3K6H
| Crystal structure of a nitroreductase family protein from Agrobacterium tumefaciens str. C58 | Descriptor: | FLAVIN MONONUCLEOTIDE, Nitroreductase family protein, SULFATE ION | Authors: | Tan, K, Xu, X, Cui, H, Savchenko, A, Edwards, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2009-10-08 | Release date: | 2009-10-27 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Crystal structure of a nitroreductase family protein from Agrobacterium tumefaciens str. C58 To be Published
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3V75
| Crystal structure of putative orotidine 5'-phosphate decarboxylase from Streptomyces avermitilis ma-4680 | Descriptor: | Orotidine 5'-phosphate decarboxylase | Authors: | Stogios, P.J, Xu, X, Cui, H, Kudritska, M, Tan, K, Edwards, A, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2011-12-20 | Release date: | 2012-05-09 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystal structure of putative orotidine 5'-phosphate decarboxylase from Streptomyces avermitilis ma-4680 To be Published
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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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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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5M2B
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2YOG
| Plasmodium falciparum thymidylate kinase in complex with a (thio)urea- alpha-deoxythymidine inhibitor | Descriptor: | 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2R,3S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxol an-2-yl]methyl]thiourea, THYMIDYLATE KINASE | Authors: | Huaqing, C, Carrero-Lerida, J, Silva, A.P.G, Whittingham, J.L, Brannigan, J.A, Ruiz-Perez, L.M, Read, K.D, Wilson, K.S, Gonzalez-Pacanowska, D, Gilbert, I.H. | Deposit date: | 2012-10-24 | Release date: | 2013-07-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Synthesis and Evaluation of Alpha-Thymidine Analogues as Novel Antimalarials. J.Med.Chem., 55, 2012
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2YOH
| Plasmodium falciparum thymidylate kinase in complex with a urea-alpha- deoxythymidine inhibitor | Descriptor: | 1-[[(2R,3S,5S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl]-3-(4-nitrophenyl)urea, THYMIDYLATE KINASE | Authors: | Huaqing, C, Carrero-Lerida, J, Silva, A.P.G, Whittingham, J.L, Brannigan, J.A, Ruiz-Perez, L.M, Read, K.D, Wilson, K.S, Gonzalez-Pacanowska, D, Gilbert, I.H. | Deposit date: | 2012-10-24 | Release date: | 2013-07-24 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Synthesis and Evaluation of Alpha-Thymidine Analogues as Novel Antimalarials. J.Med.Chem., 55, 2012
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2YOF
| Plasmodium falciparum thymidylate kinase in complex with a (thio)urea- beta-deoxythymidine inhibitor | Descriptor: | 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2R,3S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl]thiourea, ACETATE ION, THYMIDYLATE KINASE, ... | Authors: | Huaqing, C, Carrero-Lerida, J, Silva, A.P.G, Whittingham, J.L, Brannigan, J.A, Ruiz-Perez, L.M, Read, K.D, Wilson, K.S, Gonzalez-Pacanowska, D, Gilbert, I.H. | Deposit date: | 2012-10-24 | Release date: | 2013-07-24 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Synthesis and Evaluation of Alpha-Thymidine Analogues as Novel Antimalarials. J.Med.Chem., 55, 2012
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5NPP
| 2.22A STRUCTURE OF THIOPHENE2 AND GSK945237 WITH S.AUREUS DNA GYRASE AND DNA | Descriptor: | (1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one, DIMETHYL SULFOXIDE, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), ... | Authors: | Bax, B.D, Chan, P.F, Stavenger, R.A. | Deposit date: | 2017-04-18 | Release date: | 2017-07-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Thiophene antibacterials that allosterically stabilize DNA-cleavage complexes with DNA gyrase. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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8AD9
| Crystal structure of ClpC2 C-terminal domain | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Cyclomarin A, ... | Authors: | Taylor, G, Cui, H.J, Leodolter, J, Giese, C, Weber-Ban, E. | Deposit date: | 2022-07-08 | Release date: | 2023-03-29 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | ClpC2 protects mycobacteria against a natural antibiotic targeting ClpC1-dependent protein degradation. Commun Biol, 6, 2023
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8ADA
| Crystal structure of ClpC2 N-terminal domain | Descriptor: | Uncharacterized protein Rv2667 | Authors: | Taylor, G, Cui, H.J, Leodolter, J, Giese, C, Weber-Ban, E. | Deposit date: | 2022-07-08 | Release date: | 2023-03-29 | Last modified: | 2023-04-05 | Method: | X-RAY DIFFRACTION (1.996 Å) | Cite: | ClpC2 protects mycobacteria against a natural antibiotic targeting ClpC1-dependent protein degradation. Commun Biol, 6, 2023
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2R6O
| Crystal structure of putative diguanylate cyclase/phosphodiesterase from Thiobacillus denitrificans | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Putative diguanylate cyclase/phosphodiesterase (GGDEF & EAL domains) | Authors: | Chang, C, Xu, X, Zheng, H, Savchenko, A, Edwards, A.M, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2007-09-06 | Release date: | 2007-09-18 | Last modified: | 2012-10-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural insight into the mechanism of c-di-GMP hydrolysis by EAL domain phosphodiesterases. J.Mol.Biol., 402, 2010
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6WTS
| CryoEM structure of the C. sordellii lethal toxin TcsL in complex with SEMA6A | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, SEMA6A, ... | Authors: | Kucharska, I, Rubinstein, J.L, Julien, J.P. | Deposit date: | 2020-05-03 | Release date: | 2020-07-08 | Last modified: | 2020-08-05 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Recognition of Semaphorin Proteins by P. sordellii Lethal Toxin Reveals Principles of Receptor Specificity in Clostridial Toxins. Cell, 182, 2020
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7O52
| CD22 d6-d7 in complex with Fab m971 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CD22 d6-d7 Ig domains, GLYCEROL, ... | Authors: | Ereno-Orbea, J, Sicard, T, Julien, J.P. | Deposit date: | 2021-04-07 | Release date: | 2021-07-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Structural details of monoclonal antibody m971 recognition of the membrane-proximal domain of CD22. J.Biol.Chem., 297, 2021
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7O4Y
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6FK0
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4O0R
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4O0Y
| Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors | Descriptor: | 4-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1H-benzimidazol-6-yl]-2-methylbut-3-yn-2-ol, Serine/threonine-protein kinase PAK 4 | Authors: | Rouge, L, Tam, C, Wang, W. | Deposit date: | 2013-12-14 | Release date: | 2014-02-12 | Last modified: | 2014-02-26 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors. J.Med.Chem., 57, 2014
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4O0T
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5NPK
| 1.98A STRUCTURE OF THIOPHENE1 WITH S.AUREUS DNA GYRASE AND DNA | Descriptor: | CHLORIDE ION, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), DNA gyrase subunit B,DNA gyrase subunit B,DNA gyrase subunit A, ... | Authors: | Bax, B.D, Chan, P.F, Stavenger, R.A. | Deposit date: | 2017-04-17 | Release date: | 2017-07-12 | Last modified: | 2018-10-24 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Thiophene antibacterials that allosterically stabilize DNA-cleavage complexes with DNA gyrase. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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8JHO
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7RMD
| Crystal structure of the first bromodomain of human BRD4 in complex with SJ001011461-1 | Descriptor: | 1,2-ETHANEDIOL, 2-[(6S,10R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide, Bromodomain-containing protein 4 | Authors: | Stachowski, T.R, Fischer, M. | Deposit date: | 2021-07-27 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | From PROTAC to inhibitor: Structure-guided discovery of potent and orally bioavailable BET inhibitors. Eur.J.Med.Chem., 251, 2023
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7RN2
| Crystal structure of the first bromodomain of human BRD4 in complex with SJ001010551-2 | Descriptor: | 1,2-ETHANEDIOL, 2-[(6S,10S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-[(pyridin-2-yl)methyl]acetamide, Bromodomain-containing protein 4 | Authors: | Stachowski, T.R, Fischer, M. | Deposit date: | 2021-07-28 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | From PROTAC to inhibitor: Structure-guided discovery of potent and orally bioavailable BET inhibitors. Eur.J.Med.Chem., 251, 2023
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6X4T
| Crystal structure of ICOS-L in complex with Prezalumab and VNAR domain | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | Authors: | Rujas, E, Sicard, T, Julien, J.P. | Deposit date: | 2020-05-23 | Release date: | 2020-10-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Structural characterization of the ICOS/ICOS-L immune complex reveals high molecular mimicry by therapeutic antibodies. Nat Commun, 11, 2020
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6X4G
| Crystal structure of ICOS in complex with ICOS-L and an anti ICOS-L VNAR domain | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ICOS ligand, ... | Authors: | Rujas, E, Sicard, T, Julien, J.P. | Deposit date: | 2020-05-22 | Release date: | 2020-10-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Structural characterization of the ICOS/ICOS-L immune complex reveals high molecular mimicry by therapeutic antibodies. Nat Commun, 11, 2020
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