5KWF
 
 | | Joint X-ray Neutron Structure of Cholesterol Oxidase | | Descriptor: | Cholesterol oxidase, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Golden, E, Vrielink, A, Meilleur, F, Blakeley, M. | | Deposit date: | 2016-07-18 | | Release date: | 2017-02-01 | | Last modified: | 2024-03-06 | | Method: | NEUTRON DIFFRACTION (1.499 Å), X-RAY DIFFRACTION | | Cite: | An extended N-H bond, driven by a conserved second-order interaction, orients the flavin N5 orbital in cholesterol oxidase.
Sci Rep, 7, 2017
|
|
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 | | Last modified: | 2024-05-01 | | 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
|
|
7SI9
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with PF-07321332 | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2021-10-12 | | Release date: | 2021-10-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease
Nat Commun, 13, 2022
|
|
6KMP
 | | 100K X-ray structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with tetrahedral intermediate mimic KVS-1 | | Descriptor: | N~2~-[(2R,5S)-5-({(2S,3S)-2-[(N-acetyl-L-threonyl)amino]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynonanoyl]-L-glutaminyl-L-argininamide, Protease | | Authors: | Das, A, Kovalevsky, A. | | Deposit date: | 2019-07-31 | | Release date: | 2020-07-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Visualizing Tetrahedral Oxyanion Bound in HIV-1 Protease Using Neutrons: Implications for the Catalytic Mechanism and Drug Design.
Acs Omega, 5, 2020
|
|
6PTP
 | | Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with tetrahedral intermediate mimic KVS-1 | | Descriptor: | HIV-1 Protease, N~2~-[(2R,5S)-5-({(2S,3S)-2-[(N-acetyl-L-threonyl)amino]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynonanoyl]-L-glutaminyl-L-argininamide | | Authors: | Kovalevsky, A, Das, A. | | Deposit date: | 2019-07-16 | | Release date: | 2020-06-10 | | Last modified: | 2023-10-25 | | Method: | NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION | | Cite: | Visualizing Tetrahedral Oxyanion Bound in HIV-1 Protease Using Neutrons: Implications for the Catalytic Mechanism and Drug Design.
Acs Omega, 5, 2020
|
|
5E5K
 | | Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 4.3 | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, HIV-1 protease | | Authors: | Kovalevsky, A.Y, Das, A. | | Deposit date: | 2015-10-08 | | Release date: | 2016-05-04 | | Last modified: | 2024-03-06 | | Method: | NEUTRON DIFFRACTION (1.75 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
|
|
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
|
|
8EZC
 | |
8EYS
 | |
2YCG
 | |
7ABX
 | | Perdeuterated E65Q-TIM complexed with 2-PHOSPHOGLYCOLIC ACID | | Descriptor: | 2-PHOSPHOGLYCOLIC ACID, Triosephosphate isomerase | | Authors: | Kelpsas, V, Caldararu, O, von Wachenfeldt, C, Oksanen, E. | | Deposit date: | 2020-09-09 | | Release date: | 2021-07-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Neutron structures of Leishmania mexicana triosephosphate isomerase in complex with reaction-intermediate mimics shed light on the proton-shuttling steps.
Iucrj, 8, 2021
|
|
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
|
|
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
|
|
7AZ9
 | | Perdeuterated E65Q-TIM complexed with PHOSPHOGLYCOLOHYDROXAMATE | | Descriptor: | PHOSPHOGLYCOLOHYDROXAMIC ACID, Triosephosphate isomerase | | Authors: | Kelpsas, V, Caldararu, O, von Wachenfeldt, C, Oksanen, E. | | Deposit date: | 2020-11-16 | | Release date: | 2021-07-28 | | Last modified: | 2024-05-01 | | Method: | NEUTRON DIFFRACTION (1.1 Å), X-RAY DIFFRACTION | | Cite: | Neutron structures of Leishmania mexicana triosephosphate isomerase in complex with reaction-intermediate mimics shed light on the proton-shuttling steps.
Iucrj, 8, 2021
|
|
7AZ4
 | | Perdeuterated E65Q-TIM complexed with 2-PHOSPHOGLYCOLIC ACID | | Descriptor: | 2-PHOSPHOGLYCOLIC ACID, Triosephosphate isomerase | | Authors: | Kelpsas, V, Caldararu, O, von Wachenfeldt, C, Oksanen, E. | | Deposit date: | 2020-11-16 | | Release date: | 2021-07-28 | | Last modified: | 2024-05-01 | | Method: | NEUTRON DIFFRACTION (1.15 Å), X-RAY DIFFRACTION | | Cite: | Neutron structures of Leishmania mexicana triosephosphate isomerase in complex with reaction-intermediate mimics shed light on the proton-shuttling steps.
Iucrj, 8, 2021
|
|
7AZ3
 | | Perdeuterated E65Q-TIM complexed with 2-PHOSPHOGLYCOLIC ACID | | Descriptor: | 2-PHOSPHOGLYCOLIC ACID, Triosephosphate isomerase | | Authors: | Kelpsas, V, Caldararu, O, von Wachenfeldt, C, Oksanen, E. | | Deposit date: | 2020-11-16 | | Release date: | 2021-07-28 | | Last modified: | 2024-05-01 | | Method: | NEUTRON DIFFRACTION (1.15 Å), X-RAY DIFFRACTION | | Cite: | Neutron structures of Leishmania mexicana triosephosphate isomerase in complex with reaction-intermediate mimics shed light on the proton-shuttling steps.
Iucrj, 8, 2021
|
|
7AZA
 | | Perdeuterated E65Q-TIM complexed with PHOSPHOGLYCOLOHYDROXAMATE | | Descriptor: | PHOSPHOGLYCOLOHYDROXAMIC ACID, Triosephosphate isomerase | | Authors: | Kelpsas, V, Caldararu, O, von Wachenfeldt, C, Oksanen, E. | | Deposit date: | 2020-11-16 | | Release date: | 2021-07-28 | | Last modified: | 2024-05-01 | | Method: | NEUTRON DIFFRACTION (1.1 Å), X-RAY DIFFRACTION | | Cite: | Neutron structures of Leishmania mexicana triosephosphate isomerase in complex with reaction-intermediate mimics shed light on the proton-shuttling steps.
Iucrj, 8, 2021
|
|
5JQR
 | | The Structure of Ascorbate Peroxidase Compound II formed by reaction with m-CPBA | | Descriptor: | Ascorbate peroxidase, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Kwon, H, Raven, E.L, Moody, P.C.E. | | Deposit date: | 2016-05-05 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Direct visualization of a Fe(IV)-OH intermediate in a heme enzyme.
Nat Commun, 7, 2016
|
|
3QZA
 | |
3QYS
 | |
7NTP
 | | Human myelin P2 mutant V115A | | Descriptor: | Myelin P2 protein, PALMITIC ACID | | Authors: | Uusitalo, M, Ruskamo, S, Kursula, P. | | Deposit date: | 2021-03-10 | | Release date: | 2021-09-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Human myelin protein P2: from crystallography to time-lapse membrane imaging and neuropathy-associated variants.
Febs J., 288, 2021
|
|
7NSR
 | | Myelin protein P2 I50del | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Myelin P2 protein, ... | | Authors: | Uusitalo, M, Ruskamo, S, Kursula, P. | | Deposit date: | 2021-03-08 | | Release date: | 2021-09-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Human myelin protein P2: from crystallography to time-lapse membrane imaging and neuropathy-associated variants.
Febs J., 288, 2021
|
|
7NRW
 | | Human myelin protein P2 mutant M114T | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Myelin P2 protein, ... | | Authors: | Uusitalo, M, Ruskamo, S, Kursula, P. | | Deposit date: | 2021-03-04 | | Release date: | 2021-09-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Human myelin protein P2: from crystallography to time-lapse membrane imaging and neuropathy-associated variants.
Febs J., 288, 2021
|
|
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
|
|
