1KFG
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![BU of 1kfg by Molmil](/molmil-images/mine/1kfg) | The X-ray Crystal Structure of Cel9G from Clostridium cellulolyticum complexed with a Thio-Oligosaccharide Inhibitor | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-thio-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-4-thio-beta-D-glucopyranose-(1-4)-1-thio-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Mandelman, D, Belaich, A, Belaich, J.-P, Driguez, H, Haser, R. | Deposit date: | 2001-11-20 | Release date: | 2003-07-15 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The X-ray crystal structure of the multidomain endoglucanase Cel9G from Clostridium cellulolyticum complexed with natural and synthetic cello-olligosaccharides J.Bacteriol., 185, 2003
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5KMF
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![BU of 5kmf by Molmil](/molmil-images/mine/5kmf) | Structure of CavAb in complex with nimodipine | Descriptor: | 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, CALCIUM ION, Ion transport protein, ... | Authors: | Tang, L, Gamal EL-Din, T.M, Swanson, T.M, Pryde, D.C, Scheuer, T, Zheng, N, Catterall, W.A. | Deposit date: | 2016-06-26 | Release date: | 2016-08-31 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural basis for inhibition of a voltage-gated Ca(2+) channel by Ca(2+) antagonist drugs. Nature, 537, 2016
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5SWE
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![BU of 5swe by Molmil](/molmil-images/mine/5swe) | Ligand-bound structure of adenine riboswitch aptamer domain converted in crystal from its ligand-free state using ligand mixing serial femtosecond crystallography | Descriptor: | ADENINE, Vibrio vulnificus strain 93U204 chromosome II, adenine riboswitch aptamer domain | Authors: | Stagno, J.R, Wang, Y.-X, Liu, Y, Bhandari, Y.R, Conrad, C.E, Nelson, G, Li, C, Wendel, D.R, White, T.A, Barty, A, Tuckey, R.A, Zatsepin, N.A, Grant, T.D, Fromme, P, Tan, K, Ji, X, Spence, J.C.H. | Deposit date: | 2016-08-08 | Release date: | 2016-11-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structures of riboswitch RNA reaction states by mix-and-inject XFEL serial crystallography. Nature, 541, 2017
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7XL5
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![BU of 7xl5 by Molmil](/molmil-images/mine/7xl5) | Crystal structure of the H42T/A85G/I86A mutant of a nadp-dependent alcohol dehydrogenase | Descriptor: | NADP-dependent isopropanol dehydrogenase | Authors: | Jiang, Y.Y, Qu, G, Li, X, Sun, Z.T, Han, X, Liu, W.D. | Deposit date: | 2022-04-21 | Release date: | 2023-05-31 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (2.604 Å) | Cite: | Engineering the hydrogen transfer pathway of an alcohol dehydrogenase to increase activity by rational enzyme design Mol Catal, 530, 2022
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6V5P
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![BU of 6v5p by Molmil](/molmil-images/mine/6v5p) | EGFR(T790M/V948R) in complex with LN2725 | Descriptor: | 4-[4-(4-fluorophenyl)-2-(3-methoxypropyl)-1H-imidazol-5-yl]-2-phenyl-3H-pyrrolo[2,3-b]pyridine, CHLORIDE ION, Epidermal growth factor receptor | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2019-12-04 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors. J.Med.Chem., 63, 2020
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6R40
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![BU of 6r40 by Molmil](/molmil-images/mine/6r40) | |
5L7V
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![BU of 5l7v by Molmil](/molmil-images/mine/5l7v) | Crystal Structure of BvGH123 with bond transition state analog Galthiazoline. | Descriptor: | (3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol, glycoside hydrolase | Authors: | Roth, C, Petricevic, M, John, A, Goddard-Borger, E.D, Davies, G.J, Williams, S.J. | Deposit date: | 2016-06-03 | Release date: | 2017-03-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural and mechanistic insights into a Bacteroides vulgatus retaining N-acetyl-beta-galactosaminidase that uses neighbouring group participation. Chem. Commun. (Camb.), 52, 2016
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5HJP
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![BU of 5hjp by Molmil](/molmil-images/mine/5hjp) | Identification of LXRbeta selective agonists for the treatment of Alzheimer's Disease | Descriptor: | 2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide, DI(HYDROXYETHYL)ETHER, Oxysterols receptor LXR-beta, ... | Authors: | Parthasarathy, G, Klein, D. | Deposit date: | 2016-01-13 | Release date: | 2016-04-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Identification and in Vivo Evaluation of Liver X Receptor beta-Selective Agonists for the Potential Treatment of Alzheimer's Disease. J.Med.Chem., 59, 2016
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8F09
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![BU of 8f09 by Molmil](/molmil-images/mine/8f09) | Crystal structure of a trimethoprim-resistant dihydrofolate reductase (DHFR) enzyme from an uncultured soil bacterium | Descriptor: | Dihydrofolate reductase, SULFATE ION | Authors: | Stogios, P.J, Evdokimova, D, Borek, D, Di Leo, R, Semper, C, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Biology of Infectious Diseases (CSBID) | Deposit date: | 2022-11-02 | Release date: | 2022-11-16 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Crystal structure of a trimethoprim-resistant dihydrofolate reductase (DHFR) enzyme from an uncultured soil bacterium To Be Published
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6H1Q
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6VB1
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![BU of 6vb1 by Molmil](/molmil-images/mine/6vb1) | HLA-B*15:02 complexed with a synthetic peptide | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, GLYCEROL, ... | Authors: | Schutte, R.J, Li, D, Andring, J, McKenna, R, Ostrov, D.A. | Deposit date: | 2019-12-18 | Release date: | 2020-11-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | HLA-B*15:02 complexed with a synthetic peptide To Be Published
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6VB7
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6R42
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![BU of 6r42 by Molmil](/molmil-images/mine/6r42) | |
8UXN
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![BU of 8uxn by Molmil](/molmil-images/mine/8uxn) | Caulobacter crescentus FljM flagellar filament (symmetrized) | Descriptor: | Flagellin FljM | Authors: | Sanchez, J.C, Montemayor, E.J, Ploscariu, N.T, Parrell, D, Baumgardt, J.K, Yang, J.E, Sibert, B, Cai, K, Wright, E.R. | Deposit date: | 2023-11-09 | Release date: | 2024-06-26 | Method: | ELECTRON MICROSCOPY (2.11 Å) | Cite: | Direct evidence for multi-flagellin filament stabilization via atomic-level architecture of Caulobacter crescentus flagellar filaments To Be Published
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6VB6
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8V47
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8UXJ
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![BU of 8uxj by Molmil](/molmil-images/mine/8uxj) | Caulobacter crescentus FljK flagellar filament (asymmetrical) | Descriptor: | Flagellin FljK | Authors: | Sanchez, J.C, Montemayor, E.J, Ploscariu, N.T, Parrell, D, Baumgardt, J.K, Yang, J.E, Sibert, B, Cai, K, Wright, E.R. | Deposit date: | 2023-11-09 | Release date: | 2024-06-26 | Method: | ELECTRON MICROSCOPY (2.71 Å) | Cite: | Atomic-level architecture of Caulobacter crescentus flagellar filaments provide evidence for multi-flagellin filament stabilization To Be Published
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5HO8
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![BU of 5ho8 by Molmil](/molmil-images/mine/5ho8) | DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, 4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine, SULFATE ION | Authors: | Wucherer-Plietker, M, Esdar, C, Knoechel, T, Hillertz, P, Heinrich, T, Buchstaller, H.P, Greiner, H, Dorsch, D, Calderini, M, Bruge, D, Mueller, T.J.J, Graedler, U. | Deposit date: | 2016-01-19 | Release date: | 2016-06-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of novel 7-azaindoles as PDK1 inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
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5AD3
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![BU of 5ad3 by Molmil](/molmil-images/mine/5ad3) | Bivalent binding to BET bromodomains | Descriptor: | 3-methoxy-N-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine, BROMODOMAIN-CONTAINING PROTEIN 4 | Authors: | Waring, M.J, Chen, H, Rabow, A.A, Walker, G, Bobby, R, Boiko, S, Bradbury, R.H, Callis, R, Dale, I, Daniels, D, Flavell, L, Holdgate, G, Jowitt, T.A, Kikhney, A, McAlister, M, Ogg, D, Patel, J, Petteruti, P, Robb, G.R, Robers, M, Stratton, N, Svergun, D.I, Wang, W, Whittaker, D. | Deposit date: | 2015-08-19 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Potent and Selective Bivalent Inhibitors of Bet Bromodomains Nat.Chem.Biol., 12, 2016
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6BAE
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![BU of 6bae by Molmil](/molmil-images/mine/6bae) | Trastuzumab Fab v3 in complex with CQFDLSTRRLKC | Descriptor: | Immunoglobulin G binding protein A, Protein L, Trastuzumab Fab heavy chain, ... | Authors: | Bzymek, K.P, King, J.D, Williams, J.C. | Deposit date: | 2017-10-12 | Release date: | 2018-09-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Template-Catalyzed, Disulfide Conjugation of Monoclonal Antibodies Using a Natural Amino Acid Tag. Bioconjug. Chem., 29, 2018
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2XV7
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![BU of 2xv7 by Molmil](/molmil-images/mine/2xv7) | Crystal structure of vascular endothelial growth factor D | Descriptor: | VASCULAR ENDOTHELIAL GROWTH FACTOR D, alpha-D-mannopyranose, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Leppanen, V.-M, Jeltsch, M, Anisimov, A, Tvorogov, D, Aho, K, Kalkkinen, N, Toivanen, P, Yla-Herttuala, S, Ballmer-Hofer, K, Alitalo, K. | Deposit date: | 2010-10-23 | Release date: | 2011-01-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural Determinants of Vascular Endothelial Growth Factor-D - Receptor Binding and Specificity. Blood, 117, 2011
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6HMC
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![BU of 6hmc by Molmil](/molmil-images/mine/6hmc) | STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA'; CSNK2A2 gene product) IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR THN27 | Descriptor: | 1,2-ETHANEDIOL, 5-propan-2-yl-4-prop-2-enoxy-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione, Casein kinase II subunit alpha' | Authors: | Niefind, K, Lindenblatt, D, Dimper, V, Jose, J, Le Borgne, M. | Deposit date: | 2018-09-12 | Release date: | 2019-03-27 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.03 Å) | Cite: | Diacritic Binding of an Indenoindole Inhibitor by CK2 alpha Paralogs Explored by a Reliable Path to Atomic Resolution CK2 alpha ' Structures. Acs Omega, 4, 2019
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7AMH
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![BU of 7amh by Molmil](/molmil-images/mine/7amh) | SmBRD3(2), Second Bromodomain of Bromodomain 3 from Schistosoma mansoni in complex with DM-A-33, an iBET726 analogue | Descriptor: | 4-{(2S, 4R)-1-acetyl-4-[(1-benzothiophen-6-yl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl}benzoic acid, Putative bromodomain-containing protein 3, ... | Authors: | McArdle, D, Schiedel, M, McDonough, M.A, Conway, S.J. | Deposit date: | 2020-10-08 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.863 Å) | Cite: | SBM3_2, Second Bromodomain of Bromodomain 3 from Schistosoma mansoni in complex with DM1, an iBET726 analogue To Be Published
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8V45
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![BU of 8v45 by Molmil](/molmil-images/mine/8v45) | CryoEM structure of AriA-Ocr complex | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, AriA antitoxin, Protein Ocr | Authors: | Deep, A, Corbett, K.D. | Deposit date: | 2023-11-28 | Release date: | 2024-06-26 | Last modified: | 2024-08-28 | Method: | ELECTRON MICROSCOPY (3.63 Å) | Cite: | Architecture and activation mechanism of the bacterial PARIS defence system. Nature, 2024
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6EZG
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![BU of 6ezg by Molmil](/molmil-images/mine/6ezg) | Torpedo californica AChE in complex with indolic multi-target directed ligand | Descriptor: | 1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(phenylmethyl)piperidin-4-yl]propan-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | Authors: | Santoni, G, Lalut, J, Karila, D, Lecoutey, C, Davis, A, Nachon, F, Sillman, I, Sussman, J, Weik, M, Maurice, T, Dallemagne, P, Rochais, C. | Deposit date: | 2017-11-15 | Release date: | 2018-11-21 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Novel multitarget-directed ligands targeting acetylcholinesterase and sigma1receptors as lead compounds for treatment of Alzheimer's disease: Synthesis, evaluation, and structural characterization of their complexes with acetylcholinesterase. Eur J Med Chem, 162, 2018
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