7PPF
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![BU of 7ppf by Molmil](/molmil-images/mine/7ppf) | CRYSTAL STRUCTURE OF NAMPT IN COMPLEX WITH COMPOUND 8 | Descriptor: | 1,2-ETHANEDIOL, N-[4-[(4R)-1,4-dimethyl-6-oxidanylidene-4,5-dihydropyridazin-3-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide, Nicotinamide phosphoribosyltransferase, ... | Authors: | Hillig, R.C. | Deposit date: | 2021-09-13 | Release date: | 2022-06-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | A Novel NAMPT Inhibitor-Based Antibody-Drug Conjugate Payload Class for Cancer Therapy. Bioconjug.Chem., 33, 2022
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7PTF
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![BU of 7ptf by Molmil](/molmil-images/mine/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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6TZ6
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![BU of 6tz6 by Molmil](/molmil-images/mine/6tz6) | Crystal Structure of Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus) | Descriptor: | 1,2-ETHANEDIOL, 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN, CALCIUM ION, ... | Authors: | Fox III, D, Lukacs, C.M. | Deposit date: | 2019-08-10 | Release date: | 2019-09-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Harnessing calcineurin-FK506-FKBP12 crystal structures from invasive fungal pathogens to develop antifungal agents. Nat Commun, 10, 2019
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7PTG
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![BU of 7ptg by Molmil](/molmil-images/mine/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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7PQM
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![BU of 7pqm by Molmil](/molmil-images/mine/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
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![BU of 7pql by Molmil](/molmil-images/mine/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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8T4D
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![BU of 8t4d by Molmil](/molmil-images/mine/8t4d) | MD65 N332-GT5 SOSIP in complex with RM_N332_08 Fab and RM20A3 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, MD65 N332-GT5 SOSIP gp120, ... | Authors: | Ozorowski, G, Torres, J.L, Ward, A.B. | Deposit date: | 2023-06-09 | Release date: | 2024-05-08 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Vaccine priming of rare HIV broadly neutralizing antibody precursors in nonhuman primates. Science, 384, 2024
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5MOJ
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![BU of 5moj by Molmil](/molmil-images/mine/5moj) | Crystal structure of IgE-Fc epsilon 3-4 | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Ig epsilon chain C region, ... | Authors: | Dore, K.A, Davies, A.M, Drinkwater, N, Beavil, A.J, MacDonnell, J.M, Sutton, B.J. | Deposit date: | 2016-12-14 | Release date: | 2018-01-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Thermal sensitivity and flexibility of the C epsilon 3 domains in immunoglobulin E. Biochim. Biophys. Acta, 1865, 2017
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8T4B
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![BU of 8t4b by Molmil](/molmil-images/mine/8t4b) | MD65 N332-GT5 SOSIP in complex with RM_N332_32 Fab and RM20A3 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, MD65 N332-GT5 SOSIP gp120, MD65 N332-GT5 SOSIP gp41, ... | Authors: | Ozorowski, G, Torres, J.L, Ward, A.B. | Deposit date: | 2023-06-08 | Release date: | 2024-05-08 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Vaccine priming of rare HIV broadly neutralizing antibody precursors in nonhuman primates. Science, 384, 2024
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6XQ6
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![BU of 6xq6 by Molmil](/molmil-images/mine/6xq6) | Receptor for Advanced Glycation End Products VC1 domain in complex with Fragment 11 | Descriptor: | 3-phenoxyphenol, ACETATE ION, Advanced glycosylation end product-specific receptor, ... | Authors: | Salay, L.E, Kozlyuk, N, Gilston, B.A, Gogliotti, R.D, Christov, P.P, Kim, K, Ovee, M, Waterson, A.G, Chazin, W.J. | Deposit date: | 2020-07-09 | Release date: | 2021-07-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A fragment-based approach to discovery of Receptor for Advanced Glycation End products inhibitors. Proteins, 89, 2021
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6XQ5
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![BU of 6xq5 by Molmil](/molmil-images/mine/6xq5) | Receptor for Advanced Glycation End Products VC1 domain in complex with Fragment 1 | Descriptor: | 7-methyl-3-phenyl-1H-indole-2-carboxylic acid, ACETATE ION, Advanced glycosylation end product-specific receptor, ... | Authors: | Salay, L.E, Kozlyuk, N, Gilston, B.A, Gogliotti, R.D, Christov, P.P, Kim, K, Ovee, M, Waterson, A.G, Chazin, W.J. | Deposit date: | 2020-07-09 | Release date: | 2021-07-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A fragment-based approach to discovery of Receptor for Advanced Glycation End products inhibitors. Proteins, 89, 2021
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8T4A
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![BU of 8t4a by Molmil](/molmil-images/mine/8t4a) | MD65 N332-GT5 SOSIP in complex with RM_N332_36 Fab and RM20A3 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, MD65 N332-GT5 SOSIP gp120, ... | Authors: | Ozorowski, G, Torres, J.L, Ward, A.B. | Deposit date: | 2023-06-08 | Release date: | 2024-05-08 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Vaccine priming of rare HIV broadly neutralizing antibody precursors in nonhuman primates. Science, 384, 2024
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6XQ9
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![BU of 6xq9 by Molmil](/molmil-images/mine/6xq9) | Receptor for Advanced Glycation End Products VC1 domain in complex with Fragments 1 & 13 | Descriptor: | 4-(3-hydroxyphenoxy)benzoic acid, 7-methyl-3-phenyl-1H-indole-2-carboxylic acid, ACETATE ION, ... | Authors: | Salay, L.E, Kozlyuk, N, Gilston, B.A, Gogliotti, R.D, Christov, P.P, Kim, K, Ovee, M, Waterson, A.G, Chazin, W.J. | Deposit date: | 2020-07-09 | Release date: | 2021-07-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A fragment-based approach to discovery of Receptor for Advanced Glycation End products inhibitors. Proteins, 89, 2021
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5MQF
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![BU of 5mqf by Molmil](/molmil-images/mine/5mqf) | Cryo-EM structure of a human spliceosome activated for step 2 of splicing (C* complex) | Descriptor: | 116 kDa U5 small nuclear ribonucleoprotein component, ATP-dependent RNA helicase DHX8, Cell division cycle 5-like protein, ... | Authors: | Bertram, K, Hartmuth, K, Kastner, B. | Deposit date: | 2016-12-20 | Release date: | 2017-03-22 | Last modified: | 2018-11-21 | Method: | ELECTRON MICROSCOPY (5.9 Å) | Cite: | Cryo-EM structure of a human spliceosome activated for step 2 of splicing. Nature, 542, 2017
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8TOP
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![BU of 8top by Molmil](/molmil-images/mine/8top) | Cryo-EM structure of HIV-1 Env BG505 DS-SOSIP in complex with antibody GPZ6-b.01 targeting the fusion peptide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, HIV-1 BG505 DS-SOSIP glycoprotein gp41, ... | Authors: | Zhou, T, Morano, N.C, Roark, R.S, Kwong, P.D. | Deposit date: | 2023-08-03 | Release date: | 2024-08-07 | Method: | ELECTRON MICROSCOPY (3.52 Å) | Cite: | Cryo-EM structure of HIV-1 Env BG505 DS-SOSIP in complex with antibody GPZ6-b.01 targeting the fusion peptide To Be Published
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8C63
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![BU of 8c63 by Molmil](/molmil-images/mine/8c63) | Crystal structure of arsenoplatin-1/B-DNA adduct obtained upon 4 h of soaking | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION, PLATINUM (II) ION, ... | Authors: | Troisi, R, Tito, G, Ferraro, G, Sica, F, Merlino, A. | Deposit date: | 2023-01-11 | Release date: | 2024-01-31 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | On the mechanism of action of arsenoplatins: arsenoplatin-1 binding to a B-DNA dodecamer. Dalton Trans, 53, 2024
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8C64
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![BU of 8c64 by Molmil](/molmil-images/mine/8c64) | Crystal structure of arsenoplatin-1/B-DNA adduct obtained upon 48 h of soaking | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), PLATINUM (II) ION, arsenoplatin-1 | Authors: | Troisi, R, Tito, G, Ferraro, G, Sica, F, Merlino, A. | Deposit date: | 2023-01-11 | Release date: | 2024-01-31 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | On the mechanism of action of arsenoplatins: arsenoplatin-1 binding to a B-DNA dodecamer. Dalton Trans, 53, 2024
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7AVX
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![BU of 7avx by Molmil](/molmil-images/mine/7avx) | MerTK kinase domain in complex with NPS-1034 | Descriptor: | 1-(4-fluorophenyl)-N-[3-fluoro-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-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 (2.44 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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8C62
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![BU of 8c62 by Molmil](/molmil-images/mine/8c62) | Crystal structure of cisplatin/B-DNA adduct | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), PLATINUM (II) ION | Authors: | Troisi, R, Tito, G, Ferraro, G, Sica, F, Merlino, A. | Deposit date: | 2023-01-11 | Release date: | 2024-01-31 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | On the mechanism of action of arsenoplatins: arsenoplatin-1 binding to a B-DNA dodecamer. Dalton Trans, 53, 2024
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1FC1
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![BU of 1fc1 by Molmil](/molmil-images/mine/1fc1) | |
8FM6
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![BU of 8fm6 by Molmil](/molmil-images/mine/8fm6) | |
7OR4
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![BU of 7or4 by Molmil](/molmil-images/mine/7or4) | Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, B142 | Descriptor: | Dipeptidyl peptidase 8, methyl 3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]carbonyl-5-[(2-ethyl-2-methanoyl-butanoyl)amino]benzoate, trimethylamine oxide | Authors: | Ross, B, Huber, R. | Deposit date: | 2021-06-04 | Release date: | 2021-07-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Chemoproteomics-Enabled Identification of 4-Oxo-beta-Lactams as Inhibitors of Dipeptidyl Peptidases 8 and 9. Angew.Chem.Int.Ed.Engl., 61, 2022
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7OZ7
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![BU of 7oz7 by Molmil](/molmil-images/mine/7oz7) | Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, L84 | Descriptor: | Dipeptidyl peptidase 8, trimethylamine oxide, ~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide | Authors: | Ross, B, Huber, R. | Deposit date: | 2021-06-26 | Release date: | 2021-07-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Chemoproteomics-Enabled Identification of 4-Oxo-beta-Lactams as Inhibitors of Dipeptidyl Peptidases 8 and 9. Angew.Chem.Int.Ed.Engl., 61, 2022
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6VEQ
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![BU of 6veq by Molmil](/molmil-images/mine/6veq) | Con-Ins G1 in complex with the human insulin microreceptor in turn in complex with Fv 83-7 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Con-Ins G1 B chain, Con-Ins G1a A chain, ... | Authors: | Menting, J.G, Chou, D.H.-C, Lawrence, M.C, Xiong, X. | Deposit date: | 2020-01-02 | Release date: | 2020-06-03 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | A structurally minimized yet fully active insulin based on cone-snail venom insulin principles. Nat.Struct.Mol.Biol., 27, 2020
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8GCC
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![BU of 8gcc by Molmil](/molmil-images/mine/8gcc) | T. cruzi topoisomerase II alpha bound to dsDNA and the covalent inhibitor CT1 | Descriptor: | 2-{3-[(Z)-iminomethyl]-1H-1,2,4-triazol-1-yl}-1-{(3M)-3-[2-(trifluoromethyl)phenyl]-6H-pyrrolo[3,4-b]pyridin-6-yl}ethan-1-one, DNA (28-MER), DNA topoisomerase 2 | Authors: | Schenk, A, Deniston, C, Noeske, J. | Deposit date: | 2023-03-01 | Release date: | 2023-07-12 | Method: | ELECTRON MICROSCOPY (2.94 Å) | Cite: | Cyanotriazoles are selective topoisomerase II poisons that rapidly cure trypanosome infections. Science, 380, 2023
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