6GPL
 
 | | Crystal structure of human GDP-D-mannose 4,6-dehydratase in complex with GDP-4k6d-Man | | Descriptor: | 1,2-ETHANEDIOL, BICINE, GDP-mannose 4,6 dehydratase, ... | | Authors: | Pfeiffer, M, Krojer, T, Johansson, C, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Nidetzky, B, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-06-06 | | Release date: | 2018-07-18 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | A Parsimonious Mechanism of Sugar Dehydration by Human GDP-Mannose-4,6-dehydratase.
Acs Catalysis, 9, 2019
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5FZE
 | | Crystal structure of the catalytic domain of human JARID1B in complex with MC3960 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Nowak, R, Krojer, T, Johansson, C, Gileadi, C, Kupinska, K, Strain-Damerell, C, Szykowska, A, von Delft, F, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Rotili, D, Mai, A, Oppermann, U. | | Deposit date: | 2016-03-14 | | Release date: | 2017-03-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Mc3960
To be Published
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3CY2
 | | Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a beta carboline ligand II | | Descriptor: | (4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Filippakopoulos, P, Bullock, A, Fedorov, O, Huber, K, Bracher, F, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-04-25 | | Release date: | 2008-07-15 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | 7,8-Dichloro-1-oxo-beta-carbolines as a Versatile Scaffold for the Development of Potent and Selective Kinase Inhibitors with Unusual Binding Modes
J.Med.Chem., 55, 2012
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4HBX
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand | | Descriptor: | 3-methyl-6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-09-28 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit.
J.Med.Chem., 55, 2012
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8PDI
 | | The phosphatase and C2 domains of SHIP1 with covalent Z1763271112 | | Descriptor: | (5-phenyl-1,3,4-thiadiazol-2-yl)methanimine, DIMETHYL SULFOXIDE, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 | | Authors: | Bradshaw, W.J, Moreira, T, Pascoa, T.C, Bountra, C, Chalk, R, von Delft, F, Brennan, P.E, Gileadi, O. | | Deposit date: | 2023-06-12 | | Release date: | 2023-07-26 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2.
Structure, 32, 2024
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5LAR
 | | Crystal structure of p38 alpha MAPK14 in complex with VPC00628 | | Descriptor: | 5-azanyl-~{N}-[[4-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Chaikuad, A, Petersen, L.K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-06-14 | | Release date: | 2016-07-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Novel p38alpha MAP kinase inhibitors identified from yoctoReactor DNA-encoded small molecule library
Medchemcomm, 7, 2016
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4HBV
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand | | Descriptor: | 1,2-ETHANEDIOL, 6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-09-28 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit.
J.Med.Chem., 55, 2012
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2X57
 | | Crystal structure of the extracellular domain of human Vasoactive intestinal polypeptide receptor 2 | | Descriptor: | VASOACTIVE INTESTINAL POLYPEPTIDE RECEPTOR 2 | | Authors: | Pike, A.C.W, Barr, A.J, Quigley, A, Burgess Brown, N, de Riso, A, Bullock, A, Berridge, G, Muniz, J.R.C, Chaikaud, A, Vollmar, M, Krojer, T, Ugochukwu, E, von Delft, F, Edwards, A, Arrowsmith, C.H, Weigelt, J, Bountra, C, Carpenter, E.P. | | Deposit date: | 2010-02-05 | | Release date: | 2010-03-09 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of the Extracellular Domain of Human Vasoactive Intestinal Polypeptide Receptor 2
To be Published
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3UW9
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H4K8acK12ac) | | Descriptor: | Bromodomain-containing protein 4, histone 4 peptide (H4K8acK12ac) | | Authors: | Filippakopoulos, P, Felletar, I, Picaud, S, Keates, T, Muniz, J, Gileadi, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-12-01 | | Release date: | 2012-03-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Histone recognition and large-scale structural analysis of the human bromodomain family.
Cell(Cambridge,Mass.), 149, 2012
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2V7O
 | | Crystal structure of human calcium-calmodulin-dependent protein kinase II gamma | | Descriptor: | 1,2-ETHANEDIOL, BISINDOLYLMALEIMIDE IX, CALCIUM/CALMODULIN-DEPENDENT PROTEIN KINASE TYPE II GAMMA CHAIN | | Authors: | Pike, A.C.W, Rellos, P, Fedorov, O, Burgess-Brown, N, Shrestha, L, Ugochukwu, E, Pilka, E.S, von Delft, F, Edwards, A, Weigelt, J, Arrowsmith, C.H, Sundstrom, M, Knapp, S. | | Deposit date: | 2007-07-31 | | Release date: | 2007-09-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure of the Camkiidelta/Calmodulin Complex Reveals the Molecular Mechanism of Camkii Kinase Activation.
Plos Biol., 8, 2010
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4UF0
 | | Crystal structure of JmjC domain of human histone demethylase UTY in complex with epitherapuetic compound 2-(((2-((2-(dimethylamino)ethyl) (ethyl)amino)-2-oxoethyl)amino)methyl)isonicotinic acid. | | Descriptor: | 1,2-ETHANEDIOL, 2-{[(2-{[(E)-2-(dimethylamino)ethenyl](ethyl)amino}-2-oxoethyl)amino]methyl}pyridine-4-carboxylic acid, FE (II) ION, ... | | Authors: | Srikannathasan, V, Johansson, C, Gileadi, C, Tobias, K, Kopec, J, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U. | | Deposit date: | 2014-12-22 | | Release date: | 2015-01-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Nat.Chem.Biol., 12, 2016
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5FZB
 | | Crystal structure of the catalytic domain of human JARID1B in complex with Maybridge fragment 4-Pyridylthiourea (N06275b) (ligand modelled based on PANDDA event map, SGC - Diamond I04-1 fragment screening) | | Descriptor: | 1,2-ETHANEDIOL, 1-pyridin-4-ylthiourea, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Nowak, R, Krojer, T, Johansson, C, Kupinska, K, Szykowska, A, Pearce, N, Talon, R, Collins, P, Gileadi, C, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, von Delft, F, Brennan, P.E, Oppermann, U. | | Deposit date: | 2016-03-12 | | Release date: | 2016-03-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Maybridge Fragment 4-Pyridylthiourea (N06275B) (Ligand Modelled Based on Pandda Event Map, Sgc -Diamond I04-1 Fragment Screening)
To be Published
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4J0S
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | | Descriptor: | 1,2-ETHANEDIOL, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-hydroxy(phenyl)methyl]phenol, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, Hewings, D.S, von Delft, F, Conway, S.J, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-01-31 | | Release date: | 2013-02-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Optimization of 3,5-dimethylisoxazole derivatives as potent bromodomain ligands.
J.Med.Chem., 56, 2013
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2X18
 | | The crystal structure of the PH domain of human AKT3 protein kinase | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, RAC-GAMMA SERINE/THREONINE-PROTEIN KINASE | | Authors: | Vollmar, M, Wang, J, Zhang, Y, Elkins, J.M, Burgess-Brown, N, Chaikuad, A, Pike, A.C.W, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Knapp, S. | | Deposit date: | 2009-12-22 | | Release date: | 2010-03-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | The Crystal Structure of the Ph Domain of Human Akt3 Protein Kinase
To be Published
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2WM3
 | | Crystal structure of NmrA-like family domain containing protein 1 in complex with niflumic acid | | Descriptor: | 2-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}NICOTINIC ACID, CHLORIDE ION, GLYCEROL, ... | | Authors: | Bhatia, C, Yue, W.W, Niesen, F, Pilka, E, Ugochukwu, E, Savitsky, P, Hozjan, V, Roos, A.K, Filippakopoulos, P, von Delft, F, Heightman, T, Arrowsmith, C, Weigelt, J, Edwards, A, Bountra, C, Oppermann, U. | | Deposit date: | 2009-06-29 | | Release date: | 2009-08-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal Structure of Nmra-Like Family Domain Containing Protein 1 in Complex with Niflumic Acid
To be Published
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2WZK
 | | Structure of the Cul5 N-terminal domain at 2.05A resolution. | | Descriptor: | 1,2-ETHANEDIOL, CULLIN-5 | | Authors: | Muniz, J.R.C, Ayinampudi, V, Zhang, Y, Babon, J.J, Chaikuad, A, Krojer, T, Pike, A.C.W, Vollmar, M, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Bullock, A.N. | | Deposit date: | 2009-11-30 | | Release date: | 2009-12-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Molecular Architecture of the Ankyrin Socs Box Family of Cul5-Dependent E3 Ubiquitin Ligases
J.Mol.Biol., 425, 2013
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3KHU
 | | Crystal structure of human UDP-glucose dehydrogenase Glu161Gln, in complex with thiohemiacetal intermediate | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, UDP-glucose 6-dehydrogenase, ... | | Authors: | Chaikuad, A, Egger, S, Yue, W.W, Guo, K, Sethi, R, Filippakopoulos, P, Muniz, J.R.C, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A.M, Kavanagh, K.L, Nidetzky, B, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-10-30 | | Release date: | 2009-11-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and Kinetic Evidence That Catalytic Reaction of Human UDP-glucose 6-Dehydrogenase Involves Covalent Thiohemiacetal and Thioester Enzyme Intermediates.
J.Biol.Chem., 287, 2012
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7GB8
 | | 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 JAN-GHE-83b26c96-14 (Mpro-x10247) | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-methylpyridin-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide | | 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 (1.957 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GBA
 | | 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 ANT-OPE-d972fbad-1 (Mpro-x10296) | | Descriptor: | 1-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}propan-1-one, 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 (1.699 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GBK
 | | 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 ALP-POS-95b75b4d-2 (Mpro-x10359) | | Descriptor: | 2-(3-hydroxyphenyl)-N-(4-methylpyridin-3-yl)acetamide, 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 (1.5 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GBJ
 | | 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-590ac91e-32 (Mpro-x10355) | | Descriptor: | 3C-like proteinase, 7-fluoro-N-[2-(2-methoxyphenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide, 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 (1.549 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GBY
 | | 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-590ac91e-5 (Mpro-x10473) | | Descriptor: | (2R)-3-cyclopropyl-2-methyl-N-(4-methylpyridin-3-yl)propanamide, 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 (1.608 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GC0
 | | 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-590ac91e-21 (Mpro-x10476) | | Descriptor: | (5R)-N-(4-methylpyridin-3-yl)spiro[2.4]heptane-5-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 (1.579 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GCB
 | | 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 JAN-GHE-83b26c96-13 (Mpro-x10565) | | Descriptor: | 2-(3-iodophenyl)-N-(4-methylpyridin-3-yl)acetamide, 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 (1.608 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GCG
 | | 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 JAN-GHE-83b26c96-21 (Mpro-x10606) | | Descriptor: | 3-chloro-N-(4-methylpyridin-3-yl)benzene-1-sulfonamide, 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 (1.887 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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