7GMG
 
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-e119ab4f-2 (Mpro-P2182) | | Descriptor: | (4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GKO
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-4223bc15-30 (Mpro-P0996) | | Descriptor: | (4S)-6-chloro-2-(1H-imidazole-2-sulfonyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GMX
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-90fd5f68-21 (Mpro-P2229) | | Descriptor: | 3C-like proteinase, 4-[2-(3-chlorophenyl)acetamido]-N,N-dimethylisoquinoline-6-carboxamide, CHLORIDE ION, ... | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GL4
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-1981ceba-3 (Mpro-P1638) | | Descriptor: | (4S)-6-chloro-N-(isoquinolin-4-yl)-2-(3-methoxyazetidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.868 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GND
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MIK-UNK-78dbf1b8-1 (Mpro-P2601) | | Descriptor: | (4S)-6-chloro-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.655 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GLK
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-76744c27-4 (Mpro-P1986) | | Descriptor: | (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(1-methoxycyclopropyl)methanesulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.744 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GNT
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-50a80394-2 (Mpro-P3054) | | Descriptor: | 1-{[(3'S,4'R)-6-chloro-4'-ethyl-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.561 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GM0
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-bfd29aac-1 (Mpro-P2070) | | Descriptor: | (4S)-6-chloro-2-[(1-cyanocyclopropyl)methanesulfonyl]-N-(1-methyl-1H-pyrazolo[4,3-c]pyridin-7-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GIJ
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-5d65ec79-1 (Mpro-P0097) | | Descriptor: | (4S)-6-chloro-4-[2-(dimethylamino)-2-oxoethyl]-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GMF
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-e119ab4f-3 (Mpro-P2178) | | Descriptor: | (4S)-6-chloro-2-[2-(methylamino)-2-oxoethyl]-N-(5-methylisoquinolin-4-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.805 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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5LVX
 | | Crystal structure of glucocerebrosidase with an inhibitory quinazoline modulator | | Descriptor: | 11-[(2~{R})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid, 11-[(2~{S})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zheng, J, Chen, L, Skinner, O.S, Lansbury, P, Skerlj, R, Mrosek, M, Heunisch, U, Krapp, S, Weigand, S, Charrow, J, Schwake, M, Kelleher, N.L, Silverman, R.B, Krainc, D. | | Deposit date: | 2016-09-14 | | Release date: | 2017-10-25 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | beta-Glucocerebrosidase Modulators Promote Dimerization of beta-Glucocerebrosidase and Reveal an Allosteric Binding Site.
J. Am. Chem. Soc., 140, 2018
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1NLS
 | | CONCANAVALIN A AND ITS BOUND SOLVENT AT 0.94A RESOLUTION | | Descriptor: | CALCIUM ION, CONCANAVALIN A, MANGANESE (II) ION | | Authors: | Deacon, A.M, Gleichmann, T, Helliwell, J.R, Kalb(Gilboa), A.J. | | Deposit date: | 1997-01-28 | | Release date: | 1997-11-26 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (0.94 Å) | | Cite: | The Structure of Concanavalin a and its Bound Solvent Determined with Small-Molecule Accuracy at 0.94 A Resolution
J.Chem.Soc.,Faraday Trans., 93, 1997
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4YZC
 | | Crystal structure of pIRE1alpha in complex with staurosporine | | Descriptor: | STAUROSPORINE, Serine/threonine-protein kinase/endoribonuclease IRE1 | | Authors: | Concha, N.O. | | Deposit date: | 2015-03-24 | | Release date: | 2015-11-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.494 Å) | | Cite: | Long-Range Inhibitor-Induced Conformational Regulation of Human IRE1 alpha Endoribonuclease Activity.
Mol.Pharmacol., 88, 2015
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4YZ9
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4YZD
 | | Crystal Structure of human phosphorylated IRE1alpha in complex with ADP-Mg | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Serine/threonine-protein kinase/endoribonuclease IRE1 | | Authors: | Concha, N.O. | | Deposit date: | 2015-03-24 | | Release date: | 2015-11-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.102 Å) | | Cite: | Long-Range Inhibitor-Induced Conformational Regulation of Human IRE1 alpha Endoribonuclease Activity.
Mol.Pharmacol., 88, 2015
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6ELJ
 | | FAB Fragment. AbVance: Increasing our knowledge of antibody structural space to enable faster and better decision making in antibody drug discovery | | Descriptor: | fAB heavy chain, fAB light chain | | Authors: | Benz, J, Weigand, S, Dengl, S, Schlothauer, T, Auer, J, Ehler, A, Kettenberger, H, Lorenz, S, Hirschheydt, T, Georges, G. | | Deposit date: | 2017-09-29 | | Release date: | 2017-11-08 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | AbVance: increasing our knowledge of antibody structural space to enable faster and better decision making in antibody drug discovery
To Be Published
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6ELE
 | | FAB Fragment. AbVance: Increasing our knowledge of antibody structural space to enable faster and better decision making in antibody drug discovery | | Descriptor: | 1,2-ETHANEDIOL, SODIUM ION, fAB heavy chain, ... | | Authors: | Benz, J, Weigand, S, Dengl, S, Schlothauer, T, Auer, J, Ehler, A, Kettenberger, H, Lorenz, S, Hirschheydt, T, Georges, G. | | Deposit date: | 2017-09-28 | | Release date: | 2017-11-08 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | AbVance: increasing our knowledge of antibody structural space to enable faster and better decision making in antibody drug discovery
To Be Published
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6QVP
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6GY9
 | | Fucose-functionalized precision glycomacromolecules targeting human norovirus capsid protein | | Descriptor: | 1,2-ETHANEDIOL, 2-(1H-1,2,3-triazol-1-yl)ethyl 6-deoxy-alpha-L-galactopyranoside, Capsid protein | | Authors: | Ruoff, K, Kilic, T, Hansman, G.S. | | Deposit date: | 2018-06-28 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Fucose-Functionalized Precision Glycomacromolecules Targeting Human Norovirus Capsid Protein.
Biomacromolecules, 19, 2018
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6ELL
 | | FAB Fragment. AbVance: Increasing our knowledge of antibody structural space to enable faster and better decision making in antibody drug discovery | | Descriptor: | fAB heavy chain, fAB light chain | | Authors: | Benz, J, Weigand, S, Dengl, S, Schlothauer, T, Auer, J, Ehler, A, Kettenberger, H, Lorenz, S, Hirschheydt, T, Georges, G. | | Deposit date: | 2017-09-29 | | Release date: | 2017-11-08 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | AbVance: increasing our knowledge of antibody structural space to enable faster and better decision making in antibody drug discovery
To Be Published
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6EMJ
 | | FAB Fragment. AbVance: Increasing our knowledge of antibody structural space to enable faster and better decision making in antibody drug discovery | | Descriptor: | SODIUM ION, fAB heavy chain, fAb light chain | | Authors: | Benz, J, Weigand, S, Dengl, S, Schlothauer, T, Auer, J, Ehler, A, Kettenberger, H, Lorenz, S, Hirschheydt, T, Georges, G. | | Deposit date: | 2017-10-02 | | Release date: | 2017-11-08 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | AbVance: increasing our knowledge of antibody structural space to enable faster and better decision making in antibody drug discovery
To Be Published
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6GV5
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6GV8
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5CNP
 | | X-ray crystal structure of Spermidine n1-acetyltransferase from Vibrio cholerae. | | Descriptor: | ISOPROPYL ALCOHOL, MAGNESIUM ION, Spermidine N(1)-acetyltransferase | | Authors: | Osipiuk, J, VOLKART, L, MOY, S, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-07-17 | | Release date: | 2015-07-29 | | Last modified: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Substrate-Induced Allosteric Change in the Quaternary Structure of the Spermidine N-Acetyltransferase SpeG.
J.Mol.Biol., 427, 2015
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6QCJ
 | | Human Sirt6 in complex with ADP-ribose and the inhibitor catechin gallate | | Descriptor: | (2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate, 1,2-ETHANEDIOL, NAD-dependent protein deacetylase sirtuin-6, ... | | Authors: | You, W, Steegborn, C. | | Deposit date: | 2018-12-28 | | Release date: | 2019-12-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Structural basis for the activation and inhibition of Sirtuin 6 by quercetin and its derivatives.
Sci Rep, 9, 2019
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