6UVY
 
 | | BACE-1 in complex with compound #18 | | Descriptor: | (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide, Beta-secretase 1, GLYCEROL, ... | | Authors: | Hendle, J, Timm, D.E. | | Deposit date: | 2019-11-04 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
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6V5N
 | | EGFR(T790M/V948R) in complex with LN2084 | | Descriptor: | 3-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]propan-1-ol, 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 (2.4 Å) | | Cite: | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors.
J.Med.Chem., 63, 2020
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1P1V
 | | Crystal Structure of FALS-associated human Copper-Zinc Superoxide Dismutase (CuZnSOD) Mutant D125H to 1.4A | | Descriptor: | SULFATE ION, Superoxide dismutase [Cu-Zn], ZINC ION | | Authors: | Elam, J.S, Malek, K, Rodriguez, J.A, Doucette, P.A, Taylor, A.B, Hayward, L.J, Cabelli, D.E, Valentine, J.S, Hart, P.J. | | Deposit date: | 2003-04-14 | | Release date: | 2003-08-26 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An Alternative Mechanism of Bicarbonate-mediated Peroxidation by Copper-Zinc Superoxide Dismutase: RATES ENHANCED VIA PROPOSED ENZYME-ASSOCIATED PEROXYCARBONATE INTERMEDIATE
J.Biol.Chem., 278, 2003
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1P74
 | | CRYSTAL STRUCTURE OF SHIKIMATE DEHYDROGENASE (AROE) FROM HAEMOPHILUS INFLUENZAE | | Descriptor: | Shikimate 5-dehydrogenase | | Authors: | Ye, S, von Delft, F, Brooun, A, Knuth, M.W, Swanson, R.V, McRee, D.E. | | Deposit date: | 2003-04-30 | | Release date: | 2003-08-12 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The crystal structure of shikimate dehydrogenase (AroE) reveals a unique NADPH binding mode
J.Bacteriol., 185, 2003
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6V6K
 | | EGFR(T790M/V948R) in complex with LN2057 | | Descriptor: | CHLORIDE ION, Epidermal growth factor receptor, N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide | | Authors: | Heppner, D.E, Eck, M.J. | | Deposit date: | 2019-12-05 | | Release date: | 2020-04-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors.
J.Med.Chem., 63, 2020
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5AG2
 | | SOD-3 azide complex | | Descriptor: | ACETATE ION, AZIDE ION, MALONATE ION, ... | | Authors: | Hunter, G.J, Trinh, C.H, Bonetta, R, Stewart, E.E, Cabelli, D.E, Hunter, T. | | Deposit date: | 2015-01-27 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | The Structure of the Caenorhabditis Elegans Manganese Superoxide Dismutase Mnsod-3-Azide Complex.
Protein Sci., 24, 2015
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6VH4
 | | Wild type EGFR in complex with LN2380 | | Descriptor: | Epidermal growth factor receptor, N-[3-({4-[4-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide | | Authors: | Heppner, D.E, Eck, M.J. | | Deposit date: | 2020-01-09 | | Release date: | 2020-04-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors.
J.Med.Chem., 63, 2020
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6V66
 | | EGFR(T790M/V948R) in complex with LN2899 | | Descriptor: | 1,2-ETHANEDIOL, 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 (1.79 Å) | | Cite: | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors.
J.Med.Chem., 63, 2020
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1OJD
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4YBI
 | | Crystal structure of BACE with amino thiazine inhibitor LY2811376 | | Descriptor: | (4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, Beta-secretase 1, GLYCEROL | | Authors: | Timm, D.E. | | Deposit date: | 2015-02-18 | | Release date: | 2015-04-01 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Robust central reduction of amyloid-beta in humans with an orally available, non-peptidic beta-secretase inhibitor.
J.Neurosci., 31, 2011
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4MUB
 | | Schistosoma mansoni (Blood Fluke) Sulfotransferase/Oxamniquine Complex | | Descriptor: | ADENOSINE-3'-5'-DIPHOSPHATE, Sulfotransferase, {(2S)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol | | Authors: | Valentim, C.L.L, Cioli, D, Chevalier, F.D, Cao, X, Taylor, A.B, Holloway, S.P, Pica-Mattoccia, L, Guidi, A, Basso, A, Tsai, I.J, Berriman, M, Carvalho-Queiroz, C, Almeida, M, Aguilar, H, Frantz, D.E, Hart, P.J, Anderson, T.J.C, LoVerde, P.T. | | Deposit date: | 2013-09-21 | | Release date: | 2013-12-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Genetic and molecular basis of drug resistance and species-specific drug action in schistosome parasites.
Science, 342, 2013
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1N3L
 | | Crystal structure of a human aminoacyl-tRNA synthetase cytokine | | Descriptor: | GLYCEROL, SULFATE ION, tyrosyl-tRNA synthetase | | Authors: | Yang, X.-L, Skene, R.J, McRee, D.E, Schimmel, P. | | Deposit date: | 2002-10-28 | | Release date: | 2002-11-20 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Crystal structure of a human aminoacyl-tRNA synthetase cytokine
Proc.Natl.Acad.Sci.USA, 99, 2002
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5IH9
 | | MELK in complex with NVS-MELK8A | | Descriptor: | 1-methyl-4-[4-(4-{3-[(piperidin-4-yl)methoxy]pyridin-4-yl}-1H-pyrazol-1-yl)phenyl]piperazine, Maternal embryonic leucine zipper kinase | | Authors: | Sprague, E.R, Puleo, D.E. | | Deposit date: | 2016-02-29 | | Release date: | 2016-06-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.
J.Med.Chem., 59, 2016
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1MZD
 | | crystal structure of human pro-granzyme K | | Descriptor: | pro-granzyme K | | Authors: | Hink-Schauer, C, Estebanez-Perpina, E, Wilharm, E, Fuentes-Prior, P, Klinkert, W, Bode, W, Jenne, D.E. | | Deposit date: | 2002-10-07 | | Release date: | 2003-01-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The 2.2-A Crystal Structure of Human Pro-granzyme K Reveals a Rigid Zymogen with Unusual Features
J.BIOL.CHEM., 277, 2002
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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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6V6L
 | | Co-structure of human glycogen synthase kinase beta with 1-(6-((2-((6-amino-5-nitropyridin-2-yl)amino)ethyl)amino)-2-(2,4-dichlorophenyl)pyridin-3-yl)-4-methylpiperazin-2-one | | Descriptor: | 1-(6-((2-((6-amino-5-nitropyridin-2-yl)amino)ethyl)amino)-2-(2,4-dichlorophenyl)pyridin-3-yl)-4-methylpiperazin-2-one, Glycogen synthase kinase-3 beta, PHOSPHATE ION | | Authors: | Bussiere, D.E, Fang, E, Shu, W. | | Deposit date: | 2019-12-05 | | Release date: | 2020-01-15 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Discovery and optimization of novel pyridines as highly potent and selective glycogen synthase kinase 3 inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
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5IH8
 | | MELK in complex with NVS-MELK1 | | Descriptor: | Maternal embryonic leucine zipper kinase, N-[(pyridin-2-yl)methyl]-4-[4-(pyridin-4-yl)-1H-pyrazol-1-yl]benzamide | | Authors: | Sprague, E.R, Puleo, D.E. | | Deposit date: | 2016-02-29 | | Release date: | 2016-06-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.
J.Med.Chem., 59, 2016
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6VHN
 | | Wild type EGFR in complex with LN2057 | | Descriptor: | Epidermal growth factor receptor, N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide | | Authors: | Heppner, D.E, Eck, M.J. | | Deposit date: | 2020-01-10 | | Release date: | 2020-04-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors.
J.Med.Chem., 63, 2020
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4XB6
 | | Structure of the E. coli C-P lyase core complex | | Descriptor: | Alpha-D-ribose 1-methylphosphonate 5-phosphate C-P lyase, Alpha-D-ribose 1-methylphosphonate 5-triphosphate synthase subunit PhnG, Alpha-D-ribose 1-methylphosphonate 5-triphosphate synthase subunit PhnH, ... | | Authors: | Brodersen, D.E. | | Deposit date: | 2014-12-16 | | Release date: | 2015-08-19 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural insights into the bacterial carbon-phosphorus lyase machinery.
Nature, 525, 2015
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4P2S
 | | Alanine Scanning Mutagenesis Identifies an Asparagine-Arginine-Lysine Triad Essential to Assembly of the Shell of the Pdu Microcompartment | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Putative propanediol utilization protein PduA, ... | | Authors: | Sinha, S, Cheng, S, Sung, Y.W, McNamara, D.E, Sawaya, M.R, Yeates, T.O, Bobik, T.A. | | Deposit date: | 2014-03-03 | | Release date: | 2014-05-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Alanine Scanning Mutagenesis Identifies an Asparagine-Arginine-Lysine Triad Essential to Assembly of the Shell of the Pdu Microcompartment.
J.Mol.Biol., 426, 2014
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1N8C
 | | Solution Structure of a Cis-Opened (10R)-N6-Deoxyadenosine Adduct of (9S,10R)-(9,10)-Epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene in a DNA Duplex | | Descriptor: | (9S,10R)-9-HYDROXY-7,8,9,10-TETRAHYDROBENZO[A]PYRENE, 5'-D(*CP*CP*TP*CP*GP*TP*GP*AP*CP*CP*G)-3', 5'-D(*CP*GP*GP*TP*CP*AP*CP*GP*AP*GP*G)-3' | | Authors: | Volk, D.E, Thiviyanathan, V, Rice, J.S, Luxon, B.A, Shah, J.H, Yagi, H, Sayer, J.M, Yeh, H.J.C, Jerina, D.M, Gorenstein, D.G. | | Deposit date: | 2002-11-20 | | Release date: | 2003-02-14 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution Structure of a Cis-Opened (10R)-N6-Deoxyadenosine Adduct of (9S,10R)-(9,10)-Epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene in a DNA Duplex
Biochemistry, 42, 2003
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5IQQ
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4ZSM
 | | BACE crystal structure with bicyclic aminothiazine fragment | | Descriptor: | (4aS,8aR)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine, Beta-secretase 1, GLYCEROL | | Authors: | Timm, D.E. | | Deposit date: | 2015-05-13 | | Release date: | 2015-06-10 | | Last modified: | 2015-06-17 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Preparation and biological evaluation of conformationally constrained BACE1 inhibitors.
Bioorg.Med.Chem., 23, 2015
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1LIS
 | | THE CRYSTAL STRUCTURE OF A FERTILIZATION PROTEIN | | Descriptor: | LYSIN | | Authors: | Shaw, A, Mcree, D.E, Vacquier, V.D, Stout, C.D. | | Deposit date: | 1993-06-29 | | Release date: | 1993-10-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The crystal structure of lysin, a fertilization protein.
Science, 262, 1993
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1LW6
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