8HYL
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![BU of 8hyl by Molmil](/molmil-images/mine/8hyl) | Crystal structure of DO1 Fv-clasp fragment | Descriptor: | VH-SARAH, VL-SARAH | Authors: | Anan, Y, Lu, P, Nagata, K, Itakura, M, Uchida, K. | Deposit date: | 2023-01-06 | Release date: | 2024-02-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Molecular and structural basis of anti-DNA antibody specificity for pyrrolated proteins. Commun Biol, 7, 2024
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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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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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5NKX
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![BU of 5nkx by Molmil](/molmil-images/mine/5nkx) | HRSV M2-1 core domain, P3221 crystal form | Descriptor: | M2-1 | Authors: | Almeida Hernandez, Y, Josts, I, Molina, I.G, de Pray-Gay, G, Tidow, H. | Deposit date: | 2017-04-03 | Release date: | 2018-01-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.00008678 Å) | Cite: | Structure and stability of the Human respiratory syncytial virus M2-1RNA-binding core domain reveals a compact and cooperative folding unit. Acta Crystallogr F Struct Biol Commun, 74, 2018
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5NOH
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![BU of 5noh by Molmil](/molmil-images/mine/5noh) | HRSV M2-1 core domain | Descriptor: | Transcription elongation factor M2-1 | Authors: | Josts, I, Almeida Hernandez, Y, Molina, I.G, de Prat-Gay, G, Tidow, H. | Deposit date: | 2017-04-12 | Release date: | 2018-01-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure and stability of the Human respiratory syncytial virus M2-1RNA-binding core domain reveals a compact and cooperative folding unit. Acta Crystallogr F Struct Biol Commun, 74, 2018
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3VUP
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![BU of 3vup by Molmil](/molmil-images/mine/3vup) | Beta-1,4-mannanase from the common sea hare Aplysia kurodai | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-1,4-mannanase, SULFATE ION | Authors: | Mizutani, K, Tsuchiya, S, Toyoda, M, Nanbu, Y, Tominaga, K, Yuasa, K, Takahashi, N, Tsuji, A, Mikami, B. | Deposit date: | 2012-07-04 | Release date: | 2012-10-17 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Structure of beta-1,4-mannanase from the common sea hare Aplysia kurodai at 1.05 A resolution. Acta Crystallogr.,Sect.F, 68, 2012
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6CPW
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![BU of 6cpw by Molmil](/molmil-images/mine/6cpw) | Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology | Descriptor: | (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Hruza, A, Hruza, A. | Deposit date: | 2018-03-14 | Release date: | 2018-05-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology. Bioorg. Med. Chem. Lett., 28, 2018
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7R65
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4P8O
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![BU of 4p8o by Molmil](/molmil-images/mine/4p8o) | S. aureus gyrase bound to an aminobenzimidazole urea inhibitor | Descriptor: | 1-ethyl-3-[5-(5-fluoropyridin-3-yl)-7-(pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea, DNA gyrase subunit B | Authors: | Jacobs, M.D. | Deposit date: | 2014-03-31 | Release date: | 2014-10-29 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Second-generation antibacterial benzimidazole ureas: discovery of a preclinical candidate with reduced metabolic liability. J.Med.Chem., 57, 2014
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6FXN
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![BU of 6fxn by Molmil](/molmil-images/mine/6fxn) | Crystal structure of human BAFF in complex with Fab fragment of anti-BAFF antibody belimumab | Descriptor: | Tumor necrosis factor ligand superfamily member 13B, belimumab heavy chain, belimumab light chain | Authors: | Lammens, A, Maskos, K, Willen, L, Jiang, X, Schneider, P. | Deposit date: | 2018-03-09 | Release date: | 2018-04-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | A loop region of BAFF controls B cell survival and regulates recognition by different inhibitors. Nat Commun, 9, 2018
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4YD0
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![BU of 4yd0 by Molmil](/molmil-images/mine/4yd0) | Influenza polymerase basic protein 2 (PB2) bound to an azaindole-tetrazole inhibitor | Descriptor: | 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,2S,3S,4R)-3-(1H-tetrazol-5-yl)bicyclo[2.2.2]oct-2-yl]pyrimidin-4-amine, Polymerase basic protein 2 | Authors: | Jacobs, M.D. | Deposit date: | 2015-02-20 | Release date: | 2015-04-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Isosteric replacements of the carboxylic acid of drug candidate VX-787: Effect of charge on antiviral potency and kinase activity of azaindole-based influenza PB2 inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
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8OK2
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![BU of 8ok2 by Molmil](/molmil-images/mine/8ok2) | Bipartite interaction of TOPBP1 with the GINS complex | Descriptor: | DNA replication complex GINS protein PSF1, DNA replication complex GINS protein PSF2, DNA replication complex GINS protein PSF3, ... | Authors: | Day, M, Oliver, A.W, Pearl, L.H. | Deposit date: | 2023-03-26 | Release date: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (4.1 Å) | Cite: | TopBP1 utilises a bipartite GINS binding mode to support genome replication. Nat Commun, 15, 2024
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8OWU
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8OWS
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5BUH
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![BU of 5buh by Molmil](/molmil-images/mine/5buh) | Influenza PB2 bound to a hydroxymethyl azaindole inhibitor | Descriptor: | N-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide, Polymerase basic protein 2 | Authors: | Jacobs, M.D. | Deposit date: | 2015-06-03 | Release date: | 2016-06-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Novel 2-Substituted 7-Azaindole and 7-Azaindazole Analogues as Potential Antiviral Agents for the Treatment of Influenza. ACS Med Chem Lett, 8, 2017
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7N50
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7N51
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![BU of 7n51 by Molmil](/molmil-images/mine/7n51) | |
7N52
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5F79
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![BU of 5f79 by Molmil](/molmil-images/mine/5f79) | Influenza PB2 bound to an azaindole inhibitor | Descriptor: | N-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide, Polymerase basic protein 2 | Authors: | Jacobs, M.D. | Deposit date: | 2015-12-07 | Release date: | 2016-12-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Novel 2-Substituted 7-Azaindole and 7-Azaindazole Analogues as Potential Antiviral Agents for the Treatment of Influenza. ACS Med Chem Lett, 8, 2017
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5EDL
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![BU of 5edl by Molmil](/molmil-images/mine/5edl) | Crystal structure of an S-component of ECF transporter | Descriptor: | 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM, Putative HMP/thiamine permease protein YkoE, [(Z)-octadec-9-enyl] (2R)-2,3-bis(oxidanyl)propanoate | Authors: | Josts, I, Tidow, H. | Deposit date: | 2015-10-21 | Release date: | 2016-08-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal Structure of a Group I Energy Coupling Factor Vitamin Transporter S Component in Complex with Its Cognate Substrate. Cell Chem Biol, 23, 2016
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