6G7O
 
 | | Crystal structure of human alkaline ceramidase 3 (ACER3) at 2.7 Angstrom resolution | | Descriptor: | (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Alkaline ceramidase 3,Soluble cytochrome b562, CALCIUM ION, ... | | Authors: | Leyrat, C, Vasiliauskaite-Brooks, I, Healey, R.D, Sounier, R, Grison, C, Hoh, F, Basu, S, Granier, S. | | Deposit date: | 2018-04-06 | | Release date: | 2019-01-02 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure of a human intramembrane ceramidase explains enzymatic dysfunction found in leukodystrophy.
Nat Commun, 9, 2018
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6GAC
 | | BACTERIORHODOPSIN, 490 FS STATE, REAL-SPACE REFINED AGAINST 15% EXTRAPOLATED STRUCTURE FACTORS | | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | | Authors: | Nass Kovacs, G, Colletier, J.-P, Gruenbein, M.L, Stensitzki, T, Batyuk, A, Carbajo, S, Doak, R.B, Ehrenberg, D, Foucar, L, Gasper, R, Gorel, A, Hilpert, M, Kloos, M, Koglin, J, Reinstein, J, Roome, C.M, Schlesinger, R, Seaberg, M, Shoeman, R.L, Stricker, M, Boutet, S, Haacke, S, Heberle, J, Domratcheva, T, Schlichting, I. | | Deposit date: | 2018-04-11 | | Release date: | 2019-04-24 | | Last modified: | 2019-07-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Three-dimensional view of ultrafast dynamics in photoexcited bacteriorhodopsin.
Nat Commun, 10, 2019
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6GA5
 | | Bacteriorhodopsin, 3 ps state, REAL-SPACE REFINEMED AGAINST 10% EXTRAPOLATED MAP | | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | | Authors: | Nass Kovacs, G, Colletier, J.-P, Gruenbein, M.L, Stensitzki, T, Batyuk, A, Carbajo, S, Doak, R.B, Ehrenberg, D, Foucar, L, Gasper, R, Gorel, A, Hilpert, M, Kloos, M, Koglin, J, Reinstein, J, Roome, C.M, Schlesinger, R, Seaberg, M, Shoeman, R.L, Stricker, M, Boutet, S, Haacke, S, Heberle, J, Domratcheva, T, Schlichting, I. | | Deposit date: | 2018-04-11 | | Release date: | 2019-04-24 | | Last modified: | 2019-07-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Three-dimensional view of ultrafast dynamics in photoexcited bacteriorhodopsin.
Nat Commun, 10, 2019
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6FME
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6GAF
 | | BACTERIORHODOPSIN, 590 FS STATE, REAL-SPACE REFINED AGAINST 15% EXTRAPOLATED STRUCTURE FACTORS | | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | | Authors: | Nass Kovacs, G, Colletier, J.-P, Gruenbein, M.L, Stensitzki, T, Batyuk, A, Carbajo, S, Doak, R.B, Ehrenberg, D, Foucar, L, Gasper, R, Gorel, A, Hilpert, M, Kloos, M, Koglin, J, Reinstein, J, Roome, C.M, Schlesinger, R, Seaberg, M, Shoeman, R.L, Stricker, M, Boutet, S, Haacke, S, Heberle, J, Domratcheva, T, Schlichting, I. | | Deposit date: | 2018-04-11 | | Release date: | 2019-04-24 | | Last modified: | 2019-07-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Three-dimensional view of ultrafast dynamics in photoexcited bacteriorhodopsin.
Nat Commun, 10, 2019
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5C3J
 | | Crystal structure of Mitochondrial rhodoquinol-fumarate reductase from Ascaris suum with Ubiquinone-1 | | Descriptor: | Cytochrome b-large subunit, FE2/S2 (INORGANIC) CLUSTER, FE3-S4 CLUSTER, ... | | Authors: | Harada, S, Shiba, T, Sato, D, Yamamoto, A, Nagahama, M, Yone, A, Inaoka, D.K, Sakamoto, K, Inoue, M, Honma, T, Kita, K. | | Deposit date: | 2015-06-17 | | Release date: | 2016-06-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural Insights into the Molecular Design of Flutolanil Derivatives Targeted for Fumarate Respiration of Parasite Mitochondria
To Be Published
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5CAL
 | | EGFR kinase domain mutant "TMLR" with compound 24 | | Descriptor: | 2,2-dimethyl-3-[(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)amino]propanamide, Epidermal growth factor receptor | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-06-29 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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2KMB
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4UQH
 | | Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(3,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide. | | Descriptor: | (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(3,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE, ... | | Authors: | Calvet, C.M, Vieira, D.F, Choi, J.Y, Cameron, M.D, Gut, J, Kellar, D, Siqueira-Neto, J.L, McKerrow, J.H, Roush, W.R, Podust, L.M. | | Deposit date: | 2014-06-23 | | Release date: | 2014-08-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | 4-Aminopyridyl-Based Cyp51 Inhibitors as Anti-Trypanosoma Cruzi Drug Leads with Improved Pharmacokinetic Profile and in Vivo Potency.
J.Med.Chem., 57, 2014
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4UQZ
 | | Coevolution of the ATPase ClpV, the TssB-TssC Sheath and the Accessory HsiE Protein Distinguishes Two Type VI Secretion Classes | | Descriptor: | ACETATE ION, HSIB1, HSIE1 | | Authors: | Forster, A, Planamente, S, Manoli, E, Lossi, N.S, Freemont, P.S, Filloux, A. | | Deposit date: | 2014-06-25 | | Release date: | 2014-10-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.599 Å) | | Cite: | Coevolution of the ATPase Clpv, the Sheath Proteins Tssb and Tssc and the Accessory Protein Tagj/Hsie1 Distinguishes Type Vi Secretion Classes.
RNA, 20, 2014
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4V2U
 | | Apo-structure of alpha2,3-sialyltransferase from Pasteurella dagmatis | | Descriptor: | SIALYLTRANSFERASE | | Authors: | Pavkov-Keller, T, Schmoelzer, K, Czabany, T, Luley-Goedl, C, Ribitsch, D, Schwab, H, Nidetzky, B, Gruber, K. | | Deposit date: | 2014-10-15 | | Release date: | 2015-04-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Complete Switch from Alpha2,3- to Alpha2,6-Regioselectivity in Pasteurella Dagmatis Beta-D-Galactoside Sialyltransferase by Active-Site Redesign
Chem.Commun.(Camb.), 51, 2015
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4W93
 | | Human pancreatic alpha-amylase in complex with montbretin A | | Descriptor: | CALCIUM ION, CHLORIDE ION, Montbretin A, ... | | Authors: | Williams, L.K, Caner, S, Brayer, G.D. | | Deposit date: | 2014-08-27 | | Release date: | 2015-07-15 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.352 Å) | | Cite: | The amylase inhibitor montbretin A reveals a new glycosidase inhibition motif.
Nat.Chem.Biol., 11, 2015
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4UT3
 | | X-ray structure of the human PP1 gamma catalytic subunit treated with hydrogen peroxide | | Descriptor: | MANGANESE (II) ION, PHOSPHATE ION, SERINE/THREONINE-PROTEIN PHOSPHATASE PP1-GAMMA CATALYTIC SUBUNIT | | Authors: | Zeh Silva, M, Kopec, J, Fotinou, D, Steiner, R.A. | | Deposit date: | 2014-07-17 | | Release date: | 2015-07-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Targeted Redox Inhibition of Protein Phosphatase 1 by Nox4 Regulates Eif2Alpha-Mediated Stress Signaling.
Embo J., 35, 2016
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4UR8
 | | Crystal structure of keto-deoxy-D-galactarate dehydratase complexed with 2-oxoadipic acid | | Descriptor: | 2-OXOADIPIC ACID, FORMIC ACID, KETO-DEOXY-D-GALACTARATE DEHYDRATASE | | Authors: | Taberman, H, Parkkinen, T, Hakulinen, N, Rouvinen, J. | | Deposit date: | 2014-06-26 | | Release date: | 2014-12-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.097 Å) | | Cite: | Structure and Function of a Decarboxylating Agrobacterium Tumefaciens Keto-Deoxy-D-Galactarate Dehydratase.
Biochemistry, 53, 2014
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4UT2
 | | X-ray structure of the human PP1 gamma catalytic subunit treated with ascorbate | | Descriptor: | MANGANESE (II) ION, PHOSPHATE ION, SERINE/THREONINE-PROTEIN PHOSPHATASE PP1-GAMMA CATALYTIC SUBUNIT | | Authors: | Kopec, J, Zeh Silva, M, Fotinou, C, Steiner, R.A. | | Deposit date: | 2014-07-17 | | Release date: | 2015-07-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Targeted Redox Inhibition of Protein Phosphatase 1 by Nox4 Regulates Eif2Alpha-Mediated Stress Signaling.
Embo J., 35, 2016
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8P4H
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric compound IDEAYA cmpd A | | Descriptor: | 7-chloranyl-4-[(3R)-3-fluoranylpyrrolidin-1-yl]-1-phenyl-quinazolin-2-one, CHLORIDE ION, GLYCEROL, ... | | Authors: | Thomsen, M, Thieulin-Pardo, G, Neumann, L. | | Deposit date: | 2023-05-21 | | Release date: | 2023-08-30 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening.
Bioorg.Med.Chem.Lett., 94, 2023
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8P1T
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor Z237451470 | | Descriptor: | 1,2-ETHANEDIOL, 6-cyclopropyl-~{N}-(1~{H}-indazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide, CHLORIDE ION, ... | | Authors: | Thomsen, M, Thieulin-Pardo, G, Neumann, L. | | Deposit date: | 2023-05-12 | | Release date: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.442 Å) | | Cite: | Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening.
Bioorg.Med.Chem.Lett., 94, 2023
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1ZRN
 | | INTERMEDIATE STRUCTURE OF L-2-HALOACID DEHALOGENASE WITH MONOCHLOROACETATE | | Descriptor: | ACETIC ACID, L-2-HALOACID DEHALOGENASE | | Authors: | Li, Y.-F, Hata, Y, Fujii, T, Hisano, T, Nishihara, M, Kurihara, T, Esaki, N. | | Deposit date: | 1998-03-03 | | Release date: | 1999-03-23 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Crystal structures of reaction intermediates of L-2-haloacid dehalogenase and implications for the reaction mechanism.
J.Biol.Chem., 273, 1998
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4US2
 | | The crystal structure of H-Ras and SOS in complex with ligands | | Descriptor: | 3-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]benzamide, GTPASE HRAS, SON OF SEVENLESS HOMOLOG 1 | | Authors: | Winter, J.J.G, Anderson, M, Blades, K, Brassington, C, Breeze, A.L, Chresta, C, Embrey, K, Fairley, G, Faulder, P, Finlay, M.R.V, Kettle, J.G, Nowak, T, Overman, R, Patel, S.J, Perkins, P, Spadola, L, Tart, J, Tucker, J, Wrigley, G. | | Deposit date: | 2014-07-02 | | Release date: | 2015-03-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation.
J.Med.Chem., 58, 2015
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4UVS
 | | Crystal structure of human tankyrase 2 in complex with 5-amino-3- pentyl-1,2-dihydroisoquinolin-1-one | | Descriptor: | 5-amino-3-pentylisoquinolin-1(2H)-one, SULFATE ION, TANKYRASE-2, ... | | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | | Deposit date: | 2014-08-08 | | Release date: | 2015-07-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones as Potent and Selective Inhibitors in Vitro.
Bioorg.Med.Chem., 23, 2015
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4USP
 | | X-ray structure of the dimeric CCL2 lectin in native form | | Descriptor: | CCL2 LECTIN, CHLORIDE ION, PHOSPHATE ION | | Authors: | Bleuler-Martinez, S, Varrot, A, Schubert, M, Stutz, M, Sieber, R, Hengartner, M, Aebi, M, Kunzler, M. | | Deposit date: | 2014-07-11 | | Release date: | 2015-07-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Dimerization of the fungal defense lectin CCL2 is essential for its toxicity against nematodes.
Glycobiology, 27, 2017
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5XFI
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4UWQ
 | | Crystal structure of the disulfide-linked complex of the thiosulfodyrolase SoxB with the carrier-protein SoxYZ from Thermus thermophilus | | Descriptor: | MANGANESE (II) ION, SOXY PROTEIN, SOXZ, ... | | Authors: | Grabarczyk, D.B, Chappell, P.E, Johnson, S, Stelzl, L.S, Lea, S.M, Berks, B.C. | | Deposit date: | 2014-08-14 | | Release date: | 2015-12-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.28 Å) | | Cite: | Structural Basis for Specificity and Promiscuity in a Carrier Protein/Enzyme System from the Sulfur Cycle
Proc.Natl.Acad.Sci.USA, 112, 2015
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4V0I
 | | Water Network Determines Selectivity for a Series of Pyrimidone Indoline Amide PI3KBeta Inhibitors over PI3K-Delta | | Descriptor: | 2-[2-(2-METHYL-2,3-DIHYDRO-INDOL-1-YL)-2-OXO-ETHYL]-6-MORPHOLIN-4-YL-3H-PYRIMIDIN-4-ONE, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM | | Authors: | Robinson, D, Bertrand, T, Carry, J.C, Halley, F, Karlsson, A, Mathieu, M, Minoux, H, Perrin, M.A, Robert, B, Schio, L, Sherman, W. | | Deposit date: | 2014-09-16 | | Release date: | 2015-09-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Differential Water Thermodynamics Determine Pi3K-Beta/Delta Selectivity for Solvent-Exposed Ligand Modifications.
J.Chem.Inf.Model., 56, 2016
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4V11
 | | Structure of Synaptotagmin-1 with SV2A peptide phosphorylated at Thr84 | | Descriptor: | CALCIUM ION, GLYCEROL, SYNAPTIC VESICLE GLYCOPROTEIN 2A, ... | | Authors: | Zhang, N, Gordon, S.L, Fritsch, M.J, Esoof, N, Campbell, D, Gourlay, R, Velupillai, S, Macartney, T, Peggie, M, vanAalten, D.M.F, Cousin, M.A, Alessi, D.R. | | Deposit date: | 2014-09-22 | | Release date: | 2015-02-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Phosphorylation of Synaptic Vesicle Protein 2A at Thr84 by Casein Kinase 1 Family Kinases Controls the Specific Retrieval of Synaptotagmin-1.
J.Neurosci., 35, 2015
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