7AW0
 
 | | MerTK kinase domain in complex with purine inhibitor | | Descriptor: | 2-(cyclopentyloxy)-9-(2,6-difluorobenzyl)-N-methyl-9H-purin-6-amine, Tyrosine-protein kinase Mer | | Authors: | Schimpl, M, Nissink, J.W.M, Blackett, C, Clarke, M, Disch, J, Goldberg, K, Guilinger, J, Hennessy, E.J, Jetson, R, Ginkunja, D, Hardaker, E, Keefe, A, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S, Zhang, Y. | | Deposit date: | 2020-11-06 | | Release date: | 2021-03-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.893 Å) | | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
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7AVZ
 | | MerTK kinase domain in complex with a bisaminopyrimidine inhibitor | | Descriptor: | (R)-N2-(4-(cyclopropylmethoxy)-3,5-difluorophenyl)-5-(3-methylpiperazin-1-yl)-N4-(tetrahydro-2H-pyran-4-yl)pyrimidine-2,4-diamine, Tyrosine-protein kinase Mer | | Authors: | Pflug, A, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Preston, M, Rawlins, P, Rivers, E, Schimpl, M, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | | Deposit date: | 2020-11-06 | | Release date: | 2021-03-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
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7AW1
 | | MerTK kinase domain in complex with a type 2 inhibitor | | Descriptor: | N-(6-(4-(3-(4-((5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)methyl)-3-(trifluoromethyl)phenyl)ureido)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide, Tyrosine-protein kinase Mer | | Authors: | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | | Deposit date: | 2020-11-06 | | Release date: | 2021-03-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
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7AW3
 | | MerTK kinase domain with type 1 inhibitor from a DNA-encoded library | | Descriptor: | 2-(1-((5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxamido)methyl)-2-azabicyclo[2.1.1]hexan-2-yl)-N-methyl-4-(trifluoromethyl)thiazole-5-carboxamide, Tyrosine-protein kinase Mer | | Authors: | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | | Deposit date: | 2020-11-06 | | Release date: | 2021-03-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
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8C6G
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8C68
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7PTF
 | | Pseudomonas aeruginosa DNA gyrase B 24kDa ATPase subdomain complexed with novobiocin | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DNA gyrase subunit B, ... | | Authors: | Cotman, A.E, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | | Deposit date: | 2021-09-27 | | Release date: | 2022-10-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa.
J.Med.Chem., 66, 2023
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7AVE
 | | Perdeuterated refolded hen egg-white lysozyme at 100 K | | Descriptor: | ACETATE ION, Lysozyme C, NITRATE ION | | Authors: | Ramos, J, Laux, V, Haertlein, M, Erba Boeri, E, Forsyth, V.T, Larsen, S, Mossou, E, Langkilde, A.E. | | Deposit date: | 2020-11-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (0.98 Å) | | Cite: | Structural insights into protein folding, stability and activity using in vivo perdeuteration of hen egg-white lysozyme.
Iucrj, 8, 2021
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7Z03
 | | Endonuclease state of the E. coli Mre11-Rad50 (SbcCD) head complex bound to ADP and extended dsDNA | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DNA (39-MER), MAGNESIUM ION, ... | | Authors: | Gut, F, Kaeshammer, L, Lammens, K, Bartho, J, van de Logt, E, Kessler, B, Hopfner, K.P. | | Deposit date: | 2022-02-21 | | Release date: | 2022-08-17 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Structural mechanism of endonucleolytic processing of blocked DNA ends and hairpins by Mre11-Rad50.
Mol.Cell, 82, 2022
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7AVF
 | | Triclinic hydrogenated hen egg-white lysozyme at 100 K (control) | | Descriptor: | ACETATE ION, Lysozyme, NITRATE ION | | Authors: | Ramos, J, Laux, V, Haertlein, M, Erba Boeri, E, Forsyth, V.T, Mossou, E, Larsen, S, Langkilde, A.E. | | Deposit date: | 2020-11-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Structural insights into protein folding, stability and activity using in vivo perdeuteration of hen egg-white lysozyme.
Iucrj, 8, 2021
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7PTG
 | | Pseudomonas aeruginosa DNA gyrase B 24kDa ATPase subdomain complexed with EBL2888 | | Descriptor: | 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1S)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B | | Authors: | Cotman, A.E, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | | Deposit date: | 2021-09-27 | | Release date: | 2022-10-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa.
J.Med.Chem., 66, 2023
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7AVG
 | | Perdeuterated hen egg-white lysozyme at 100 K | | Descriptor: | ACETATE ION, Lysozyme, NITRATE ION | | Authors: | Ramos, J, Laux, V, Haertlein, M, Erba Boeri, E, Forsyth, V.T, Mossou, E, Larsen, S, Langkilde, A.E. | | Deposit date: | 2020-11-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Structural insights into protein folding, stability and activity using in vivo perdeuteration of hen egg-white lysozyme.
Iucrj, 8, 2021
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6P4X
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7Q15
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7PQI
 | | Acinetobacter baumannii DNA gyrase B 23kDa ATPase subdomain complexed with novobiocin | | Descriptor: | 1,2-ETHANEDIOL, DNA gyrase subunit B, NOVOBIOCIN | | Authors: | Cotman, A.E, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | | Deposit date: | 2021-09-17 | | Release date: | 2022-09-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa.
J.Med.Chem., 66, 2023
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7PQM
 | | Acinetobacter baumannii DNA gyrase B 23kDa ATPase subdomain complexed with EBL2888 | | Descriptor: | 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1S)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid, CALCIUM ION, DNA gyrase subunit B | | Authors: | Cotman, A.E, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | | Deposit date: | 2021-09-17 | | Release date: | 2022-09-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa.
J.Med.Chem., 66, 2023
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7PQL
 | | Acinetobacter baumannii DNA gyrase B 23kDa ATPase subdomain complexed with EBL2704 | | Descriptor: | 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1R)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid, 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1S)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B | | Authors: | Cotman, A.E, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | | Deposit date: | 2021-09-17 | | Release date: | 2022-09-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa.
J.Med.Chem., 66, 2023
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7Q44
 | | Crystal structure of RCC1-Like domain 2 of ubiquitin ligase HERC2 in complex with DXDKDED motif of deubiquitinase USP35 | | Descriptor: | CITRIC ACID, Deubiquitinase USP35 peptide, E3 ubiquitin-protein ligase HERC2 | | Authors: | Demenge, A, Howard, E, Cousido-Siah, A, Mitschler, A, Podjarny, A, McEwen, A.G, Trave, G. | | Deposit date: | 2021-10-29 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.20007777 Å) | | Cite: | Crystal structure of RCC1-Like domain 2 of ubiquitin ligase HERC2 in complex with DXDKDED motif of deubiquitinase USP35
To Be Published
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7Q5Y
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6MO9
 | | N-terminal bromodomain of human BRD2 in complex with N-cyclopentyl-7-(3,5-dimethylisoxazol-4-yl)quinoline-5-sulfonamide inhibitor | | Descriptor: | Bromodomain-containing protein 2, N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide | | Authors: | Lansdon, E.B, Newby, Z.E.R. | | Deposit date: | 2018-10-04 | | Release date: | 2019-01-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor.
Bioorg. Med. Chem., 27, 2019
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7PSC
 | | Crystal structure of the disease-causing I358T mutant of the human dihydrolipoamide dehydrogenase | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Dihydrolipoyl dehydrogenase, mitochondrial, ... | | Authors: | Nemes-Nikodem, E, Szabo, E, Zambo, Z, Vass, K.R, Taberman, H, Torocsik, B, Weiss, M.S, Adam-Vizi, V, Ambrus, A. | | Deposit date: | 2021-09-22 | | Release date: | 2023-04-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.436 Å) | | Cite: | Structural and Biochemical Investigation of Selected Pathogenic Mutants of the Human Dihydrolipoamide Dehydrogenase.
Int J Mol Sci, 24, 2023
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7OG3
 | | IRED-88 | | Descriptor: | NAD(P)-dependent oxidoreductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SODIUM ION | | Authors: | Faller, M, Koch, E. | | Deposit date: | 2021-05-06 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.904 Å) | | Cite: | Machine-Directed Evolution of an Imine Reductase for Activity and Stereoselectivity
Acs Catalysis, 2021
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6MII
 | | Crystal structure of minichromosome maintenance protein MCM/DNA complex | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DNA (5'-D(P*TP*TP*TP*TP*TP*TP*TP*TP*TP*T)-3'), MAGNESIUM ION, ... | | Authors: | Enemark, E.J, Meagher, M, Epling, L.B. | | Deposit date: | 2018-09-19 | | Release date: | 2019-07-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | DNA translocation mechanism of the MCM complex and implications for replication initiation.
Nat Commun, 10, 2019
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7OF2
 | | Structure of a human mitochondrial ribosome large subunit assembly intermediate in complex with GTPBP6. | | Descriptor: | 16S ribosomal RNA, 39S ribosomal protein L10, mitochondrial, ... | | Authors: | Hillen, H.S, Lavdovskaia, E, Nadler, F, Hanitsch, E, Linden, A, Bohnsack, K.E, Urlaub, H, Richter-Dennerlein, R. | | Deposit date: | 2021-05-04 | | Release date: | 2021-06-02 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Structural basis of GTPase-mediated mitochondrial ribosome biogenesis and recycling.
Nat Commun, 12, 2021
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7OF4
 | | Structure of mature human mitochondrial ribosome large subunit in complex with GTPBP6 (PTC conformation 1). | | Descriptor: | 16S ribosomal RNA, 39S ribosomal protein L10, mitochondrial, ... | | Authors: | Hillen, H.S, Lavdovskaia, E, Nadler, F, Hanitsch, E, Linden, A, Bohnsack, K.E, Urlaub, H, Richter-Dennerlein, R. | | Deposit date: | 2021-05-04 | | Release date: | 2021-06-09 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Structural basis of GTPase-mediated mitochondrial ribosome biogenesis and recycling.
Nat Commun, 12, 2021
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