4B99
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![BU of 4b99 by Molmil](/molmil-images/mine/4b99) | Crystal Structure of MAPK7 (ERK5) with inhibitor | Descriptor: | 11-cyclopentyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one, MITOGEN-ACTIVATED PROTEIN KINASE 7 | Authors: | Elkins, J.M, Wang, J, Vollmar, M, Mahajan, P, Savitsky, P, Deng, X, Gray, N.S, Pike, A.C.W, von Delft, F, Bountra, C, Arrowsmith, C, Edwards, A, Knapp, S. | Deposit date: | 2012-09-03 | Release date: | 2012-09-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | X-Ray Crystal Structure of Erk5 (Mapk7) in Complex with a Specific Inhibitor. J.Med.Chem., 56, 2013
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4CC5
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![BU of 4cc5 by Molmil](/molmil-images/mine/4cc5) | Fragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial DNA Ligase | Descriptor: | 2-chloranyl-6-(1H-1,2,4-triazol-3-yl)pyrazine, DNA LIGASE, SULFATE ION | Authors: | Howard, S, Amin, N, Benowitz, A.B, Chiarparin, E, Cui, H, Deng, X, Heightman, T.D, Holmes, D.J, Hopkins, A, Huang, J, Jin, Q, Kreatsoulas, C, Martin, A.C.L, Massey, F, McCloskey, L, Mortenson, P.N, Pathuri, P, Tisi, D, Williams, P.A. | Deposit date: | 2013-10-18 | Release date: | 2014-06-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Fragment-Based Discovery of 6-Azaindazoles as Inhibitors of Bacterial DNA Ligase. Acs Med.Chem.Lett., 4, 2013
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4CC6
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![BU of 4cc6 by Molmil](/molmil-images/mine/4cc6) | Fragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial DNA Ligase | Descriptor: | 2-{[2-(1H-pyrazolo[3,4-c]pyridin-3-yl)-6-(trifluoromethyl)pyridin-4-yl]amino}ethanol, DNA LIGASE, SULFATE ION | Authors: | Howard, S, Amin, N, Benowitz, A.B, Chiarparin, E, Cui, H, Deng, X, Heightman, T.D, Holmes, D.J, Hopkins, A, Huang, J, Jin, Q, Kreatsoulas, C, Martin, A.C.L, Massey, F, McCloskey, L, Mortenson, P.N, Pathuri, P, Tisi, D, Williams, P.A. | Deposit date: | 2013-10-18 | Release date: | 2014-06-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Fragment-Based Discovery of 6-Azaindazoles as Inhibitors of Bacterial DNA Ligase. Acs Med.Chem.Lett., 4, 2013
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8FTI
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![BU of 8fti by Molmil](/molmil-images/mine/8fti) | |
6W7V
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![BU of 6w7v by Molmil](/molmil-images/mine/6w7v) | Structure of rabbit actin in complex with truncated analog of Mycalolide B | Descriptor: | (1E,3R,4R,5S,6R,9S,10S,12S)-12-[(4-aminobutanoyl)oxy]-1-[ethyl(formyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl (2R)-oxolane-2-carboxylate, 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Allingham, J.S, Deng, X, Trofimova, D. | Deposit date: | 2020-03-19 | Release date: | 2020-10-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Truncated Actin-Targeting Macrolide Derivative Blocks Cancer Cell Motility and Invasion of Extracellular Matrix. J.Am.Chem.Soc., 143, 2021
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6E0B
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![BU of 6e0b by Molmil](/molmil-images/mine/6e0b) | Plasmodium falciparum dihydroorotate dehydrogenase C276F mutant bound with triazolopyrimidine-based inhibitor DSM1 | Descriptor: | 5-methyl-7-(naphthalen-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-3,8-diium, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | Authors: | Tomchick, D.R, Phillips, M.A, Deng, X. | Deposit date: | 2018-07-06 | Release date: | 2018-11-14 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.099 Å) | Cite: | Identification and Mechanistic Understanding of Dihydroorotate Dehydrogenase Point Mutations in Plasmodium falciparum that Confer in Vitro Resistance to the Clinical Candidate DSM265. ACS Infect Dis, 5, 2019
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4HQM
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![BU of 4hqm by Molmil](/molmil-images/mine/4hqm) | The crystal structure of QsrR-menadione complex | Descriptor: | 2-methylnaphthalene-1,4-diol, QsrR protein | Authors: | Ji, Q, Zhang, L, Jones, M.B, Sun, F, Deng, X, Liang, H, Brugarolas, P, Gao, N, Peterson, S.N, Lan, L, Bae, T, He, C. | Deposit date: | 2012-10-25 | Release date: | 2013-03-06 | Last modified: | 2013-05-22 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Molecular mechanism of quinone signaling mediated through S-quinonization of a YodB family repressor QsrR. Proc.Natl.Acad.Sci.USA, 110, 2013
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4QEI
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![BU of 4qei by Molmil](/molmil-images/mine/4qei) | Two distinct conformational states of GlyRS captured in crystal lattice | Descriptor: | ADENOSINE MONOPHOSPHATE, Glycine--tRNA ligase, tRNA-Gly-CCC-2-2 | Authors: | Xie, W, Qin, X, Deng, X, Zhang, Q, Li, Q. | Deposit date: | 2014-05-16 | Release date: | 2015-05-20 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.875 Å) | Cite: | Large Conformational Changes of Insertion 3 in Human Glycyl-tRNA Synthetase (hGlyRS) during Catalysis J.Biol.Chem., 291, 2016
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4GXO
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![BU of 4gxo by Molmil](/molmil-images/mine/4gxo) | Crystal structure of Staphylococcus aureus protein SarZ mutant C13E | Descriptor: | GLYCEROL, MarR family regulatory protein | Authors: | Sun, F, Ding, Y, Ji, Q, Liang, Z, Deng, X, Wong, C.C, Yi, C, Zhang, L, Xie, S, Alvarez, S, Hicks, L.M, Luo, C, Jiang, H, Lan, L, He, C. | Deposit date: | 2012-09-04 | Release date: | 2012-09-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Protein cysteine phosphorylation of SarA/MgrA family transcriptional regulators mediates bacterial virulence and antibiotic resistance. Proc.Natl.Acad.Sci.USA, 109, 2012
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6IRE
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![BU of 6ire by Molmil](/molmil-images/mine/6ire) | Complex structure of INAD PDZ45 and NORPA CC-PBM | Descriptor: | 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase, Inactivation-no-after-potential D protein | Authors: | Ye, F, Li, J, Deng, X, Liu, W, Zhang, M. | Deposit date: | 2018-11-12 | Release date: | 2019-01-23 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | An unexpected INAD PDZ tandem-mediated plc beta binding in Drosophila photo receptors. Elife, 7, 2018
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8W2F
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![BU of 8w2f by Molmil](/molmil-images/mine/8w2f) | Plasmodium falciparum 20S proteasome bound to an inhibitor | Descriptor: | (3S)-1-[(2-fluoroethoxy)acetyl]-N-{[(4P)-4-(6-methylpyridin-3-yl)-1,3-thiazol-2-yl]methyl}piperidine-3-carboxamide, Proteasome endopeptidase complex, Proteasome subunit alpha type, ... | Authors: | Han, Y, Deng, X, Ray, S, Chen, Z, Phillips, M. | Deposit date: | 2024-02-20 | Release date: | 2024-07-31 | Last modified: | 2024-08-28 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Identification of potent and reversible piperidine carboxamides that are species-selective orally active proteasome inhibitors to treat malaria. Cell Chem Biol, 31, 2024
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