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2WO6
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BU of 2wo6 by Molmil
Human Dual-Specificity Tyrosine-Phosphorylation-Regulated Kinase 1A in complex with a consensus substrate peptide
Descriptor: ARTIFICIAL CONSENSUS SEQUENCE, CHLORIDE ION, DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION- REGULATED KINASE 1A, ...
Authors:Roos, A.K, Soundararajan, M, Elkins, J.M, Fedorov, O, Eswaran, J, Phillips, C, Pike, A.C.W, Ugochukwu, E, Muniz, J.R.C, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Wikstrom, M, Edwards, A, Bountra, C, Knapp, S.
Deposit date:2009-07-22
Release date:2009-08-18
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structures of Down Syndrome Kinases, Dyrks, Reveal Mechanisms of Kinase Activation and Substrate Recognition.
Structure, 21, 2013
2V62
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BU of 2v62 by Molmil
Structure of vaccinia-related kinase 2
Descriptor: 1,2-ETHANEDIOL, MAGNESIUM ION, SERINE/THREONINE-PROTEIN KINASE VRK2, ...
Authors:Bunkoczi, G, Eswaran, J, Cooper, C, Fedorov, O, Keates, T, Rellos, P, Salah, E, Savitsky, P, Ugochukwu, E, von Delft, F, Arrowsmith, C.H, Edwards, A, Sundstrom, M, Weigelt, J, Knapp, S.
Deposit date:2007-07-13
Release date:2007-08-21
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure of the Pseudokinase Vrk3 Reveals a Degraded Catalytic Site, a Highly Conserved Kinase Fold, and a Putative Regulatory Binding Site.
Structure, 17, 2009
3GG3
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BU of 3gg3 by Molmil
Crystal Structure of the Bromodomain of Human PCAF
Descriptor: CHLORIDE ION, Histone acetyltransferase PCAF
Authors:Filippakopoulos, P, Keates, T, Picaud, S, Rehana, K, Fedorov, O, Ugochukwu, E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2009-02-27
Release date:2009-03-17
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Histone recognition and large-scale structural analysis of the human bromodomain family.
Cell(Cambridge,Mass.), 149, 2012
3H9R
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BU of 3h9r by Molmil
Crystal structure of the kinase domain of type I activin receptor (ACVR1) in complex with FKBP12 and dorsomorphin
Descriptor: 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine, Activin receptor type-1, Peptidyl-prolyl cis-trans isomerase FKBP1A, ...
Authors:Chaikuad, A, Alfano, I, Shrestha, B, Muniz, J.R.C, Petrie, K, Fedorov, O, Phillips, C, Bishop, S, Mahajan, P, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Bullock, A, Structural Genomics Consortium (SGC)
Deposit date:2009-04-30
Release date:2009-06-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structure of the Bone Morphogenetic Protein Receptor ALK2 and Implications for Fibrodysplasia Ossificans Progressiva.
J.Biol.Chem., 287, 2012
3IQ7
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BU of 3iq7 by Molmil
Crystal Structure of human Haspin in complex with 5-Iodotubercidin
Descriptor: (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, 1,2-ETHANEDIOL, IODIDE ION, ...
Authors:Filippakopoulos, P, Eswaran, J, Keates, T, Burgess-Brown, N, Fedorov, O, Pike, A.C.W, Von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2009-08-19
Release date:2009-09-08
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure and functional characterization of the atypical human kinase haspin.
Proc.Natl.Acad.Sci.USA, 106, 2009
3JPV
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BU of 3jpv by Molmil
Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a pyrrolo[2,3-a]carbazole ligand
Descriptor: 1,10-dihydropyrrolo[2,3-a]carbazole-3-carbaldehyde, Peptide (PIMTIDE) ARKRRRHPSGPPTA, Proto-oncogene serine/threonine-protein kinase Pim-1
Authors:Filippakopoulos, P, Bullock, A.N, Fedorov, O, Akue-Gedu, R, Rossignol, E, Azzaro, S, Bain, J, Cohen, P, Prudhomme, M, Moreau, P, Amizon, F, von Delft, F, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2009-09-04
Release date:2009-10-27
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Synthesis, kinase inhibitory potencies, and in vitro antiproliferative evaluation of new pim kinase inhibitors.
J.Med.Chem., 52, 2009
3K2L
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BU of 3k2l by Molmil
Crystal Structure of dual-specificity tyrosine phosphorylation regulated kinase 2 (DYRK2)
Descriptor: CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 2, SODIUM ION, ...
Authors:Filippakopoulos, P, Myrianthopoulos, V, Soundararajan, M, Krojer, T, Hapka, E, Fedorov, O, Berridge, G, Wang, J, Shrestha, L, Pike, A.C.W, Ugochukwu, E, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Bountra, C, Mikros, E, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2009-09-30
Release date:2009-10-13
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Structures of Down Syndrome Kinases, DYRKs, Reveal Mechanisms of Kinase Activation and Substrate Recognition.
Structure, 21, 2013
2IWI
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BU of 2iwi by Molmil
CRYSTAL STRUCTURE OF THE HUMAN PIM2 IN COMPLEX WITH A RUTHENIUM ORGANOMETALLIC LIGAND RU1
Descriptor: RUTHENIUM-PYRIDOCARBAZOLE-1, SERINE/THREONINE-PROTEIN KINASE PIM-2
Authors:Russo, S, Debreczeni, J.E, Amos, A, Bullock, A.N, Fedorov, O, Niesen, F, Sobott, F, Turnbull, A, Pike, A.C.W, Ugochukwu, E, Papagrigoriou, E, Bunkoczi, G, Gorrec, F, Edwards, A, Arrowsmith, C, Weigelt, J, Sundstrom, M, von Delft, F, Knapp, S.
Deposit date:2006-06-30
Release date:2006-08-02
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of the PIM2 kinase in complex with an organoruthenium inhibitor.
PLoS ONE, 4, 2009
2J7T
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BU of 2j7t by Molmil
Crystal structure of human serine threonine kinase-10 bound to SU11274
Descriptor: (3Z)-N-(3-CHLOROPHENYL)-3-({3,5-DIMETHYL-4-[(4-METHYLPIPERAZIN-1-YL)CARBONYL]-1H-PYRROL-2-YL}METHYLENE)-N-METHYL-2-OXOINDOLINE-5-SULFONAMIDE, ACETATE ION, CALCIUM ION, ...
Authors:Pike, A.C.W, Rellos, P, Fedorov, O, Das, S, Debreczeni, J, Sobott, F, Watt, S, Savitsky, P, Eswaran, J, Turnbull, A.P, Papagrigoriou, E, Ugochukwa, E, Gorrec, F, Umeano, C.C, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Sundstrom, M, Knapp, S.
Deposit date:2006-10-17
Release date:2006-11-07
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Activation Segment Dimerization: A Mechanism for Kinase Autophosphorylation of Non-Consensus Sites.
Embo J., 27, 2008
2J51
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BU of 2j51 by Molmil
Crystal structure of Human STE20-like kinase bound to 5-Amino-3-((4-(aminosulfonyl)phenyl)amino) -N-(2,6-difluorophenyl)-1H-1,2,4-triazole- 1-carbothioamide
Descriptor: 1,2-ETHANEDIOL, 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE, STE20-LIKE SERINE/THREONINE-PROTEIN KINASE, ...
Authors:Pike, A.C.W, Rellos, P, Fedorov, O, Keates, T, Salah, E, Savitsky, P, Papagrigoriou, E, Turnbull, A.P, Debreczeni, J.E, von Delft, F, Arrowsmith, C, Edwards, A, Weigelt, J, Sundstrom, M, Knapp, S.
Deposit date:2006-09-08
Release date:2006-10-03
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Activation Segment Dimerization: A Mechanism for Kinase Autophosphorylation of Non-Consensus Sites.
Embo J., 27, 2008
2BWJ
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BU of 2bwj by Molmil
Structure of adenylate kinase 5
Descriptor: ADENOSINE MONOPHOSPHATE, ADENYLATE KINASE 5, CHLORIDE ION, ...
Authors:Bunkoczi, G, Filippakopoulos, P, Fedorov, O, Jansson, A, Longman, E, Ugochukwu, E, Knapp, S, von Delft, F, Arrowsmith, C, Edwards, A, Sundstrom, M, Weigelt, J.
Deposit date:2005-07-14
Release date:2005-07-21
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure of Adenylate Kinase 5
To be Published
2IVX
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BU of 2ivx by Molmil
Crystal structure of human cyclin T2 at 1.8 A resolution
Descriptor: 1,2-ETHANEDIOL, CYCLIN-T2
Authors:Debreczeni, J.E, Bullock, A.N, Fedorov, O, Savitsky, P, Berridge, G, Das, S, Pike, A.C.W, Turnbull, A, Ugochukwu, E, Papagrigoriou, E, Gorrec, F, Sundstrom, M, Edwards, A, Arrowsmith, C, Weigelt, J, von Delft, F, Knapp, S.
Deposit date:2006-06-21
Release date:2006-07-19
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The structure of P-TEFb (CDK9/cyclin T1), its complex with flavopiridol and regulation by phosphorylation.
EMBO J., 27, 2008
2JFM
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BU of 2jfm by Molmil
CRYSTAL STRUCTURE OF HUMAN STE20-LIKE KINASE (UNLIGANDED FORM)
Descriptor: 1,2-ETHANEDIOL, STE20-LIKE SERINE-THREONINE KINASE
Authors:Pike, A.C.W, Rellos, P, Fedorov, O, Keates, T, Salah, E, Savitsky, P, Papagrigoriou, E, Bunkoczi, G, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Sundstrom, M, Knapp, S.
Deposit date:2007-02-02
Release date:2007-02-27
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Activation Segment Dimerization: A Mechanism for Kinase Autophosphorylation of Non-Consensus Sites.
Embo J., 27, 2008
2BQ0
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BU of 2bq0 by Molmil
14-3-3 Protein Beta (Human)
Descriptor: 14-3-3 BETA/ALPHA
Authors:Yang, X, Elkins, J.M, Fedorov, O, Longman, E.J, Sobott, L, Ball, L.J, Sundstrom, M, Arrowsmith, C, Edwards, A, Doyle, D.A.
Deposit date:2005-04-26
Release date:2005-05-06
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural Basis for Protein-Protein Interactions in the 14-3-3 Protein Family.
Proc.Natl.Acad.Sci.USA, 103, 2006
2BR9
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BU of 2br9 by Molmil
14-3-3 Protein Epsilon (Human) Complexed to Peptide
Descriptor: 14-3-3 PROTEIN EPSILON, CONSENSUS PEPTIDE FOR 14-3-3 PROTEINS
Authors:Yang, X, Elkins, J.M, Soundararajan, M, Fedorov, O, Sundstrom, M, Edwards, A, Arrowsmith, C, Doyle, D.A.
Deposit date:2005-05-03
Release date:2005-05-12
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural Basis for Protein-Protein Interactions in the 14-3-3 Protein Family.
Proc.Natl.Acad.Sci.USA, 103, 2006
2JFL
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BU of 2jfl by Molmil
CRYSTAL STRUCTURE OF HUMAN STE20-LIKE KINASE (DIPHOSPHORYLATED FORM) BOUND TO 5- AMINO-3-((4-(AMINOSULFONYL)PHENYL)AMINO)-N-(2,6- DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE
Descriptor: 1,2-ETHANEDIOL, 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE, CHLORIDE ION, ...
Authors:Pike, A.C.W, Rellos, P, Fedorov, O, Keates, T, Salah, E, Savitsky, P, Papagrigoriou, E, Bunkoczi, G, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Sundstrom, M, Knapp, S.
Deposit date:2007-02-02
Release date:2007-02-27
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Activation Segment Dimerization: A Mechanism for Kinase Autophosphorylation of Non-Consensus Sites.
Embo J., 27, 2008
2JII
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BU of 2jii by Molmil
Structure of vaccinia related kinase 3
Descriptor: 1,2-ETHANEDIOL, SERINE/THREONINE-PROTEIN KINASE VRK3 MOLECULE: VACCINIA RELATED KINASE 3
Authors:Bunkoczi, G, Eswaran, J, Pike, A.C.W, Uppenberg, J, Ugochukwu, E, von Delft, F, Cooper, C, Salah, E, Savitsky, P, Burgess-Brown, N, Keates, T, Fedorov, O, Sobott, F, Arrowsmith, C.H, Edwards, A, Sundstrom, M, Weigelt, J, Knapp, S.
Deposit date:2007-06-28
Release date:2007-07-10
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure of the pseudokinase VRK3 reveals a degraded catalytic site, a highly conserved kinase fold, and a putative regulatory binding site.
Structure, 17, 2009
3D7C
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BU of 3d7c by Molmil
Crystal structure of the bromodomain of human GCN5, the general control of amino-acid synthesis protein 5-like 2
Descriptor: General control of amino acid synthesis protein 5-like 2
Authors:Filippakopoulos, P, Eswaran, J, Picaud, S, Fedorov, O, Murray, J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2008-05-21
Release date:2008-07-15
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Histone recognition and large-scale structural analysis of the human bromodomain family.
Cell(Cambridge,Mass.), 149, 2012
3DAI
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BU of 3dai by Molmil
Crystal structure of the bromodomain of the human ATAD2
Descriptor: ATPase family AAA domain-containing protein 2, CHLORIDE ION, SULFATE ION
Authors:Filippakopoulos, P, Keates, T, Picaud, S, Fedorov, O, Roos, A.K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2008-05-29
Release date:2008-09-09
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Histone recognition and large-scale structural analysis of the human bromodomain family.
Cell(Cambridge,Mass.), 149, 2012
3DWY
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BU of 3dwy by Molmil
Crystal Structure of the Bromodomain of Human CREBBP
Descriptor: 1,2-ETHANEDIOL, CREB-binding protein
Authors:Filippakopoulos, P, Picaud, S, Fedorov, O, Karim, R, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Wickstroem, M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2008-07-23
Release date:2008-08-05
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Histone recognition and large-scale structural analysis of the human bromodomain family.
Cell(Cambridge,Mass.), 149, 2012
5EK9
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BU of 5ek9 by Molmil
Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline inhibitor
Descriptor: Bromodomain-containing protein 2, propan-2-yl ~{N}-[(2~{S},4~{R})-1-ethanoyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate
Authors:Tallant, C, Slavish, P.J, Siejka, P, Bharatham, N, Shadrick, W.R, Chai, S, Young, B.M, Boyd, V.A, Heroven, C, Picaud, S, Fedorov, O, Chen, T, Lee, R.E, Guy, R.K, Shelat, A.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2015-11-03
Release date:2016-11-16
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Exploiting a water network to achieve enthalpy-driven, bromodomain-selective BET inhibitors.
Bioorg. Med. Chem., 26, 2018
3G2F
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BU of 3g2f by Molmil
Crystal structure of the kinase domain of bone morphogenetic protein receptor type II (BMPR2) at 2.35 A resolution
Descriptor: 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Bone morphogenetic protein receptor type-2, ...
Authors:Chaikuad, A, Thangaratnarajah, C, Roos, A.K, Filippakopoulos, P, Salah, E, Phillips, C, Keates, T, Fedorov, O, Chalk, R, Petrie, K, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Bullock, A, Structural Genomics Consortium (SGC)
Deposit date:2009-01-31
Release date:2009-02-17
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structural consequences of BMPR2 kinase domain mutations causing pulmonary arterial hypertension.
Sci Rep, 9, 2019
7GEH
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BU of 7geh by Molmil
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-06d94977-2 (Mpro-x11432)
Descriptor: 2-(1H-benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide, 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 (1.23 Å)
Cite:Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GBA
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BU of 7gba by Molmil
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
7GBG
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BU of 7gbg by Molmil
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-83b26c96-1 (Mpro-x10329)
Descriptor: (2S)-2-(3-chlorophenyl)-N-(5-methylpyridazin-4-yl)butanamide, 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 (1.461 Å)
Cite:Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023

221051

數據於2024-06-12公開中

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