1RT1
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![BU of 1rt1 by Molmil](/molmil-images/mine/1rt1) | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE COMPLEXED WITH MKC-442 | Descriptor: | 6-BENZYL-1-ETHOXYMETHYL-5-ISOPROPYL URACIL, HIV-1 REVERSE TRANSCRIPTASE | Authors: | Ren, J, Esnouf, R, Hopkins, A, Willcox, B, Jones, Y, Ross, C, Stammers, D, Stuart, D. | Deposit date: | 1996-03-16 | Release date: | 1997-04-21 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Complexes of HIV-1 reverse transcriptase with inhibitors of the HEPT series reveal conformational changes relevant to the design of potent non-nucleoside inhibitors. J.Med.Chem., 39, 1996
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5EWP
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![BU of 5ewp by Molmil](/molmil-images/mine/5ewp) | ARO (armadillo repeats only protein) from Plasmodium falciparum | Descriptor: | ARO (armadillo repeats only protein) | Authors: | Brown, C, Zhang, K, Emery, J, Prusty, D, Wetzel, J, Heincke, D, Gilberger, T, Junop, M. | Deposit date: | 2015-11-20 | Release date: | 2016-01-27 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | ARO (armadillo repeats only protein) from Plasmodium falciparum To Be Published
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2X5O
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![BU of 2x5o by Molmil](/molmil-images/mine/2x5o) | Discovery of Novel 5-Benzylidenerhodanine- and 5-Benzylidene- thiazolidine-2,4-dione Inhibitors of MurD Ligase | Descriptor: | AZIDE ION, CHLORIDE ION, N-({3-[({4-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]PHENYL}AMINO)METHYL]PHENYL}CARBONYL)-D-GLUTAMIC ACID, ... | Authors: | Zidar, N, Tomasic, T, Sink, R, Rupnik, V, Kovac, A, Turk, S, Contreras-Martel, C, Dessen, A, Blanot, D, Gobec, S, Zega, A, Peterlin-Masic, L, Kikelja, D. | Deposit date: | 2010-02-10 | Release date: | 2010-09-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Discovery of novel 5-benzylidenerhodanine and 5-benzylidenethiazolidine-2,4-dione inhibitors of MurD ligase. J. Med. Chem., 53, 2010
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2WPA
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![BU of 2wpa by Molmil](/molmil-images/mine/2wpa) | Optimisation of 6,6-Dimethyl Pyrrolo 3,4-c pyrazoles: Identification of PHA-793887, a Potent CDK Inhibitor Suitable for Intravenous Dosing | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, N-{6,6-DIMETHYL-5-[(1-METHYLPIPERIDIN-4-YL)CARBONYL]-1,4,5,6-TETRAHYDROPYRROLO[3,4-C]PYRAZOL-3-YL}-3-METHYLBUTANAMIDE, ... | Authors: | Brasca, M.G, Albanese, C, Alzani, R, Amici, R, Avanzi, N, Ballinari, D, Bischoff, J, Borghi, D, Casale, E, Croci, V, Fiorentini, F, Isacchi, A, Mercurio, C, Nesi, M, Orsini, P, Pastori, W, Pesenti, E, Pevarello, P, Roussel, P, Varasi, M, Volpi, D, Vulpetti, A, Ciomei, M. | Deposit date: | 2009-08-03 | Release date: | 2010-02-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Optimization of 6,6-Dimethyl Pyrrolo[3,4-C]Pyrazoles: Identification of Pha-793887, a Potent Cdk Inhibitor Suitable for Intravenous Dosing. Bioorg.Med.Chem., 18, 2010
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1HTT
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![BU of 1htt by Molmil](/molmil-images/mine/1htt) | HISTIDYL-TRNA SYNTHETASE | Descriptor: | ADENOSINE MONOPHOSPHATE, HISTIDINE, HISTIDYL-TRNA SYNTHETASE | Authors: | Arnez, J.G, Harris, D.C, Mitschler, A, Rees, B, Francklyn, C.S, Moras, D. | Deposit date: | 1996-03-09 | Release date: | 1997-01-27 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structure of histidyl-tRNA synthetase from Escherichia coli complexed with histidyl-adenylate. EMBO J., 14, 1995
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3CCN
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![BU of 3ccn by Molmil](/molmil-images/mine/3ccn) | X-ray structure of c-Met with triazolopyridazine inhibitor. | Descriptor: | 4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol, Hepatocyte growth factor receptor | Authors: | Abrecht, B.K, Harmange, J.-C, Bauer, D, Dussault, I, long, A, Bellon, S.F. | Deposit date: | 2008-02-26 | Release date: | 2008-04-29 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery and Optimization of Triazolopyridazines as Potent and Selective Inhibitors of the c-Met Kinase. J.Med.Chem., 51, 2008
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2JPU
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![BU of 2jpu by Molmil](/molmil-images/mine/2jpu) | solution structure of NESG target SsR10, Orf c02003 protein | Descriptor: | Orf c02003 protein | Authors: | Wu, Y, Singarapu, K.K, Zhang, Q, Eletski, A, Xu, D, Sukumaran, D, Parish, D, Wang, D, Jiang, M, Cunningham, K, Maglaqui, M, Owens, L, Xiao, R, Liu, J, Baran, M, Swapna, G.V.T, Acton, T, Rost, B, Montelione, G, Szyperski, T, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2007-05-23 | Release date: | 2007-07-03 | Last modified: | 2024-05-08 | Method: | SOLUTION NMR | Cite: | Solution structure of NESG target SsR10, Orf c02003 protein To be Published
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2AYQ
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![BU of 2ayq by Molmil](/molmil-images/mine/2ayq) | |
6SQG
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![BU of 6sqg by Molmil](/molmil-images/mine/6sqg) | Crystal structure of viral rhodopsin OLPVRII | Descriptor: | (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, EICOSANE, RETINAL, ... | Authors: | Gushchin, I, Kovalev, K, Bratanov, D, Polovinkin, V, Astashkin, R, Popov, A, Bourenkov, G, Gordeliy, V. | Deposit date: | 2019-09-03 | Release date: | 2019-11-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Unique structure and function of viral rhodopsins. Nat Commun, 10, 2019
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5YB7
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![BU of 5yb7 by Molmil](/molmil-images/mine/5yb7) | L-Amino acid oxidase/monooxygenase from Pseudomonas sp. AIU 813 - L-ornithine complex | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, L-amino acid oxidase/monooxygenase, L-ornithine | Authors: | Im, D, Matsui, D, Arakawa, T, Isobe, K, Asano, Y, Fushinobu, S. | Deposit date: | 2017-09-03 | Release date: | 2018-02-07 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Ligand complex structures of l-amino acid oxidase/monooxygenase from FEBS Open Bio, 8, 2018
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5U2M
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![BU of 5u2m by Molmil](/molmil-images/mine/5u2m) | Crystal structure of human NAMPT with A-1293201 | Descriptor: | N-[4-({[(3S)-oxolan-3-yl]methyl}carbamoyl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide, Nicotinamide phosphoribosyltransferase, SULFATE ION | Authors: | Longenecker, K.L, Raich, D, Korepanova, A.V. | Deposit date: | 2016-11-30 | Release date: | 2017-06-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Discovery and Characterization of Novel Nonsubstrate and Substrate NAMPT Inhibitors. Mol. Cancer Ther., 16, 2017
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3KA7
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![BU of 3ka7 by Molmil](/molmil-images/mine/3ka7) | Crystal Structure of an oxidoreductase from Methanosarcina mazei. Northeast Structural Genomics Consortium target id MaR208 | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Oxidoreductase | Authors: | Seetharaman, J, Su, M, Wang, D, Janjua, H, Cunningham, K, Owens, L, Xiao, R, Liu, J, Baran, M.C, Acton, T.B, Rost, B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2009-10-18 | Release date: | 2009-11-17 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structure of an oxidoreductase from Methanosarcina mazei To be Published
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8CDM
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![BU of 8cdm by Molmil](/molmil-images/mine/8cdm) | Plasmodium falciparum Myosin A full-length, post-rigor state complexed to the inhibitor KNX-002 | Descriptor: | 1,2-ETHANEDIOL, 1-(4-methoxyphenyl)-~{N}-[(3-thiophen-2-yl-1~{H}-pyrazol-4-yl)methyl]cyclopropan-1-amine, Myosin A tail domain interacting protein, ... | Authors: | Moussaoui, D, Robblee, J.P, Robert-Paganin, J, Auguin, D, Fisher, F, Fagnant, P.M, MacFarlane, J.E, Mueller-Dieckmann, C, Baum, J, Trybus, K.M, Houdusse, A. | Deposit date: | 2023-01-31 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Plasmodium falciparum Myosin A full-length, post-rigor state complexed to the inhibitor KNX-002 To Be Published
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7ZTY
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![BU of 7zty by Molmil](/molmil-images/mine/7zty) | |
5YB6
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![BU of 5yb6 by Molmil](/molmil-images/mine/5yb6) | L-Amino acid oxidase/monooxygenase from Pseudomonas sp. AIU 813 - L-lysine complex | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, FLAVIN-ADENINE DINUCLEOTIDE, L-amino acid oxidase/monooxygenase, ... | Authors: | Im, D, Matsui, D, Arakawa, T, Isobe, K, Asano, Y, Fushinobu, S. | Deposit date: | 2017-09-03 | Release date: | 2018-02-07 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Ligand complex structures of l-amino acid oxidase/monooxygenase from FEBS Open Bio, 8, 2018
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8CQ2
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![BU of 8cq2 by Molmil](/molmil-images/mine/8cq2) | Photorhabdus luminescens TcdA1 prepore-to-pore intermediate, C16S, C20S, C870S, T1279C mutant | Descriptor: | TcdA1 | Authors: | Nganga, P.N, Roderer, D, Belyy, A, Prumbaum, D, Raunser, S. | Deposit date: | 2023-03-03 | Release date: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Kinetics of the syringe-like injection mechanism of Tc toxins to be published
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8CPZ
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![BU of 8cpz by Molmil](/molmil-images/mine/8cpz) | Photorhabdus luminescens TcdA1 prepore-to-pore intermediate, K1179W mutant | Descriptor: | TcdA1 | Authors: | Nganga, P.N, Roderer, D, Belyy, A, Prumbaum, D, Raunser, S. | Deposit date: | 2023-03-03 | Release date: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Kinetics of the syringe-like injection mechanism of Tc toxins to be published
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8CQ0
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![BU of 8cq0 by Molmil](/molmil-images/mine/8cq0) | Photorhabdus luminescens TcdA1 prepore-to-pore intermediate, K567W K2008W mutant | Descriptor: | TcdA1 | Authors: | Nganga, P.N, Roderer, D, Belyy, A, Prumbaum, D, Raunser, S. | Deposit date: | 2023-03-03 | Release date: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Kinetics of the syringe-like injection mechanism of Tc toxins to be published
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5TY4
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![BU of 5ty4 by Molmil](/molmil-images/mine/5ty4) | MicroED structure of a complex between monomeric TGF-b and its receptor, TbRII, at 2.9 A resolution | Descriptor: | TGF-beta receptor type-2, mmTGF-b2-7m | Authors: | Weiss, S.C, de la Cruz, M.J, Hattne, J, Shi, D, Reyes, F.E, Callero, G, Gonen, T. | Deposit date: | 2016-11-18 | Release date: | 2017-04-26 | Last modified: | 2023-10-04 | Method: | ELECTRON CRYSTALLOGRAPHY (2.9 Å) | Cite: | Atomic-resolution structures from fragmented protein crystals with the cryoEM method MicroED. Nat. Methods, 14, 2017
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6TNC
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![BU of 6tnc by Molmil](/molmil-images/mine/6tnc) | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 46 | Descriptor: | CHLORIDE ION, Dual specificity protein kinase TTK, N-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide | Authors: | Marquardt, T, Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | Deposit date: | 2019-12-06 | Release date: | 2020-05-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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5U2N
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![BU of 5u2n by Molmil](/molmil-images/mine/5u2n) | Crystal structure of human NAMPT with A-1326133 | Descriptor: | N-{4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-pyrrolo[3,4-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, SULFATE ION | Authors: | Longenecker, K.L, Raich, D, Korepanova, A.V. | Deposit date: | 2016-11-30 | Release date: | 2017-06-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Discovery and Characterization of Novel Nonsubstrate and Substrate NAMPT Inhibitors. Mol. Cancer Ther., 16, 2017
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6YCZ
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![BU of 6ycz by Molmil](/molmil-images/mine/6ycz) | Plasmodium falciparum Myosin A delta-Nter, Post-Rigor state | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Moussaoui, D, Robblee, J.P, Auguin, D, Krementsova, E.B, Robert-Paganin, J, Trybus, K.M, Houdusse, A. | Deposit date: | 2020-03-19 | Release date: | 2020-11-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.27 Å) | Cite: | Full-length Plasmodium falciparum myosin A and essential light chain PfELC structures provide new anti-malarial targets. Elife, 9, 2020
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6WZN
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![BU of 6wzn by Molmil](/molmil-images/mine/6wzn) | Crystal Structure of a Fluorescent Single Chain Fv Chimera | Descriptor: | Fluorescent Single Chain Fv Chimera, GLYCEROL | Authors: | Close, D, Velappan, N, Hung, L.W, Naranjo, L, Hemez, C, DeVore, N, McCullough, D, Lillo, A.M, Waldo, G, Bradbury, A.R.M. | Deposit date: | 2020-05-14 | Release date: | 2021-01-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Construction, characterization and crystal structure of a fluorescent single-chain Fv chimera. Protein Eng.Des.Sel., 34, 2021
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6TN9
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![BU of 6tn9 by Molmil](/molmil-images/mine/6tn9) | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 16 | Descriptor: | Dual specificity protein kinase TTK, [4-[[6-(3,5-dimethyl-4-oxidanyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-morpholin-4-yl-methanone | Authors: | Marquardt, T, Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | Deposit date: | 2019-12-06 | Release date: | 2020-05-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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6TND
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![BU of 6tnd by Molmil](/molmil-images/mine/6tnd) | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 79 | Descriptor: | BAY 1217389, Dual specificity protein kinase TTK | Authors: | Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | Deposit date: | 2019-12-06 | Release date: | 2020-05-13 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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