5CHH
 
 | | Crystal structure of transcriptional regulator CdpR from Pseudomonas aeruginosa | | Descriptor: | AraC family transcriptional regulator | | Authors: | Zhao, J.R, Yu, X, Zhu, M, Kang, H.P, Kong, W.N, Ma, J.B, Deng, X, Gan, J.H, Liang, H.H. | | Deposit date: | 2015-07-10 | | Release date: | 2016-05-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural and Molecular Mechanism of CdpR Involved in Quorum-Sensing and Bacterial Virulence in Pseudomonas aeruginosa
Plos Biol., 14, 2016
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5E6M
 | | Crystal structure of human wild type GlyRS bound with tRNAGly | | Descriptor: | GLYCYL-ADENOSINE-5'-PHOSPHATE, Glycine--tRNA ligase, NICKEL (II) ION, ... | | Authors: | Xie, W, Qin, X, Deng, X, Chen, L, Liu, Y. | | Deposit date: | 2015-10-10 | | Release date: | 2016-07-20 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.927 Å) | | Cite: | Crystal Structure of the Wild-Type Human GlyRS Bound with tRNA(Gly) in a Productive Conformation
J.Mol.Biol., 428, 2016
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5BOO
 | | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM265 | | Descriptor: | 2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | Authors: | Phillips, M, Deng, X, Tomchick, D. | | Deposit date: | 2015-05-27 | | Release date: | 2015-07-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A long-duration dihydroorotate dehydrogenase inhibitor (DSM265) for prevention and treatment of malaria.
Sci Transl Med, 7, 2015
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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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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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5V9U
 | | Crystal Structure of small molecule ARS-1620 covalently bound to K-Ras G12C | | Descriptor: | (S)-1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl] piperazin-1-yl}propan-1-one, CALCIUM ION, GLYCEROL, ... | | Authors: | Janes, M.R, Zhang, J, Li, L.-S, Hansen, R, Peters, U, Guo, X, Chen, Y, Babbar, A, Firdaus, S.J, Feng, J, Chen, J.H, Li, S, Brehmer, D, Darjania, L, Li, S, Long, Y.O, Thach, C, Liu, Y, Zarieh, A, Ely, T, Kucharski, J.M, Kessler, L.V, Wu, T, Wang, Y, Yao, Y, Deng, X, Zarrinkar, P, Dashyant, D, Lorenzi, M.V, Hu-Lowe, D, Patricelli, M.P, Ren, P, Liu, Y. | | Deposit date: | 2017-03-23 | | Release date: | 2018-02-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Targeting KRAS Mutant Cancers with a Covalent G12C-Specific Inhibitor.
Cell, 172, 2018
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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: | 2024-09-04 | | 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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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
 | | 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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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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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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7P0K
 | | Crystal structure of Autotaxin (ENPP2) with 18F-labeled positron emission tomography ligand | | Descriptor: | 2-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-5-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Salgado-Polo, F, Shao, T, Xiao, Z, Van, R, Chen, J, Rong, J, Haider, A, Shao, Y, Josephson, L, Perrakis, A, Liang, S.H. | | Deposit date: | 2021-06-29 | | Release date: | 2022-07-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Imaging Autotaxin In Vivo with 18 F-Labeled Positron Emission Tomography Ligands
J Med Chem, 64, 2021
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6RIA
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4KQE
 | | The mutant structure of the human glycyl-tRNA synthetase E71G | | Descriptor: | GLYCEROL, Glycine--tRNA ligase | | Authors: | Qin, X, Hao, Z, Tian, Q, Zhang, Z, Zhou, C, Xie, W. | | Deposit date: | 2013-05-15 | | Release date: | 2014-05-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.739 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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5WA5
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor XMD11-50 | | Descriptor: | 1,2-ETHANEDIOL, 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4 | | Authors: | Xu, X, Blacklow, S.C. | | Deposit date: | 2017-06-24 | | Release date: | 2018-07-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.172 Å) | | Cite: | Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains.
ACS Chem. Biol., 13, 2018
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5HU4
 | | Cystal structure of listeria monocytogenes sortase A | | Descriptor: | Cysteine protease | | Authors: | Li, H. | | Deposit date: | 2016-01-27 | | Release date: | 2017-02-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Inhibition of sortase A by chalcone prevents Listeria monocytogenes infection.
Biochem. Pharmacol., 106, 2016
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6CJ1
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG071 | | Descriptor: | 1,2-ETHANEDIOL, 11-[(2R)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, 11-[(2S)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, ... | | Authors: | Xu, X, Blacklow, S.C. | | Deposit date: | 2018-02-25 | | Release date: | 2018-08-29 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains.
ACS Chem. Biol., 13, 2018
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8DGB
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Q192T Mutant in Complex with Inhibitor GC376 | | Descriptor: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | | Authors: | Lewandowski, E.M, Jacobs, L.M.C, Hu, Y, Tan, H, Wang, J, Chen, Y. | | Deposit date: | 2022-06-23 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Naturally Occurring Mutations of SARS-CoV-2 Main Protease Confer Drug Resistance to Nirmatrelvir.
Acs Cent.Sci., 9, 2023
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8DD1
 | | SARS-CoV-2 Main Protease (Mpro) H164N Mutant in Complex with Inhibitor GC376 | | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | | Authors: | Lewandowski, E.M, Butler, S.G, Hu, Y, Tan, H, Wang, J, Chen, Y. | | Deposit date: | 2022-06-17 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Naturally Occurring Mutations of SARS-CoV-2 Main Protease Confer Drug Resistance to Nirmatrelvir.
Acs Cent.Sci., 9, 2023
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8DFN
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) H164N Mutant | | Descriptor: | 3C-like proteinase nsp5 | | Authors: | Lewandowski, E.M, Butler, S.G, Hu, Y, Tan, H, Wang, J, Chen, Y. | | Deposit date: | 2022-06-22 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Naturally Occurring Mutations of SARS-CoV-2 Main Protease Confer Drug Resistance to Nirmatrelvir.
Acs Cent.Sci., 9, 2023
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8DCZ
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) M165Y Mutant in Complex with Nirmatrelvir | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Lewandowski, E.M, Hu, Y, Tan, H, Wang, J, Chen, Y. | | Deposit date: | 2022-06-17 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Naturally Occurring Mutations of SARS-CoV-2 Main Protease Confer Drug Resistance to Nirmatrelvir.
Acs Cent.Sci., 9, 2023
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8DFE
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) S144L Mutant | | Descriptor: | 3C-like proteinase nsp5 | | Authors: | Lewandowski, E.M, Jacobs, L.M.C, Hu, Y, Tan, H, Wang, J, Chen, Y. | | Deposit date: | 2022-06-22 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Naturally Occurring Mutations of SARS-CoV-2 Main Protease Confer Drug Resistance to Nirmatrelvir.
Acs Cent.Sci., 9, 2023
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8DD9
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) S144L Mutant in Complex with Inhibitor GC376 | | Descriptor: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | | Authors: | Lewandowski, E.M, Jacobs, L.M.C, Hu, Y, Tan, H, Wang, J, Chen, Y. | | Deposit date: | 2022-06-17 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Naturally Occurring Mutations of SARS-CoV-2 Main Protease Confer Drug Resistance to Nirmatrelvir.
Acs Cent.Sci., 9, 2023
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4DNV
 | | Crystal structure of the W285F mutant of UVB-resistance protein UVR8 | | Descriptor: | AT5g63860/MGI19_6 | | Authors: | Wu, D, Hu, Q, Yan, Z, Chen, W, Yan, C, Zhang, J, Wang, J, Shi, Y. | | Deposit date: | 2012-02-09 | | Release date: | 2012-03-07 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.999 Å) | | Cite: | Structural basis of ultraviolet-B perception by UVR8.
Nature, 484, 2012
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4DNW
 | | Crystal structure of UVB-resistance protein UVR8 | | Descriptor: | AT5g63860/MGI19_6 | | Authors: | Wu, D, Hu, Q, Yan, Z, Chen, W, Yan, C, Wang, J, Shi, Y. | | Deposit date: | 2012-02-09 | | Release date: | 2012-03-07 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.773 Å) | | Cite: | Structural basis of ultraviolet-B perception by UVR8.
Nature, 484, 2012
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