3HAU
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3TN8
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![BU of 3tn8 by Molmil](/molmil-images/mine/3tn8) | CDK9/cyclin T in complex with CAN508 | Descriptor: | 4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL, Cyclin-T1, Cyclin-dependent kinase 9, ... | Authors: | Baumli, S, Hole, A.J, Endicott, J.E. | Deposit date: | 2011-09-01 | Release date: | 2012-02-15 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | The CDK9 C-helix Exhibits Conformational Plasticity That May Explain the Selectivity of CAN508. Acs Chem.Biol., 7, 2012
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3UA1
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3TP0
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![BU of 3tp0 by Molmil](/molmil-images/mine/3tp0) | Structural activation of the transcriptional repressor EthR from M. tuberculosis by single amino-acid change mimicking natural and synthetic ligands | Descriptor: | 3-oxo-3-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propanenitrile, HTH-type transcriptional regulator EthR | Authors: | Carette, X, Blondiaux, N, Willery, E, Hoos, S, Lecat-Guillet, N, Lens, Z, Wohlkonig, A, Wintjens, R, Soror, S, Fr nois, F, Diri, B, Villeret, V, England, P, Lippens, G, Deprez, B, Locht, C, Willand, N, Baulard, A. | Deposit date: | 2011-09-07 | Release date: | 2011-12-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural activation of the transcriptional repressor EthR from Mycobacterium tuberculosis by single amino acid change mimicking natural and synthetic ligands. Nucleic Acids Res., 40, 2011
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2XB7
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![BU of 2xb7 by Molmil](/molmil-images/mine/2xb7) | Structure of Human Anaplastic Lymphoma Kinase in complex with NVP- TAE684 | Descriptor: | 5-CHLORO-N-[2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL)PIPERIDIN-1-YL]PHENYL]-N'-(2-PROPAN-2-YLSULFONYLPHENYL)PYRIMIDINE-2,4-DIAMINE, ALK TYROSINE KINASE RECEPTOR | Authors: | Bossi, R.T, Saccardo, M.B, Ardini, E, Menichincheri, M, Rusconi, L, Magnaghi, P, Orsini, P, Fogliatto, G, Bertrand, J.A. | Deposit date: | 2010-04-08 | Release date: | 2010-07-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal Structures of Anaplastic Lymphoma Kinase in Complex with ATP Competitive Inhibitors. Biochemistry, 49, 2010
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3TKD
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![BU of 3tkd by Molmil](/molmil-images/mine/3tkd) | Crystal structure of the GluA2 ligand-binding domain (S1S2J-L483Y-N754S) in complex with glutamate and cyclothiazide at 1.45 A resolution | Descriptor: | CYCLOTHIAZIDE, GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, ... | Authors: | Krintel, C, Frydenvang, K, Gajhede, M, Kastrup, J.S. | Deposit date: | 2011-08-26 | Release date: | 2011-09-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Thermodynamics and structural analysis of positive allosteric modulation of the ionotropic glutamate receptor GluA2. Biochem.J., 441, 2012
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3FHR
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![BU of 3fhr by Molmil](/molmil-images/mine/3fhr) | High resolution crystal structure of mitogen-activated protein kinase-activated protein kinase 3 (MK3)-inhibitor complex | Descriptor: | 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MAP kinase-activated protein kinase 3 | Authors: | Cheng, R.K.Y, Barker, J, Palan, S, Felicetti, B, Whittaker, M, Hesterkamp, T. | Deposit date: | 2008-12-10 | Release date: | 2009-12-15 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | High-resolution crystal structure of human Mapkap kinase 3 in complex with a high affinity ligand Protein Sci., 19, 2010
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3FFS
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![BU of 3ffs by Molmil](/molmil-images/mine/3ffs) | The Crystal Structure of Cryptosporidium parvum Inosine-5'-Monophosphate Dehydrogenase | Descriptor: | Inosine-5-monophosphate dehydrogenase | Authors: | Riera, T.V, D'Aquino, J.A, Lu, J, Petsko, G.A, Hedstrom, L. | Deposit date: | 2008-12-04 | Release date: | 2009-12-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.19 Å) | Cite: | The structural basis of Cryptosporidium -specific IMP dehydrogenase inhibitor selectivity J.Am.Chem.Soc., 132, 2010
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6IZC
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3F5M
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![BU of 3f5m by Molmil](/molmil-images/mine/3f5m) | Crystal Structure of ATP-Bound Phosphofructokinase from Trypanosoma brucei | Descriptor: | 6-phospho-1-fructokinase (ATP-dependent phosphofructokinase), ADENOSINE-5'-TRIPHOSPHATE, GLYCEROL, ... | Authors: | McNae, I.W, Martinez-Oyanedel, J, Keillor, J.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | Deposit date: | 2008-11-04 | Release date: | 2008-11-25 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | The crystal structure of ATP-bound phosphofructokinase from Trypanosoma brucei reveals conformational transitions different from those of other phosphofructokinases. J.Mol.Biol., 385, 2009
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3F88
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![BU of 3f88 by Molmil](/molmil-images/mine/3f88) | glycogen synthase Kinase 3beta inhibitor complex | Descriptor: | 3-methylbenzonitrile, 5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione, Glycogen synthase kinase-3 beta | Authors: | Mol, C.D, Dougan, D.R. | Deposit date: | 2008-11-11 | Release date: | 2009-03-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Design, synthesis and structure-activity relationships of 1,3,4-oxadiazole derivatives as novel inhibitors of glycogen synthase kinase-3beta. Bioorg.Med.Chem., 17, 2009
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2YJA
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![BU of 2yja by Molmil](/molmil-images/mine/2yja) | Stapled Peptides binding to Estrogen Receptor alpha. | Descriptor: | ESTRADIOL, ESTROGEN RECEPTOR, STAPLED PEPTIDE | Authors: | Phillips, C, Roberts, L.R, Schade, M, Bazin, R, Bent, A, Davies, N.L, Irving, S.L, Moore, R, Pannifer, A.D, Brown, D.G, Pickford, A.R, Scott, A, Xu, B. | Deposit date: | 2011-05-19 | Release date: | 2011-08-03 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Design and Structure of Stapled Peptides Binding to Estrogen Receptors. J.Am.Chem.Soc., 133, 2011
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3TNW
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![BU of 3tnw by Molmil](/molmil-images/mine/3tnw) | Structure of CDK2/cyclin A in complex with CAN508 | Descriptor: | 4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL, Cyclin-A2, Cyclin-dependent kinase 2, ... | Authors: | Baumli, S, Hole, A.J, Endicott, J.A. | Deposit date: | 2011-09-02 | Release date: | 2012-02-15 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The CDK9 C-helix Exhibits Conformational Plasticity That May Explain the Selectivity of CAN508. Acs Chem.Biol., 7, 2012
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3TPJ
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![BU of 3tpj by Molmil](/molmil-images/mine/3tpj) | APO structure of BACE1 | Descriptor: | Beta-secretase 1, CHLORIDE ION, SULFATE ION, ... | Authors: | Xu, Y.C, Li, M.J, Greenblatt, H, Chen, T.T, Silman, I, Sussman, J.L. | Deposit date: | 2011-09-08 | Release date: | 2011-11-23 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations Acta Crystallogr.,Sect.D, 68, 2012
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3FP7
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![BU of 3fp7 by Molmil](/molmil-images/mine/3fp7) | Anionic trypsin variant S195A in complex with bovine pancreatic trypsin inhibitor (BPTI) cleaved at the scissile bond (LYS15-ALA16) determined to the 1.46 A resolution limit | Descriptor: | 1,2-ETHANEDIOL, Anionic trypsin-2, CALCIUM ION, ... | Authors: | Zakharova, E, Horvath, M.P, Goldenberg, D.P. | Deposit date: | 2009-01-04 | Release date: | 2009-02-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Structure of a serine protease poised to resynthesize a peptide bond. Proc.Natl.Acad.Sci.USA, 106, 2009
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2YE3
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2YFX
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![BU of 2yfx by Molmil](/molmil-images/mine/2yfx) | Structure of L1196M Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib | Descriptor: | 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine, TYROSINE-PROTEIN KINASE RECEPTOR | Authors: | McTigue, M, Deng, Y, Liu, W, Brooun, A. | Deposit date: | 2011-04-08 | Release date: | 2011-05-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib. J.Med.Chem., 57, 2014
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2Y8B
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![BU of 2y8b by Molmil](/molmil-images/mine/2y8b) | VIM-7 with Oxidised. Structural and computational investigations of VIM-7: Insights into the substrate specificity of VIM metallo-beta- lactamases | Descriptor: | METALLO-B-LACTAMASE, ZINC ION | Authors: | Saradhi, P, Leiros, H.-K.S, Ahmad, R, Spencer, J, Leiros, I, Walsh, T.R, Sundsfjord, A, Samuelsen, O. | Deposit date: | 2011-02-03 | Release date: | 2011-06-15 | Last modified: | 2011-08-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural and Computational Investigations of Vim- 7: Insights Into the Substrate Specificity of Vim Metallo-Beta-Lactamases J.Mol.Biol., 411, 2011
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6JB1
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![BU of 6jb1 by Molmil](/molmil-images/mine/6jb1) | Structure of pancreatic ATP-sensitive potassium channel bound with repaglinide and ATPgammaS at 3.3A resolution | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, ATP-binding cassette sub-family C member 8 isoform X2, ATP-sensitive inward rectifier potassium channel 11, ... | Authors: | Chen, L, Ding, D, Wang, M, Wu, J.-X, Kang, Y. | Deposit date: | 2019-01-25 | Release date: | 2019-05-22 | Last modified: | 2021-09-29 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | The Structural Basis for the Binding of Repaglinide to the Pancreatic KATPChannel. Cell Rep, 27, 2019
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3H0E
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![BU of 3h0e by Molmil](/molmil-images/mine/3h0e) | 3,4-Dihydropyrimido(1,2-a)indol-10(2H)-ones as Potent Non-Peptidic Inhibitors of Caspase-3 | Descriptor: | (10S)-3,3-dimethyl-8-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl}-2,3,4,10-tetrahydropyrimido[1,2-a]indol-10-ol, Caspase-3 | Authors: | Xu, W. | Deposit date: | 2009-04-09 | Release date: | 2009-11-17 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.997 Å) | Cite: | 3,4-Dihydropyrimido(1,2-a)indol-10(2H)-ones as potent non-peptidic inhibitors of caspase-3 Bioorg.Med.Chem., 17, 2009
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3UPJ
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2YI5
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![BU of 2yi5 by Molmil](/molmil-images/mine/2yi5) | Structural characterization of 5-Aryl-4-(5-substituted-2-4- dihydroxyphenyl)-1,2,3-thiadiazole Hsp90 inhibitors. | Descriptor: | 4-CHLORO-6-[5-(3,4-DIMETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]BENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP 90-ALPHA | Authors: | Roe, S.M, Prodromou, C, Pearl, L.H. | Deposit date: | 2011-05-10 | Release date: | 2012-05-16 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Co-Crystalization and in Vitro Biological Characterization of 5-Aryl-4-(5-Substituted-2-4-Dihydroxyphenyl)-1,2,3-Thiadiazole Hsp90 Inhibitors. Plos One, 7, 2012
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2YI6
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![BU of 2yi6 by Molmil](/molmil-images/mine/2yi6) | Structural characterization of 5-Aryl-4-(5-substituted-2-4- dihydroxyphenyl)-1,2,3-thiadiazole Hsp90 inhibitors. | Descriptor: | 4-[5-(4-ETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]-6-ETHYLBENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION | Authors: | Roe, S.M, Prodromou, C, Pearl, L.H. | Deposit date: | 2011-05-10 | Release date: | 2012-05-16 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Co-Crystalization and in Vitro Biological Characterization of 5-Aryl-4-(5-Substituted-2-4-Dihydroxyphenyl)-1,2,3-Thiadiazole Hsp90 Inhibitors. Plos One, 7, 2012
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3UWL
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![BU of 3uwl by Molmil](/molmil-images/mine/3uwl) | Crystal structure of Enteroccocus faecalis thymidylate synthase (EfTS) in complex with 5-formyl tetrahydrofolate | Descriptor: | 1,2-ETHANEDIOL, N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid, SULFATE ION, ... | Authors: | Pozzi, C, Catalano, A, Cortesi, D, Luciani, R, Ferrari, S, Fritz, T, Costi, M.P, Mangani, S. | Deposit date: | 2011-12-02 | Release date: | 2012-08-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | The structure of Enterococcus faecalis thymidylate synthase provides clues about folate bacterial metabolism. Acta Crystallogr.,Sect.D, 68, 2012
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2YH5
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![BU of 2yh5 by Molmil](/molmil-images/mine/2yh5) | Structure of the C-terminal domain of BamC | Descriptor: | DAPX PROTEIN, PHOSPHATE ION | Authors: | Zeth, K, Albrecht, R. | Deposit date: | 2011-04-27 | Release date: | 2011-05-25 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Structural Basis of Outer Membrane Protein Biogenesis in Bacteria. J.Biol.Chem., 286, 2011
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