7G8N
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![BU of 7g8n by Molmil](/molmil-images/mine/7g8n) | ARHGEF2 PanDDA analysis group deposition -- ARHGEF2 and RhoA in complex with Z1262549981 | Descriptor: | 1-anilinocyclopropane-1-carboxylic acid, DIMETHYL SULFOXIDE, FORMIC ACID, ... | Authors: | Bradshaw, W.J, Katis, V.L, Bountra, C, von Delft, F, Brennan, P.E. | Deposit date: | 2023-06-22 | Release date: | 2023-07-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | ARHGEF2 PanDDA analysis group deposition To Be Published
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7G83
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![BU of 7g83 by Molmil](/molmil-images/mine/7g83) | ARHGEF2 PanDDA analysis group deposition -- ARHGEF2 and RhoA in complex with Z108545814 | Descriptor: | 3-propanamido-1-benzofuran-2-carboxamide, DIMETHYL SULFOXIDE, FORMIC ACID, ... | Authors: | Bradshaw, W.J, Katis, V.L, Bountra, C, von Delft, F, Brennan, P.E. | Deposit date: | 2023-06-22 | Release date: | 2023-07-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | ARHGEF2 PanDDA analysis group deposition To Be Published
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4B6M
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6HJG
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![BU of 6hjg by Molmil](/molmil-images/mine/6hjg) | Trypanosoma cruzi proline racemase in complex with inhibitor OxoPA | Descriptor: | LAEVULINIC ACID, PHOSPHATE ION, Proline racemase A | Authors: | Saul, F, Haouz, A, Uriac, P, Blondel, A, Minoprio, P. | Deposit date: | 2018-09-03 | Release date: | 2018-11-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Designed mono- and di-covalent inhibitors trap modeled functional motions for Trypanosoma cruzi proline racemase in crystallography. PLoS Negl Trop Dis, 12, 2018
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2WYO
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![BU of 2wyo by Molmil](/molmil-images/mine/2wyo) | Trypanosoma brucei glutathione synthetase | Descriptor: | GLUTATHIONE, GLUTATHIONE SYNTHETASE, SULFATE ION | Authors: | Fyfe, P.K, Alphey, M.S, Hunter, W.N. | Deposit date: | 2009-11-17 | Release date: | 2010-01-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Structure of Trypanosoma Brucei Glutathione Synthetase; Domain and Loop Alterations in the Catalytic Cycle of a Highly Conserved Enzyme. Mol.Biochem.Parasitol., 170, 2010
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6HJF
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![BU of 6hjf by Molmil](/molmil-images/mine/6hjf) | Trypanosoma cruzi proline racemase in complex with inhibitor BrOxoPA | Descriptor: | LAEVULINIC ACID, Proline racemase A | Authors: | Saul, F, Haouz, A, Uriac, P, Blondel, A, Minoprio, P. | Deposit date: | 2018-09-03 | Release date: | 2018-11-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Designed mono- and di-covalent inhibitors trap modeled functional motions for Trypanosoma cruzi proline racemase in crystallography. PLoS Negl Trop Dis, 12, 2018
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6HJE
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![BU of 6hje by Molmil](/molmil-images/mine/6hje) | Trypanosoma cruzi proline racemase in complex with inhibitor NG-P27 | Descriptor: | 2-[(1~{S})-2-oxidanylidenecyclopentyl]ethanoic acid, PHOSPHATE ION, Proline racemase A | Authors: | Saul, F, Haouz, A, Uriac, P, Blondel, A, Minoprio, P. | Deposit date: | 2018-09-03 | Release date: | 2018-11-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Designed mono- and di-covalent inhibitors trap modeled functional motions for Trypanosoma cruzi proline racemase in crystallography. PLoS Negl Trop Dis, 12, 2018
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2W7T
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![BU of 2w7t by Molmil](/molmil-images/mine/2w7t) | Trypanosoma brucei CTPS - glutaminase domain with bound acivicin | Descriptor: | CHLORIDE ION, PUTATIVE CYTIDINE TRIPHOSPHATE SYNTHASE | Authors: | Welin, M, Moche, M, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Karlberg, T, Kotenyova, T, Lehtio, L, Nilsson, M.E, Nyman, T, Persson, C, Sagemark, J, Schueler, H, Siponen, M.I, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Wikstrom, M, Wisniewska, M, Nordlund, P, Structural Genomics Consortium (SGC) | Deposit date: | 2008-12-30 | Release date: | 2009-01-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Trypanosoma Brucei Ctps - Glutaminase Domain with Bound Acivicin To be Published
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8GRW
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![BU of 8grw by Molmil](/molmil-images/mine/8grw) | Spiroplasma melliferum FtsZ F224M bound to GDP | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cell division protein FtsZ, GUANOSINE-5'-DIPHOSPHATE | Authors: | Chakraborty, J, Pananghat, G. | Deposit date: | 2022-09-02 | Release date: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.40005422 Å) | Cite: | Structural basis of kinetic polarity of FtsZ from cell wall less bacterium Spiroplasma To Be Published
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4YUW
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4YV1
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4YUX
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![BU of 4yux by Molmil](/molmil-images/mine/4yux) | Crystal structure of Trypanosoma cruzi spermidine synthase in complex with 2H-1,4-benzothiazin-3-amine | Descriptor: | 2H-1,4-benzothiazin-3-amine, 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-DEOXYADENOSINE, Spermidine synthase, ... | Authors: | Amano, Y, Tateishi, Y. | Deposit date: | 2015-03-19 | Release date: | 2015-09-09 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural insights into the novel inhibition mechanism of Trypanosoma cruzi spermidine synthase. Acta Crystallogr.,Sect.D, 71, 2015
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7U0R
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![BU of 7u0r by Molmil](/molmil-images/mine/7u0r) | Crystal structure of Methanomethylophilus alvus PylRS(N166A/V168A) complexed with meta-trifluoromethyl-2-benzylmalonate and AMP-PNP | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Swenson, C.V, Roe, L.T, Fricke, R.C.B, Smaga, S.S, Gee, C.L, Schepartz, A. | Deposit date: | 2022-02-18 | Release date: | 2023-06-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Expanding the substrate scope of pyrrolysyl-transfer RNA synthetase enzymes to include non-alpha-amino acids in vitro and in vivo. Nat.Chem., 15, 2023
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4YUZ
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![BU of 4yuz by Molmil](/molmil-images/mine/4yuz) | Crystal structure of Trypanosoma cruzi spermidine synthase in complex with 5-[(4-methylbenzyl)oxy]quinazoline-2,4-diamine | Descriptor: | 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-DEOXYADENOSINE, 5-[(4-methylbenzyl)oxy]quinazoline-2,4-diamine, Spermidine synthase, ... | Authors: | Amano, Y, Tateishi, Y. | Deposit date: | 2015-03-19 | Release date: | 2015-09-09 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Structural insights into the novel inhibition mechanism of Trypanosoma cruzi spermidine synthase. Acta Crystallogr.,Sect.D, 71, 2015
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4YUV
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4YV0
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![BU of 4yv0 by Molmil](/molmil-images/mine/4yv0) | Crystal structure of Trypanosoma cruzi spermidine synthase in complex with (2S)-N-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine- 2-carboxamid | Descriptor: | (2S)-N-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide, 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-DEOXYADENOSINE, Spermidine synthase, ... | Authors: | Amano, Y, Tateishi, Y. | Deposit date: | 2015-03-19 | Release date: | 2015-09-16 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural insights into the novel inhibition mechanism of Trypanosoma cruzi spermidine synthase Acta Crystallogr.,Sect.D, 71, 2015
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4YUY
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4X0J
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![BU of 4x0j by Molmil](/molmil-images/mine/4x0j) | Trypanosoma brucei haptoglobin-haemoglobin receptor | Descriptor: | Haptoglobin-hemoglobin receptor | Authors: | Lane-Serff, H, MacGregor, P, Lowe, E.D, Carrington, M, Higgins, M.K. | Deposit date: | 2014-11-21 | Release date: | 2014-12-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural basis for ligand and innate immunity factor uptake by the trypanosome haptoglobin-haemoglobin receptor. Elife, 3, 2014
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7YY0
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![BU of 7yy0 by Molmil](/molmil-images/mine/7yy0) | |
7YY1
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![BU of 7yy1 by Molmil](/molmil-images/mine/7yy1) | |
7YY8
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8CZV
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![BU of 8czv by Molmil](/molmil-images/mine/8czv) | Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 17d | Descriptor: | 3C-like proteinase, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | Authors: | Liu, L, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2022-05-25 | Release date: | 2022-06-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies. Acs Pharmacol Transl Sci, 6, 2023
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8CZX
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![BU of 8czx by Molmil](/molmil-images/mine/8czx) | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 17d | Descriptor: | 3C-like proteinase, TETRAETHYLENE GLYCOL, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, ... | Authors: | Machen, A.J, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2022-05-25 | Release date: | 2022-06-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies. Acs Pharmacol Transl Sci, 6, 2023
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8CZW
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![BU of 8czw by Molmil](/molmil-images/mine/8czw) | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 15d | Descriptor: | 3C-like proteinase, TETRAETHYLENE GLYCOL, [(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, ... | Authors: | Machen, A.J, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2022-05-25 | Release date: | 2022-06-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies. Acs Pharmacol Transl Sci, 6, 2023
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8DGY
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![BU of 8dgy by Molmil](/molmil-images/mine/8dgy) | Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 16d (high resolution) | Descriptor: | 3C-like proteinase, [(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, [(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | Authors: | Lovell, S, Liu, L, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2022-06-24 | Release date: | 2022-07-06 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies. Acs Pharmacol Transl Sci, 6, 2023
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