2XCT
 
 | | The twinned 3.35A structure of S. aureus Gyrase complex with Ciprofloxacin and DNA | | Descriptor: | 1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID, 5'-D(AP*GP*CP*CP*GP*TP*AP*G)-3', 5'-D(GP*TP*AP*CP*AP*CP*CP*GP*CP*AP*CP*A)-3', ... | | Authors: | Bax, B.D, Chan, P, Eggleston, D.S, Fosberry, A, Gentry, D.R, Gorrec, F, Giordano, I, Hann, M.M, Hennessy, A, Hibbs, M, Huang, J, Jones, E, Jones, J, Brown, K.K, Lewis, C.J, May, E, Singh, O, Spitzfaden, C, Shen, C, Shillings, A, Theobald, A, Wohlkonig, A, Pearson, N.D, Gwynn, M.N. | | Deposit date: | 2010-04-25 | | Release date: | 2010-08-25 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | Type Iia Topoisomerase Inhibition by a New Class of Antibacterial Agents.
Nature, 466, 2010
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5AQ7
 | | DARPin-based Crystallization Chaperones exploit Molecular Geometry as a Screening Dimension in Protein Crystallography | | Descriptor: | D12_DB04V3, MALONATE ION | | Authors: | Batyuk, A, Wu, Y, Honegger, A, Heberling, M, Plueckthun, A. | | Deposit date: | 2015-09-21 | | Release date: | 2016-03-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Darpin-Based Crystallization Chaperones Exploit Molecular Geometry as a Screening Dimension in Protein Crystallography
J.Mol.Biol., 428, 2016
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4G51
 | | Crystallographic analysis of the interaction of nitric oxide with hemoglobin from Trematomus bernacchii in the T quaternary structure (fully ligated state). | | Descriptor: | Hemoglobin subunit alpha, Hemoglobin subunit beta, NITRIC OXIDE, ... | | Authors: | Merlino, A, Balsamo, A, Pica, A, Mazzarella, L, Vergara, A. | | Deposit date: | 2012-07-17 | | Release date: | 2013-01-16 | | Last modified: | 2019-02-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Selective X-ray-induced NO photodissociation in haemoglobin crystals: evidence from a Raman-assisted crystallographic study.
Acta Crystallogr.,Sect.D, 69, 2013
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3WL9
 | | HLA-A24 in complex with HIV-1 Nef126-10(8I10F) | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, A-24 alpha chain, ... | | Authors: | Shimizu, A, Fukai, S, Yamagata, A, Iwamoto, A, Han, C. | | Deposit date: | 2013-11-08 | | Release date: | 2014-06-11 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Switching and emergence of CTL epitopes in HIV-1 infection
Retrovirology, 11, 2014
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7XLL
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7F9A
 | | Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L97 | | Descriptor: | 4-[(3S)-3-cyclopropyl-3-(hydroxymethyl)-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide, Bifunctional glutamate/proline--tRNA ligase, CALCIUM ION, ... | | Authors: | Manickam, Y, Malhotra, N, Sharma, A. | | Deposit date: | 2021-07-04 | | Release date: | 2022-10-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.999 Å) | | Cite: | Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
Plos Pathog., 19, 2023
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7F98
 | | Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L95 | | Descriptor: | Bifunctional glutamate/proline--tRNA ligase, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Malhotra, N, Manickam, Y, Sharma, A. | | Deposit date: | 2021-07-04 | | Release date: | 2022-10-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.999 Å) | | Cite: | Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
Plos Pathog., 19, 2023
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7F9D
 | | Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L96 | | Descriptor: | 4-[(3S)-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(5-methoxypyridin-3-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide, Bifunctional glutamate/proline--tRNA ligase, CALCIUM ION, ... | | Authors: | Manickam, Y, Malhotra, N, Sharma, A. | | Deposit date: | 2021-07-04 | | Release date: | 2022-10-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.497 Å) | | Cite: | Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
Plos Pathog., 19, 2023
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7F9B
 | | Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L95 | | Descriptor: | Bifunctional glutamate/proline--tRNA ligase, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Manickam, Y, Malhotra, N, Sharma, A. | | Deposit date: | 2021-07-04 | | Release date: | 2022-10-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.995 Å) | | Cite: | Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
Plos Pathog., 19, 2023
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7F9C
 | | Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L96 | | Descriptor: | 4-[(3S)-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(5-methoxypyridin-3-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide, Bifunctional glutamate/proline--tRNA ligase, CALCIUM ION, ... | | Authors: | Malhotra, N, Manickam, Y, Sharma, A. | | Deposit date: | 2021-07-04 | | Release date: | 2022-07-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.196 Å) | | Cite: | Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
Plos Pathog., 19, 2023
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7F99
 | | Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L96 | | Descriptor: | 4-[(3S)-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(5-methoxypyridin-3-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide, Bifunctional glutamate/proline--tRNA ligase, CALCIUM ION, ... | | Authors: | Manickam, Y, Malhotra, N, Sharma, A. | | Deposit date: | 2021-07-04 | | Release date: | 2022-07-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.979 Å) | | Cite: | Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
Plos Pathog., 19, 2023
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7FAN
 | | Co-crystal Structure of Toxoplasma gondii Prolyl tRNA Synthetase (TgPRS) in complex with T35 and L-pro | | Descriptor: | 4-[(3S)-3-cyano-3-(1-methylcyclopropyl)-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide, PROLINE, Prolyl-tRNA synthetase (ProRS) | | Authors: | Mishra, S, Malhotra, N, Yogavel, M, Sharma, A. | | Deposit date: | 2021-07-06 | | Release date: | 2022-09-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.769 Å) | | Cite: | Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
Plos Pathog., 19, 2023
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7FAM
 | | Co-crystal Structure of Toxoplasma gondii Prolyl tRNA Synthetase (TgPRS) in complex with L97 and L-pro | | Descriptor: | 4-[(3S)-3-cyclopropyl-3-(hydroxymethyl)-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide, PROLINE, Prolyl-tRNA synthetase (ProRS) | | Authors: | Mishra, S, Malhotra, N, Yogavel, M, Sharma, A. | | Deposit date: | 2021-07-06 | | Release date: | 2022-09-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
Plos Pathog., 19, 2023
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4JKU
 | | Crystal structure of probable sugar kinase protein from Rhizobium etli CFN 42 complexed with quinaldic acid, NYSGRC Target 14306 | | Descriptor: | ADENOSINE, DIMETHYL SULFOXIDE, Probable sugar kinase protein, ... | | Authors: | Malashkevich, V.N, Bhosle, R, Toro, R, Hillerich, B, Gizzi, A, Garforth, S, Kar, A, Chan, M.K, Lafluer, J, Patel, H, Matikainen, B, Chamala, S, Lim, S, Celikgil, A, Villegas, G, Evans, B, Love, J, Fiser, A, Khafizov, K, Seidel, R, Bonanno, J.B, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2013-03-11 | | Release date: | 2013-03-27 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Crystal structure of probable sugar kinase protein from Rhizobium etli CFN 42 complexed with quinaldic acid, NYSGRC Target 14306
To be Published
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7XKA
 | | Structure of human beta2 adrenergic receptor bound to constrained epinephrine | | Descriptor: | (5R,6R)-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol, Camelid Antibody Fragment, Endolysin,Beta-2 adrenergic receptor, ... | | Authors: | Xu, X, Shonberg, J, Kaindl, J, Clark, M, Stobel, A, Maul, L, Mayer, D, Hubner, H, Venkatakrishnan, A, Dror, R, Kobilka, B.K, Sunahara, R, Liu, X, Gmeiner, P. | | Deposit date: | 2022-04-19 | | Release date: | 2023-04-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Constrained catecholamines gain beta 2 AR selectivity through allosteric effects on pocket dynamics.
Nat Commun, 14, 2023
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7XK9
 | | Structure of human beta2 adrenergic receptor bound to constrained isoproterenol | | Descriptor: | (5R,6R)-6-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol, Camelid Antibody Fragment, Endolysin,Beta-2 adrenergic receptor, ... | | Authors: | Xu, X, Shonberg, J, Kaindl, J, Clark, M, Stobel, A, Maul, L, Mayer, D, Hubner, H, Venkatakrishnan, A, Dror, R, Kobilka, B.K, Sunahara, R, Liu, X, Gmeiner, P. | | Deposit date: | 2022-04-19 | | Release date: | 2023-04-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Constrained catecholamines gain beta 2 AR selectivity through allosteric effects on pocket dynamics.
Nat Commun, 14, 2023
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4ZWJ
 | | Crystal structure of rhodopsin bound to arrestin by femtosecond X-ray laser | | Descriptor: | Chimera protein of human Rhodopsin, mouse S-arrestin, and T4 Endolysin | | Authors: | Kang, Y, Zhou, X.E, Gao, X, He, Y, Liu, W, Ishchenko, A, Barty, A, White, T.A, Yefanov, O, Han, G.W, Xu, Q, de Waal, P.W, Ke, J, Tan, M.H.E, Zhang, C, Moeller, A, West, G.M, Pascal, B, Eps, N.V, Caro, L.N, Vishnivetskiy, S.A, Lee, R.J, Suino-Powell, K.M, Gu, X, Pal, K, Ma, J, Zhi, X, Boutet, S, Williams, G.J, Messerschmidt, M, Gati, C, Zatsepin, N.A, Wang, D, James, D, Basu, S, Roy-Chowdhury, S, Conrad, C, Coe, J, Liu, H, Lisova, S, Kupitz, C, Grotjohann, I, Fromme, R, Jiang, Y, Tan, M, Yang, H, Li, J, Wang, M, Zheng, Z, Li, D, Howe, N, Zhao, Y, Standfuss, J, Diederichs, K, Dong, Y, Potter, C.S, Carragher, B, Caffrey, M, Jiang, H, Chapman, H.N, Spence, J.C.H, Fromme, P, Weierstall, U, Ernst, O.P, Katritch, V, Gurevich, V.V, Griffin, P.R, Hubbell, W.L, Stevens, R.C, Cherezov, V, Melcher, K, Xu, H.E, GPCR Network (GPCR) | | Deposit date: | 2015-05-19 | | Release date: | 2015-07-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.302 Å) | | Cite: | Crystal structure of rhodopsin bound to arrestin by femtosecond X-ray laser.
Nature, 523, 2015
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7E6J
 | | Aspartyl/Asparaginyl beta-hydroxylase (AspH) H725A in complex with Factor X peptide fragment (39mer-4Ser) | | Descriptor: | Aspartyl/asparaginyl beta-hydroxylase, GLYCEROL, PROPANOIC ACID, ... | | Authors: | Nakashima, Y, Brasnett, A, Brewitz, L, Schofield, C.J. | | Deposit date: | 2021-02-22 | | Release date: | 2021-06-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Human Oxygenase Variants Employing a Single Protein Fe II Ligand Are Catalytically Active.
Angew.Chem.Int.Ed.Engl., 60, 2021
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4IYM
 | | Crystal structure of putative methylmalonate-semialdehyde dehydrogenase from Sinorhizobium meliloti 1021 complexed with NAD, target 011934 | | Descriptor: | MAGNESIUM ION, Methylmalonate-semialdehyde dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Malashkevich, V.N, Bhosle, R, Toro, R, Hillerich, B, Gizzi, A, Garforth, S, Kar, A, Chan, M.K, Lafluer, J, Patel, H, Matikainen, B, Chamala, S, Lim, S, Celikgil, A, Villegas, G, Evans, B, Zenchek, W, Love, J, Fiser, A, Khafizov, K, Seidel, R, Bonanno, J.B, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2013-01-28 | | Release date: | 2013-04-03 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of putative methylmalonate-semialdehyde dehydrogenase from Sinorhizobium meliloti 1021 complexed with NAD, target 011934
To be Published
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1Y6Z
 | | Middle domain of Plasmodium falciparum putative heat shock protein PF14_0417 | | Descriptor: | heat shock protein, putative | | Authors: | Lunin, V.V, Botchkareva, E, Loppnau, P, Amani, M, Bray, J, Vedadi, M, Edwards, A, Arrowsmith, C, Sundstrom, M, Bochkarev, A, Hui, R, Plotnikova, O, Structural Genomics Consortium (SGC) | | Deposit date: | 2004-12-07 | | Release date: | 2005-02-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Genome-scale protein expression and structural biology of Plasmodium falciparum and related Apicomplexan organisms.
Mol.Biochem.Parasitol., 151, 2007
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2RC3
 | | Crystal structure of CBS domain, NE2398 | | Descriptor: | BROMIDE ION, CBS domain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Dong, A, Xu, X, Korniyenko, Y, Yakunin, A, Zheng, H, Walker, J.R, Edwards, A.M, Joachimiak, A, Savchenko, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2007-09-19 | | Release date: | 2007-10-02 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of CBS domain, NE2398.
To be Published
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4JKS
 | | Crystal structure of probable sugar kinase protein from Rhizobium etli CFN 42 complexed with DMSO, NYSGRC Target 14306 | | Descriptor: | ADENOSINE, DIMETHYL SULFOXIDE, Probable sugar kinase protein | | Authors: | Malashkevich, V.N, Bhosle, R, Toro, R, Hillerich, B, Gizzi, A, Garforth, S, Kar, A, Chan, M.K, Lafluer, J, Patel, H, Matikainen, B, Chamala, S, Lim, S, Celikgil, A, Villegas, G, Evans, B, Love, J, Fiser, A, Khafizov, K, Seidel, R, Bonanno, J.B, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2013-03-11 | | Release date: | 2013-03-27 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Crystal structure of probable sugar kinase protein from Rhizobium etli CFN 42 complexed with DMSO, NYSGRC Target 14306
To be Published
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4K9Z
 | | Crystal structure of a putative thiol-disulfide oxidoreductase from Bacteroides vulgatus (target NYSGRC-011676), space group P6222 | | Descriptor: | CHLORIDE ION, Putative thiol-disulfide oxidoreductase | | Authors: | Vetting, M.W, Patskovsky, Y, Toro, R, Bhosle, R, Hillerich, B, Gizzi, A, Garforth, S, Kar, A, Chan, M.K, Lafluer, J, Patel, H, Matikainen, B, Chamala, S, Lim, S, Celikgil, A, Villegas, G, Evans, B, Love, J, Fiser, A, Khafizov, K, Seidel, R.D, Bonanno, J.B, Armstrong, R.N, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2013-04-21 | | Release date: | 2013-07-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of a putative thiol-disulfide oxidoreductase from Bacteroides vulgatus (target NYSGRC-011676), space group P6222
To be Published
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4KAN
 | | Crystal structure of probable sugar kinase protein from Rhizobium etli CFN 42 complexed with 2-(2,5-dimethyl-1,3-thiazol-4-yl)acetic acid | | Descriptor: | (2,5-dimethyl-1,3-thiazol-4-yl)acetic acid, ADENOSINE, POTASSIUM ION, ... | | Authors: | Malashkevich, V.N, Bhosle, R, Toro, R, Hillerich, B, Gizzi, A, Garforth, S, Kar, A, Chan, M.K, Lafluer, J, Patel, H, Matikainen, B, Chamala, S, Lim, S, Celikgil, A, Villegas, G, Evans, B, Love, J, Fiser, A, Khafizov, K, Seidel, R, Bonanno, J.B, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2013-04-22 | | Release date: | 2013-05-22 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Crystal structure of probable sugar kinase protein from Rhizobium etli CFN 42 complexed with 2-(2,5-dimethyl-1,3-thiazol-4-yl)acetic acid
To be Published
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7FAK
 | | Co-crystal Structure of Toxoplasma gondii Prolyl tRNA Synthetase (TgPRS) in complex with L96 and L-pro | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[(3S)-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(5-methoxypyridin-3-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide, ACETATE ION, ... | | Authors: | Malhotra, N, Mishra, S, Yogavel, M, Sharma, A. | | Deposit date: | 2021-07-06 | | Release date: | 2023-02-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.899 Å) | | Cite: | Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
Plos Pathog., 19, 2023
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