7G6Y
 
 | | Crystal Structure of rat Autotaxin in complex with 1-[4-[[7-[(3,4-difluorophenyl)methyl]-9-methyl-8-oxopurin-2-yl]amino]benzoyl]piperidine-4-sulfonamide, i.e. SMILES c1nc(nc2c1N(C(=O)N2C)Cc1ccc(c(c1)F)F)Nc1ccc(cc1)C(=O)N1CCC(CC1)S(=O)(=O)N with IC50=0.00233021 microM | | Descriptor: | 1-[4-({7-[(3,4-difluorophenyl)methyl]-9-methyl-8-oxo-8,9-dihydro-7H-purin-2-yl}amino)benzoyl]piperidine-4-sulfonamide, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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3POE
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4FM7
 | | Crystal Structure of BACE with Compound 14g | | Descriptor: | 4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol, Beta-secretase 1, ZINC ION | | Authors: | Vajdos, F.F, Varghese, A.H. | | Deposit date: | 2012-06-15 | | Release date: | 2012-10-03 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Spirocyclic sulfamides as beta-secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer's disease: utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors.
J.Med.Chem., 55, 2012
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2OAH
 | | Crystal Structure of Human Beta Secretase Complexed with inhibitor | | Descriptor: | Beta-secretase 1, N-[(1S,2S)-2-AMINO-1-(3-THIENYLMETHYL)HEXYL]-2-({[(1S,2S)-2-METHYLCYCLOPROPYL]METHYL}AMINO)-6-[METHYL(METHYLSULFONYL)AMINO]ISONICOTINAMIDE | | Authors: | Munshi, S. | | Deposit date: | 2006-12-15 | | Release date: | 2007-08-14 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery and SAR of isonicotinamide BACE-1 inhibitors that bind beta-secretase in a N-terminal 10s-loop down conformation.
Bioorg.Med.Chem.Lett., 17, 2007
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2OFZ
 | | Ultrahigh Resolution Crystal Structure of RNA Binding Domain of SARS Nucleopcapsid (N Protein) at 1.1 Angstrom Resolution in Monoclinic Form. | | Descriptor: | 1,2-ETHANEDIOL, Nucleocapsid protein | | Authors: | Saikatendu, K, Joseph, J, Subramanian, V, Neuman, B, Buchmeier, M, Stevens, R.C, Kuhn, P. | | Deposit date: | 2007-01-04 | | Release date: | 2007-04-03 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Ribonucleocapsid formation of severe acute respiratory syndrome coronavirus through molecular action of the N-terminal domain of N protein.
J.Virol., 81, 2007
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3V51
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1D7P
 | | Crystal structure of the c2 domain of human factor viii at 1.5 a resolution at 1.5 A | | Descriptor: | COAGULATION FACTOR VIII PRECURSOR, CYSTEINE, GLYCEROL, ... | | Authors: | Pratt, K.P, Shen, B.W, Stoddard, B.L. | | Deposit date: | 1999-10-19 | | Release date: | 1999-12-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure of the C2 domain of human factor VIII at 1.5 A resolution.
Nature, 402, 1999
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2AB9
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4CD0
 | | Structure of L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2- yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propane-1,2-diol | | Descriptor: | (2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A. | | Deposit date: | 2013-10-29 | | Release date: | 2014-01-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
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3UUD
 | | Crystal structure of hERa-LBD (Y537S) in complex with estradiol | | Descriptor: | 1,2-ETHANEDIOL, ESTRADIOL, Estrogen receptor, ... | | Authors: | Delfosse, V, Grimaldi, M, Bourguet, W. | | Deposit date: | 2011-11-28 | | Release date: | 2012-08-22 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural and mechanistic insights into bisphenols action provide guidelines for risk assessment and discovery of bisphenol A substitutes.
Proc.Natl.Acad.Sci.USA, 109, 2012
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5ACO
 | | Cryo-EM structure of PGT128 Fab in complex with BG505 SOSIP.664 Env trimer | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, HIV-1 ENVELOPE GLYCOPROTEIN, ... | | Authors: | Lee, J.H, Ward, A.B. | | Deposit date: | 2015-08-17 | | Release date: | 2015-09-30 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (4.36 Å) | | Cite: | Model Building and Refinement of a Natively Glycosylated HIV-1 Env Protein by High-Resolution Cryoelectron Microscopy.
Structure, 23, 2015
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3PZI
 | | Structure of the hyperthermostable endo-1,4-beta-D-mannanase from Thermotoga petrophila RKU-1 in complex with beta-D-glucose | | Descriptor: | Mannan endo-1,4-beta-mannosidase. Glycosyl Hydrolase family 5, beta-D-glucopyranose | | Authors: | Santos, C.R, Meza, A.N, Paiva, J.H, Silva, J.C, Ruller, R, Prade, R.A, Squina, F.M, Murakami, M.T. | | Deposit date: | 2010-12-14 | | Release date: | 2011-12-28 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural characterization of a novel hyperthermostable endo-1,4-beta-D-mannanase from Thermotoga petrophila RKU-1
To be Published
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4NO4
 | | Crystal Structure of Galectin-1 L11A mutant | | Descriptor: | GLYCEROL, Galectin-1, MAGNESIUM ION, ... | | Authors: | Dessau, M. | | Deposit date: | 2013-11-19 | | Release date: | 2014-12-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.399 Å) | | Cite: | Crystal Structure of Galectin-1 L11A mutant
To be Published
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4GWS
 | | Crystal Structure of AMP complexes of Porcine Liver Fructose-1,6-bisphosphatase with Filled Central Cavity | | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, ADENOSINE MONOPHOSPHATE, Fructose-1,6-bisphosphatase 1, ... | | Authors: | Gao, Y, Honzatko, R.B. | | Deposit date: | 2012-09-03 | | Release date: | 2013-09-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Hydrophobic Central Cavity in Fructose-1,6-bisphosphatase is Essential for the Synergism in AMP/Fructose 2,6-bisphosphate Inhibition
To be Published
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2C8J
 | | CRYSTAL STRUCTURE OF ferrochelatase HemH-1 from Bacillus anthracis, str. Ames | | Descriptor: | FERROCHELATASE 1 | | Authors: | Muller, A, Lebedev, A.A, Moroz, O.V, Blagova, E.V, Levdikov, V.M, Fogg, M.J, Brannigan, J.A, Wilkinson, A.J, Wilson, K.S. | | Deposit date: | 2005-12-05 | | Release date: | 2007-05-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of Ferrochelatase Hemh-1 from Bacillus Anthracis, Str. Ames
To be Published
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3POB
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4GWZ
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2YM5
 | | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | | Descriptor: | (3-{4-[(2S)-2-(AMINOMETHYL)MORPHOLIN-4-YL]-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL}PHENYL)METHANOL, 1,2-ETHANEDIOL, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Reader, J.C, Matthews, T.P, Klair, S, Cheung, K.M.J, Scanlon, J, Proisy, N, Addison, G, Ellard, J, Piton, N, Taylor, S, Cherry, M, Fisher, M, Boxall, K, Burns, S, Walton, M.I, Westwood, I.M, Hayes, A, Eve, P, Valenti, M, Brandon, A.H, Box, G, vanMontfort, R.L.M, Williams, D.H, Aherne, G.W, Raynaud, F.I, Eccles, S.A, Garrett, M.D, Collins, I. | | Deposit date: | 2011-06-06 | | Release date: | 2012-01-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Structure-Guided Evolution of Potent and Selective Chk1 Inhibitors Through Scaffold Morphing.
J.Med.Chem., 54, 2011
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2YM8
 | | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | | Descriptor: | (R)-5-(8-CHLOROISOQUINOLIN-3-YLAMINO)-3-(1-(DIMETHYLAMINO)PROPAN-2-YLOXY)PYRAZINE-2-CARBONITRILE, 1,2-ETHANEDIOL, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Reader, J.C, Matthews, T.P, Klair, S, Cheung, K.M.J, Scanlon, J, Proisy, N, Addison, G, Ellard, J, Piton, N, Taylor, S, Cherry, M, Fisher, M, Boxall, K, Burns, S, Walton, M.I, Westwood, I.M, Hayes, A, Eve, P, Valenti, M, Brandon, A.H, Box, G, vanMontfort, R.L.M, Williams, D.H, Aherne, G.W, Raynaud, F.I, Eccles, S.A, Garrett, M.D, Collins, I. | | Deposit date: | 2011-06-06 | | Release date: | 2012-01-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Structure-Guided Evolution of Potent and Selective Chk1 Inhibitors Through Scaffold Morphing.
J.Med.Chem., 54, 2011
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3Q88
 | | Glucose-6-phosphate isomerase from Francisella tularensis complexed with ribose 1,5-bisphosphate. | | Descriptor: | 1,5-di-O-phosphono-alpha-D-ribofuranose, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Osipiuk, J, Maltseva, N, Hasseman, J, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2011-01-06 | | Release date: | 2011-01-19 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Glucose-6-phosphate isomerase from Francisella tularensis.
To be Published
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3WDT
 | | The apo-form structure of PtLic16A from Paecilomyces thermophila | | Descriptor: | Beta-1,3-1,4-glucanase, SULFATE ION | | Authors: | Cheng, Y.S, Huang, C.H, Chen, C.C, Huang, T.Y, Ko, T.P, Huang, J.W, Wu, T.H, Liu, J.R, Guo, R.T. | | Deposit date: | 2013-06-25 | | Release date: | 2014-07-09 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structural and mutagenetic analyses of a 1,3-1,4-beta-glucanase from Paecilomyces thermophila
Biochim.Biophys.Acta, 1844, 2014
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3CKT
 | | HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (orthorombic space group) | | Descriptor: | (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine, CHLORIDE ION, Protease | | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2008-03-17 | | Release date: | 2009-03-24 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Two Solutions for the Same Problem: Multiple Binding Modes of Pyrrolidine-Based HIV-1 Protease Inhibitors
J.Mol.Biol., 410, 2011
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3MEG
 | | HIV-1 K103N Reverse Transcriptase in Complex with TMC278 | | Descriptor: | 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, SULFATE ION, p51 Reverse transcriptase, ... | | Authors: | Lansdon, E.B. | | Deposit date: | 2010-03-31 | | Release date: | 2010-05-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structures of HIV-1 Reverse Transcriptase with Etravirine (TMC125) and Rilpivirine (TMC278): Implications for Drug Design.
J.Med.Chem., 53, 2010
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4C3D
 | | HRSV M2-1, P422 crystal form | | Descriptor: | CADMIUM ION, MATRIX M2-1 | | Authors: | Tanner, S.J, Ariza, A, Richard, C.A, Wu, W, Trincao, J, Hiscox, J.A, Carroll, M.W, Silman, N.J, Eleouet, J.F, Edwards, T.A, Barr, J.N. | | Deposit date: | 2013-08-22 | | Release date: | 2014-01-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Crystal Structure of the Essential Transcription Antiterminator M2-1 Protein of Human Respiratory Syncytial Virus and Implications of its Phosphorylation.
Proc.Natl.Acad.Sci.USA, 111, 2014
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3QRO
 | | HIV-1 protease (mutant Q7K L33I L63I) in complex with a three-armed pyrrolidine-based inhibitor | | Descriptor: | 4-({(3S,4S)-4-[(3,5-dihydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide, CHLORIDE ION, DITHIANE DIOL, ... | | Authors: | Lindemann, I, Heine, A, Klebe, G. | | Deposit date: | 2011-02-18 | | Release date: | 2012-02-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.616 Å) | | Cite: | Design of a series of novel three-armed pyrrolidine-based inhibitors for HIV-1 protease
To be Published
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