Neutron structure of protein kinase A trapped in a product complex.
Sci Adv, 5, 2019
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
8DMD
 | |
7S3K
 | |
7RLS
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-68 | | Descriptor: | 3C-like proteinase, 6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2021-07-26 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | 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
|
|
7RMZ
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-63 | | Descriptor: | 3C-like proteinase, 6-{4-[3-chloro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2021-07-28 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | 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
|
|
7RNK
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-71 | | Descriptor: | 3C-like proteinase, 6-{4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(3H,5H)-dione | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2021-07-29 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | 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
|
|
8E4J
 | |
8E4R
 | |
8FIG
 | |
6PU8
 | | Room temperature X-ray structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with tetrahedral intermediate of keto-darunavir | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3,3-dihydroxy-1-phenylbutan-2-yl]carbamate, HIV-1 protease | | Authors: | Kovalevsky, A, Das, A. | | Deposit date: | 2019-07-17 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Visualizing Tetrahedral Oxyanion Bound in HIV-1 Protease Using Neutrons: Implications for the Catalytic Mechanism and Drug Design.
Acs Omega, 5, 2020
|
|
