6XQS
 
 | | Room-temperature X-ray Crystal structure of SARS-CoV-2 main protease in complex with Telaprevir | | Descriptor: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, 3C-like proteinase | | Authors: | Kneller, D.W, Kovalevsky, A, Coates, L. | | Deposit date: | 2020-07-10 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Malleability of the SARS-CoV-2 3CL M pro Active-Site Cavity Facilitates Binding of Clinical Antivirals.
Structure, 28, 2020
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6XQU
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6XCH
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6XQT
 | | Room-temperature X-ray Crystal structure of SARS-CoV-2 main protease in complex with Narlaprevir | | Descriptor: | (1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Kneller, D.W, Kovalevsky, A, Coates, L. | | Deposit date: | 2020-07-10 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Malleability of the SARS-CoV-2 3CL M pro Active-Site Cavity Facilitates Binding of Clinical Antivirals.
Structure, 28, 2020
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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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6MXW
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8EYP
 | | Joint X-ray/neutron structure of Salmonella typhimurium tryptophan synthase internal aldimine from microgravity-grown crystal | | Descriptor: | SODIUM ION, Tryptophan synthase alpha chain, Tryptophan synthase beta chain | | Authors: | Drago, V.N, Kovalevsky, A, Blakeley, M.P, Forsyth, V.T, Mueser, T.C. | | Deposit date: | 2022-10-28 | | Release date: | 2024-02-14 | | Last modified: | 2024-05-08 | | Method: | NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION | | Cite: | Neutron diffraction from a microgravity-grown crystal reveals the active site hydrogens of the internal aldimine form of tryptophan synthase.
Cell Rep Phys Sci, 5, 2024
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6O5V
 | | Binary complex of native hAChE with oxime reactivator RS-170B | | Descriptor: | 4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium, Acetylcholinesterase, GLYCEROL, ... | | Authors: | Gerlits, O, Kovalevsky, A, Radic, Z. | | Deposit date: | 2019-03-04 | | Release date: | 2019-05-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.152 Å) | | Cite: | Productive reorientation of a bound oxime reactivator revealed in room temperature X-ray structures of native and VX-inhibited human acetylcholinesterase.
J.Biol.Chem., 294, 2019
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6O66
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6O5R
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6MYC
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6O4W
 | | Binary complex of native hAChE with Donepezil | | Descriptor: | 1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE, Acetylcholinesterase, GLYCEROL, ... | | Authors: | Gerlits, O, Kovalevsky, A, Radic, Z. | | Deposit date: | 2019-03-01 | | Release date: | 2019-06-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | A new crystal form of human acetylcholinesterase for exploratory room-temperature crystallography studies.
Chem.Biol.Interact., 309, 2019
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6O52
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6O4X
 | | Binary complex of native hAChE with 9-aminoacridine | | Descriptor: | 9-AMINOACRIDINE, Acetylcholinesterase, GLYCEROL, ... | | Authors: | Gerlits, O, Kovalevsky, A, Radic, Z. | | Deposit date: | 2019-03-01 | | Release date: | 2019-06-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A new crystal form of human acetylcholinesterase for exploratory room-temperature crystallography studies.
Chem.Biol.Interact., 309, 2019
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6O5S
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6O50
 | | Binary complex of native hAChE with BW284c51 | | Descriptor: | 4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENTYL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM, Acetylcholinesterase, GLYCEROL, ... | | Authors: | Gerlits, O, Kovalevsky, A, Radic, Z. | | Deposit date: | 2019-03-01 | | Release date: | 2019-06-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.352 Å) | | Cite: | A new crystal form of human acetylcholinesterase for exploratory room-temperature crystallography studies.
Chem.Biol.Interact., 309, 2019
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6MYB
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4IB3
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7TX5
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7TX4
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4IB1
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4IB0
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4HKL
 | | Crystal Structures of Mutant Endo-beta-1,4-xylanase II Complexed with substrate (1.15 A) and Products (1.6 A) | | Descriptor: | Endo-1,4-beta-xylanase 2, IODIDE ION | | Authors: | Langan, P, Wan, Q, Coates, L, Kovalevsky, A. | | Deposit date: | 2012-10-15 | | Release date: | 2014-01-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.1 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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4HKO
 | | Crystal Structures of Mutant Endo-beta-1,4-xylanase II (E177Q) in the apo form | | Descriptor: | Endo-1,4-beta-xylanase 2, IODIDE ION | | Authors: | Langan, P, Wan, Q, Coates, L, Kovalevsky, A. | | Deposit date: | 2012-10-15 | | Release date: | 2014-01-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.5 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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