4UX6
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![BU of 4ux6 by Molmil](/molmil-images/mine/4ux6) | The discovery of novel, potent and highly selective inhibitors of inducible nitric oxide synthase (iNOS) | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, NITRIC OXIDE SYNTHASE, INDUCIBLE, ... | Authors: | Cheshire, D.R, Andrews, G, Beaton, H.G, Birkinshaw, T, Boughton-Smith, N, Connolly, S, Cook, T.R, Cooper, A, Cooper, S.L, Cox, D, Dixon, J, Gensmantel, N, Hamley, P.J, Harrison, R, Hartopp, P, Kack, H, Luker, T, Mete, A, Millichip, I, Nicholls, D.J, Pimm, A.D, St-Gallay, S.A, Wallace, A.V. | Deposit date: | 2014-08-19 | Release date: | 2014-10-08 | Last modified: | 2018-01-17 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | The Discovery of Novel, Potent and Highly Selective Inhibitors of Inducible Nitric Oxide Synthase (Inos). Bioorg.Med.Chem.Lett., 21, 2011
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6DCG
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![BU of 6dcg by Molmil](/molmil-images/mine/6dcg) | Discovery of MK-8353: An Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology | Descriptor: | (3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Boga, S.B, Deng, Y, Zhu, L, Nan, Y, Cooper, A, Shipps Jr, G.W, Doll, R, Shih, N, Zhu, H, Sun, R, Wang, T, Paliwal, S, Tsui, H, Gao, X, Yao, X, Desai, J, Wang, J, Alhassan, A.B, Kelly, J, Patel, M, Muppalla, K, Gudipati, S, Zhang, L, Buevich, A, Hesk, D, Carr, D, Dayananth, P, Mei, H, Cox, K, Sherborne, B, Hruza, A.W, Xiao, L, Jin, W, Long, B, Liu, G, Taylor, S.A, Kirschmeier, P, Windsor, W.T, Bishop, R, Samatar, A.A. | Deposit date: | 2018-05-06 | Release date: | 2018-08-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | MK-8353: Discovery of an Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology. ACS Med Chem Lett, 9, 2018
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4UET
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![BU of 4uet by Molmil](/molmil-images/mine/4uet) | Diversity in the structures and ligand binding sites among the fatty acid and retinol binding proteins of nematodes revealed by Na-FAR-1 from Necator americanus | Descriptor: | NEMATODE FATTY ACID RETINOID BINDING PROTEIN | Authors: | Rey-Burusco, M.F, Ibanez Shimabukuro, M, Griffiths, K, Cooper, A, Kennedy, M.W, Corsico, B, Smith, B.O, Griffiths, K. | Deposit date: | 2014-12-18 | Release date: | 2015-09-16 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Diversity in the Structures and Ligand Binding Sites of Nematode Fatty Acid and Retinol Binding Proteins Revealed by Na-Far-1 from Necator Americanus. Biochem.J., 471, 2015
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8F45
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![BU of 8f45 by Molmil](/molmil-images/mine/8f45) | Crystal structure of SARS-CoV-2 3CL protease in complex with a phenyl dimethyl sulfane inhibitor (cyclopropyl ketoamide warhead) | Descriptor: | (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(2~{S},3~{S})-3-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, 3C-like proteinase | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2022-11-10 | Release date: | 2022-11-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8F46
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![BU of 8f46 by Molmil](/molmil-images/mine/8f46) | Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl phenyl sulfane inhibitor (cyano warhead) | Descriptor: | 3C-like proteinase, N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucinamide, TETRAETHYLENE GLYCOL | Authors: | Liu, L, Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2022-11-10 | Release date: | 2022-11-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8F44
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![BU of 8f44 by Molmil](/molmil-images/mine/8f44) | Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl phenyl sulfane inhibitor | Descriptor: | (1R,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, 3C-like proteinase, ... | Authors: | Liu, L, Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2022-11-10 | Release date: | 2022-11-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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6MV1
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![BU of 6mv1 by Molmil](/molmil-images/mine/6mv1) | 2.15A resolution structure of the CS-b5R domains of human Ncb5or (NAD+ form) | Descriptor: | Cytochrome b5 reductase 4, FLAVIN-ADENINE DINUCLEOTIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Benson, D.R, Cooper, A, Gao, P, Zhu, H. | Deposit date: | 2018-10-24 | Release date: | 2019-07-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Crystal structures of the naturally fused CS and cytochrome b5reductase (b5R) domains of Ncb5or reveal an expanded CS fold, extensive CS-b5R interactions and productive binding of the NAD(P)+nicotinamide ring. Acta Crystallogr D Struct Biol, 75, 2019
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6MV2
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![BU of 6mv2 by Molmil](/molmil-images/mine/6mv2) | 2.05A resolution structure of the CS-b5R domains of human Ncb5or (NADP+ form) | Descriptor: | Cytochrome b5 reductase 4, FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Benson, D.R, Cooper, A, Gao, P, Zhu, H. | Deposit date: | 2018-10-24 | Release date: | 2019-07-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Crystal structures of the naturally fused CS and cytochrome b5reductase (b5R) domains of Ncb5or reveal an expanded CS fold, extensive CS-b5R interactions and productive binding of the NAD(P)+nicotinamide ring. Acta Crystallogr D Struct Biol, 75, 2019
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2Y37
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![BU of 2y37 by Molmil](/molmil-images/mine/2y37) | The discovery of novel, potent and highly selective inhibitors of inducible nitric oxide synthase (iNOS) | Descriptor: | 2-[(1R)-3-amino-1-phenyl-propoxy]-4-chloro-benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, ... | Authors: | Cheshire, D.R, Andrews, G, Beaton, H.G, Birkinshaw, T.N, Boughton-Smith, N, Connolly, S, Cook, T.R, Cooper, A, Cooper, S.L, Cox, D, Dixon, J, Gensmantel, N, Hamley, P.J, Harrison, R, Hartopp, P, Kack, H, Luker, T, Mete, A, Millichip, I, Nicholls, D.J, Pimm, A.D, St-Gallay, S.A, Wallace, A.V. | Deposit date: | 2010-12-19 | Release date: | 2011-04-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The Discovery of Novel, Potent and Highly Selective Inhibitors of Inducible Nitric Oxide Synthase (Inos). Bioorg.Med.Chem.Lett., 21, 2011
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3KSQ
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![BU of 3ksq by Molmil](/molmil-images/mine/3ksq) | Discovery of C-Imidazole Azaheptapyridine FPT Inhibitors | Descriptor: | FARNESYL DIPHOSPHATE, Farnesyltransferase, CAAX box, ... | Authors: | Zhu, H.Y, Cooper, A.B, Njoroge, G, Kirschmeier, P, Strickland, C, Hruza, A, Girijavallabhan, V.M. | Deposit date: | 2009-11-23 | Release date: | 2010-01-26 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of C-imidazole azaheptapyridine FPT inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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8UA2
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![BU of 8ua2 by Molmil](/molmil-images/mine/8ua2) | Crystal Structure of infected cell protein 0 (ICP0) from herpes simplex virus 1 (proteolyzed fragment) | Descriptor: | IODIDE ION, RL2 | Authors: | Lovell, S, Kashipathy, M, Battaile, K.P, Cooper, A, Davido, D. | Deposit date: | 2023-09-20 | Release date: | 2024-02-28 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | HSV-1 ICP0 dimer domain adopts a novel beta-barrel fold. Proteins, 92, 2024
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8UA5
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![BU of 8ua5 by Molmil](/molmil-images/mine/8ua5) | Crystal Structure of infected cell protein 0 (ICP0) from herpes simplex virus 1 (A636-Q776) | Descriptor: | CHLORIDE ION, GLYCEROL, IODIDE ION, ... | Authors: | Lovell, S, Kashipathy, M, Battaile, K.P, Cooper, A, Davido, D. | Deposit date: | 2023-09-20 | Release date: | 2024-02-28 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | HSV-1 ICP0 dimer domain adopts a novel beta-barrel fold. Proteins, 92, 2024
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4QYY
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![BU of 4qyy by Molmil](/molmil-images/mine/4qyy) | Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase State | Descriptor: | (3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Deng, Y, Shipps, G.W, Cooper, A, English, J.M, Annis, D.A, Carr, D, Nan, Y, Wang, T, Zhu, Y.H, Chuang, C, Dayananth, P, Hruza, A.W, Xiao, L, Jin, W, Kirschmeier, P, Windsor, W.T, Samatar, A.A. | Deposit date: | 2014-07-26 | Release date: | 2014-11-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase. J.Med.Chem., 57, 2014
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1XGK
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![BU of 1xgk by Molmil](/molmil-images/mine/1xgk) | CRYSTAL STRUCTURE OF N12G AND A18G MUTANT NMRA | Descriptor: | CHLORIDE ION, GLYCEROL, NITROGEN METABOLITE REPRESSION REGULATOR NMRA, ... | Authors: | Lamb, H.K, Ren, J, Park, A, Johnson, C, Leslie, K, Cocklin, S, Thompson, P, Mee, C, Cooper, A, Stammers, D.K, Hawkins, A.R. | Deposit date: | 2004-09-17 | Release date: | 2004-12-14 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Modulation of the ligand binding properties of the transcription repressor NmrA by GATA-containing DNA and site-directed mutagenesis Protein Sci., 13, 2004
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5HD4
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![BU of 5hd4 by Molmil](/molmil-images/mine/5hd4) | Dissecting Therapeutic Resistance to ERK Inhibition Rat Wild Type SCH772984 in complex with (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide | Descriptor: | (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | Authors: | Jha, S, Morris, E.J, Hruza, A, Mansueto, M.S, Schroeder, G, Arbanas, J, McMasters, D, Restaino, C.R, Dayananth, R, Black, S, Elsen, N.L, Mannarino, A, Cooper, A, Fawell, S, Zawel, L, Jayaraman, L, Samatar, A.A. | Deposit date: | 2016-01-04 | Release date: | 2016-02-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Dissecting Therapeutic Resistance to ERK Inhibition. Mol.Cancer Ther., 15, 2016
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5HD7
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![BU of 5hd7 by Molmil](/molmil-images/mine/5hd7) | Dissecting Therapeutic Resistance to ERK Inhibition Rat Mutant SCH772984 in complex with (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide | Descriptor: | (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Jha, S, Morris, E.J, Hruza, A, Mansueto, M.S, Schroeder, G, Arbanas, J, McMasters, D, Restaino, C.R, Dayananth, R, Black, S, Elsen, N.L, Mannarino, A, Cooper, A, Fawell, S, Zawel, L, Jayaraman, L, Samatar, A.A. | Deposit date: | 2016-01-04 | Release date: | 2016-02-24 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Dissecting Therapeutic Resistance to ERK Inhibition. Mol.Cancer Ther., 15, 2016
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3ZPM
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![BU of 3zpm by Molmil](/molmil-images/mine/3zpm) | Solution structure of latherin | Descriptor: | LATHERIN | Authors: | Vance, S.J, MacDonald, R.E, Cooper, A, Kennedy, M.W, Smith, B.O. | Deposit date: | 2013-02-28 | Release date: | 2013-06-26 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | The structure of latherin, a surfactant allergen protein from horse sweat and saliva. J R Soc Interface, 10, 2013
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5AE8
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![BU of 5ae8 by Molmil](/molmil-images/mine/5ae8) | Crystal structure of mouse PI3 kinase delta in complex with GSK2269557 | Descriptor: | 6-(1H-Indol-4-yl)-4-(5-{[4-(1-methylethyl)-1-piperazinyl]methyl}-1,3-oxazol-2-yl)-1H-indazole, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Down, K.D, Amour, A, Baldwin, I.R, Cooper, A.W.J, Deakin, A.M, Felton, L.M, Guntrip, S.B, Hardy, C, Harrison, Z.A, Jones, K.L, Jones, P, Keeling, S.E, Le, J, Livia, S, Lucas, F, Lunniss, C.J, Parr, N.J, Robinson, E, Rowland, P, Smith, S, Thomas, D.A, Vitulli, G, Washio, Y, Hamblin, N. | Deposit date: | 2015-08-26 | Release date: | 2015-09-16 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Optimization of Novel Indazoles as Highly Potent and Selective Inhibitors of Phosphoinositide 3-Kinase Gamma for the Treatment of Respiratory Disease. J.Med.Chem., 58, 2015
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5AE9
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![BU of 5ae9 by Molmil](/molmil-images/mine/5ae9) | Crystal structure of mouse PI3 kinase delta in complex with GSK2292767 | Descriptor: | N-[5-[4-(5-{[(2R,6S)-2,6-DIMETHYL-4-MORPHOLINYL]METHYL}-1,3-OXAZOL-2-YL)-1H-INDAZOL-6-YL]-2-(METHYLOXY)-3-PYRIDINYL]METHANESULFONAMIDE, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Down, K.D, Amour, A, Baldwin, I.R, Cooper, A.W.J, Deakin, A.M, Felton, L.M, Guntrip, S.B, Hardy, C, Harrison, Z.A, Jones, K.L, Jones, P, Keeling, S.E, Le, J, Livia, S, Lucas, F, Lunniss, C.J, Parr, N.J, Robinson, E, Rowland, P, Smith, S, Thomas, D.A, Vitulli, G, Washio, Y, Hamblin, N. | Deposit date: | 2015-08-26 | Release date: | 2015-09-16 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Optimization of Novel Indazoles as Highly Potent and Selective Inhibitors of Phosphoinositide 3-Kinase Gamma for the Treatment of Respiratory Disease. J.Med.Chem., 58, 2015
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1XBD
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![BU of 1xbd by Molmil](/molmil-images/mine/1xbd) | INTERNAL XYLAN BINDING DOMAIN FROM CELLULOMONAS FIMI XYLANASE D, NMR, 5 STRUCTURES | Descriptor: | XYLANASE D | Authors: | Simpson, P.J, Bolam, D.N, Cooper, A, Ciruela, A, Hazlewood, G.P, Gilbert, H.J, Williamson, M.P. | Deposit date: | 1998-10-16 | Release date: | 1999-07-21 | Last modified: | 2022-03-02 | Method: | SOLUTION NMR | Cite: | A family IIb xylan-binding domain has a similar secondary structure to a homologous family IIa cellulose-binding domain but different ligand specificity. Structure Fold.Des., 7, 1999
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9BK2
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![BU of 9bk2 by Molmil](/molmil-images/mine/9bk2) | Crystal structure of Lactate dehydrogenase in complex with 4-((4-(1-methyl-1H-imidazole-2-carbonyl)phenyl)amino)-4-oxo-2-(4-(trifluoromethyl)phenyl)butanoic acid (S-enantiomer, monoclinic P form) | Descriptor: | (2S)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid, DIMETHYL SULFOXIDE, L-lactate dehydrogenase A chain, ... | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Sharma, H, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | Deposit date: | 2024-04-26 | Release date: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Synthesis and biological characterization of an orally bioavailable lactate dehydrogenase-A inhibitor against pancreatic cancer. Eur.J.Med.Chem., 275, 2024
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9BK3
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![BU of 9bk3 by Molmil](/molmil-images/mine/9bk3) | Crystal structure of Lactate dehydrogenase in complex with 4-((4-(1-methyl-1H-imidazole-2-carbonyl)phenyl)amino)-4-oxo-2-(4-(trifluoromethyl)phenyl)butanoic acid (R-enantiomer, orthorhombic P form) | Descriptor: | (2R)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid, CHLORIDE ION, L-lactate dehydrogenase A chain, ... | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Sharma, H. | Deposit date: | 2024-04-26 | Release date: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Synthesis and biological characterization of an orally bioavailable lactate dehydrogenase-A inhibitor against pancreatic cancer. Eur.J.Med.Chem., 275, 2024
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9ASV
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![BU of 9asv by Molmil](/molmil-images/mine/9asv) | Crystal structure of SARS-CoV-2 3CL protease in complex with a benzyl 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-{[N-({[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 2024
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9AT1
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![BU of 9at1 by Molmil](/molmil-images/mine/9at1) | Crystal structure of SARS-CoV-2 3CL protease in complex with a methylcyclohexyl 2-pyrrolidone inhibitor (R-enantiomer) | Descriptor: | (1S,2S)-2-{[N-({[(2R)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, TETRAETHYLENE GLYCOL | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 2024
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9ASW
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![BU of 9asw by Molmil](/molmil-images/mine/9asw) | Crystal structure of SARS-CoV-2 3CL protease in complex with a m-fluorobenzyl 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-({N-[({(2S)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[({(2S)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 2024
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