5WFL
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![BU of 5wfl by Molmil](/molmil-images/mine/5wfl) | Kelch domain of human Keap1 in open unliganded conformation | Descriptor: | Kelch-like ECH-associated protein 1, SULFATE ION | Authors: | Carolan, J.P, Lynch, A.J, Allen, K.N. | Deposit date: | 2017-07-12 | Release date: | 2018-09-19 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Interaction Energetics and Druggability of the Protein-Protein Interaction between Kelch-like ECH-Associated Protein 1 (KEAP1) and Nuclear Factor Erythroid 2 Like 2 (Nrf2). Biochemistry, 59, 2020
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5WG1
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![BU of 5wg1 by Molmil](/molmil-images/mine/5wg1) | Kelch domain of human Keap1 bound to mutant Nrf2 EAGE peptide | Descriptor: | Kelch-like ECH-associated protein 1, Nrf2 EAGE mutant peptide, SULFATE ION | Authors: | Carolan, J.P, Lynch, A.J, Allen, K.N. | Deposit date: | 2017-07-13 | Release date: | 2018-09-19 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.021 Å) | Cite: | Interaction Energetics and Druggability of the Protein-Protein Interaction between Kelch-like ECH-Associated Protein 1 (KEAP1) and Nuclear Factor Erythroid 2 Like 2 (Nrf2). Biochemistry, 59, 2020
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1W82
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![BU of 1w82 by Molmil](/molmil-images/mine/1w82) | p38 Kinase crystal structure in complex with small molecule inhibitor | Descriptor: | MITOGEN-ACTIVATED PROTEIN KINASE 14, N-[(3Z)-5-TERT-BUTYL-2-PHENYL-1,2-DIHYDRO-3H-PYRAZOL-3-YLIDENE]-N'-(4-CHLOROPHENYL)UREA | Authors: | Tickle, J, Jhoti, H, Cleasby, A, Devine, L. | Deposit date: | 2004-09-16 | Release date: | 2005-02-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Identification of Novel P38Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation J.Med.Chem., 48, 2005
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4FQM
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![BU of 4fqm by Molmil](/molmil-images/mine/4fqm) | Structure of B/Brisbane/60/2008 Influenza Hemagglutinin | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1, ... | Authors: | Dreyfus, C, Laursen, N.S, Wilson, I.A. | Deposit date: | 2012-06-25 | Release date: | 2012-08-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.45 Å) | Cite: | Highly conserved protective epitopes on influenza B viruses. Science, 337, 2012
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4FQL
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![BU of 4fql by Molmil](/molmil-images/mine/4fql) | Influenza B HA Antibody (Fab) CR8033 | Descriptor: | monoclonal antibody CR8033 heavy chain, monoclonal antibody CR8033 light chain | Authors: | Dreyfus, C, Laursen, N.S, Wilson, I.A. | Deposit date: | 2012-06-25 | Release date: | 2012-08-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.898 Å) | Cite: | Highly conserved protective epitopes on influenza B viruses. Science, 337, 2012
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4FQV
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![BU of 4fqv by Molmil](/molmil-images/mine/4fqv) | Crystal structure of broadly neutralizing antibody CR9114 bound to H7 influenza hemagglutinin | Descriptor: | Antibody CR9114 heavy chain, Antibody CR9114 light chain, Hemagglutinin HA1, ... | Authors: | Ekiert, D.C, Dreyfus, C, Wilson, I.A. | Deposit date: | 2012-06-25 | Release date: | 2012-08-22 | Last modified: | 2018-01-31 | Method: | X-RAY DIFFRACTION (5.75 Å) | Cite: | Highly conserved protective epitopes on influenza B viruses. Science, 337, 2012
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4FQH
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![BU of 4fqh by Molmil](/molmil-images/mine/4fqh) | Crystal Structure of Fab CR9114 | Descriptor: | 1,2-ETHANEDIOL, NITRATE ION, antibody CR9114 heavy chain, ... | Authors: | Dreyfus, C, Wilson, I.A. | Deposit date: | 2012-06-25 | Release date: | 2012-08-22 | Last modified: | 2018-01-31 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Highly conserved protective epitopes on influenza B viruses. Science, 337, 2012
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4FQK
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![BU of 4fqk by Molmil](/molmil-images/mine/4fqk) | Influenza B/Brisbane/60/2008 hemagglutinin Fab CR8059 complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody CR8059 Heavy Chain, ... | Authors: | Dreyfus, C, Laursen, N.S, Wilson, I.A. | Deposit date: | 2012-06-25 | Release date: | 2012-08-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (5.65 Å) | Cite: | Highly conserved protective epitopes on influenza B viruses. Science, 337, 2012
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4FQJ
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![BU of 4fqj by Molmil](/molmil-images/mine/4fqj) | Influenza B/Florida/4/2006 hemagglutinin Fab CR8071 complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, antibody CR8071 heavy chain, ... | Authors: | Dreyfus, C, Laursen, N.S, Wilson, I.A. | Deposit date: | 2012-06-25 | Release date: | 2012-08-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Highly conserved protective epitopes on influenza B viruses. Science, 337, 2012
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4FQY
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![BU of 4fqy by Molmil](/molmil-images/mine/4fqy) | Crystal structure of broadly neutralizing antibody CR9114 bound to H3 influenza hemagglutinin | Descriptor: | Antibody CR9114 heavy chain, Antibody CR9114 light chain, Hemagglutinin HA1, ... | Authors: | Ekiert, D.C, Dreyfus, C, Wilson, I.A. | Deposit date: | 2012-06-25 | Release date: | 2012-08-22 | Last modified: | 2018-01-31 | Method: | X-RAY DIFFRACTION (5.253 Å) | Cite: | Highly conserved protective epitopes on influenza B viruses. Science, 337, 2012
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4FQI
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![BU of 4fqi by Molmil](/molmil-images/mine/4fqi) | |
3D14
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![BU of 3d14 by Molmil](/molmil-images/mine/3d14) | Crystal structure of mouse Aurora A (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)-ethyl]- thiazol-2-yl}-3-(3-trifluoromethyl-phenyl)-urea | Descriptor: | 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea, serine/threonine kinase 6 | Authors: | Elling, R.A, Baskaran, S, Allen, D.A, Oslob, J.D, Romanowski, M.J. | Deposit date: | 2008-05-04 | Release date: | 2008-08-26 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of a potent and selective aurora kinase inhibitor. Bioorg.Med.Chem.Lett., 18, 2008
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8E23
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![BU of 8e23 by Molmil](/molmil-images/mine/8e23) | Human DNA polymerase theta in complex with allosteric inhibitor | Descriptor: | 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE, DNA (5'-D(*CP*GP*TP*CP*CP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*C)-3'), DNA (5'-D(*GP*C*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*G)-3'), ... | Authors: | Mader, P, Pau, V.P.T, Sicheri, F. | Deposit date: | 2022-08-13 | Release date: | 2022-09-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Identification of RP-6685 , an Orally Bioavailable Compound that Inhibits the DNA Polymerase Activity of Pol theta. J.Med.Chem., 65, 2022
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8E24
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![BU of 8e24 by Molmil](/molmil-images/mine/8e24) | Human DNA polymerase theta in complex with allosteric inhibitor | Descriptor: | 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE, 2-[2,4-bis(trifluoromethyl)phenyl]-N-phenyl-N-[3-(pyridazin-3-yl)prop-2-yn-1-yl]acetamide, DNA, ... | Authors: | Mader, P, Pau, V.P.T, Sicheri, F. | Deposit date: | 2022-08-13 | Release date: | 2022-09-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Identification of RP-6685 , an Orally Bioavailable Compound that Inhibits the DNA Polymerase Activity of Pol theta. J.Med.Chem., 65, 2022
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3V47
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![BU of 3v47 by Molmil](/molmil-images/mine/3v47) | Crystal structure of the N-terminal fragment of zebrafish TLR5 in complex with Salmonella flagellin | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Flagellin, ... | Authors: | Yoon, S.I, Hong, H, Wilson, I.A. | Deposit date: | 2011-12-14 | Release date: | 2012-02-29 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Structural basis of TLR5-flagellin recognition and signaling. Science, 335, 2012
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6KFT
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![BU of 6kft by Molmil](/molmil-images/mine/6kft) | MVM NS2 mutant Nm42 in complex with CRM1-Ran-RanBP1 | Descriptor: | 1,2-ETHANEDIOL, Exportin-1, GLYCEROL, ... | Authors: | Sun, Q, Li, Y. | Deposit date: | 2019-07-08 | Release date: | 2020-07-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Cancer Therapy with Nanoparticle-Medicated Intracellular Expression of Peptide CRM1-Inhibitor. Int J Nanomedicine, 16, 2021
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7S0Y
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![BU of 7s0y by Molmil](/molmil-images/mine/7s0y) | Structures of TcdB in complex with Cdc42 | Descriptor: | Cell division control protein 42 homolog, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Zheng, L, Rongsheng, J, Peng, C. | Deposit date: | 2021-08-31 | Release date: | 2021-09-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Structural basis for selective modification of Rho and Ras GTPases by Clostridioides difficile toxin B. Sci Adv, 7, 2021
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7S0Z
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![BU of 7s0z by Molmil](/molmil-images/mine/7s0z) | Structures of TcdB in complex with R-Ras | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, AMMONIUM ION, ... | Authors: | Zheng, L, Rongsheng, J, Peng, C. | Deposit date: | 2021-08-31 | Release date: | 2021-09-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Structural basis for selective modification of Rho and Ras GTPases by Clostridioides difficile toxin B. Sci Adv, 7, 2021
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7YR5
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![BU of 7yr5 by Molmil](/molmil-images/mine/7yr5) | |
6K9U
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![BU of 6k9u by Molmil](/molmil-images/mine/6k9u) | Discovery of Pyrazolo[1,5-a]pyrimidine Derivative as a Highly Selective PDE10A Inhibitor | Descriptor: | 2-(3,7-dimethylquinoxalin-2-yl)-~{N}-(oxan-4-yl)-5-pyrrolidin-1-yl-pyrazolo[1,5-a]pyrimidin-7-amine, MAGNESIUM ION, SULFATE ION, ... | Authors: | Takedomi, K, Koizumi, Y. | Deposit date: | 2019-06-18 | Release date: | 2019-07-17 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery of a pyrazolo[1,5-a]pyrimidine derivative (MT-3014) as a highly selective PDE10A inhibitor via core structure transformation from the stilbene moiety. Bioorg.Med.Chem., 27, 2019
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5VMR
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![BU of 5vmr by Molmil](/molmil-images/mine/5vmr) | |
5VID
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![BU of 5vid by Molmil](/molmil-images/mine/5vid) | |
5VLI
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![BU of 5vli by Molmil](/molmil-images/mine/5vli) | Computationally designed inhibitor peptide HB1.6928.2.3 in complex with influenza hemagglutinin (A/PuertoRico/8/1934) | Descriptor: | 2,5,8,11-TETRAOXATRIDECANE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Bernard, S.M, Wilson, I.A. | Deposit date: | 2017-04-25 | Release date: | 2017-09-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.799 Å) | Cite: | Massively parallel de novo protein design for targeted therapeutics. Nature, 550, 2017
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6KSQ
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![BU of 6ksq by Molmil](/molmil-images/mine/6ksq) | Middle Domain of Human HSP90 Alpha | Descriptor: | Heat shock protein HSP 90-alpha | Authors: | Su, H.X, Zhou, C, Zhang, N.X, Xu, Y.C. | Deposit date: | 2019-08-25 | Release date: | 2020-02-26 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.202 Å) | Cite: | Allosteric Regulation of Hsp90 alpha's Activity by Small Molecules Targeting the Middle Domain of the Chaperone. Iscience, 23, 2020
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5H1P
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![BU of 5h1p by Molmil](/molmil-images/mine/5h1p) | CRISPR-associated protein | Descriptor: | ACETATE ION, CRISPR-associated endoribonuclease Cas2 | Authors: | Ka, D, Jeong, U, Bae, E. | Deposit date: | 2016-10-11 | Release date: | 2017-10-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural and dynamic insights into the role of conformational switching in the nuclease activity of the Xanthomonas albilineans Cas2 in CRISPR-mediated adaptive immunity Struct Dyn, 4, 2017
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