5NGU
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![BU of 5ngu by Molmil](/molmil-images/mine/5ngu) | Human Erk2 with an Erk1/2 inhibitor | Descriptor: | 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-20 | Release date: | 2017-04-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NQE
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![BU of 5nqe by Molmil](/molmil-images/mine/5nqe) | Human PARP14 (ARTD8), catalytic fragment in complex with an N-aryl piperazine inhibitor | Descriptor: | 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxidanylidene-butanoyl]amino]benzamide, Poly [ADP-ribose] polymerase 14 | Authors: | Karlberg, T, Thorsell, A.G, Schuler, H. | Deposit date: | 2017-04-20 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Design and synthesis of potent inhibitors of the mono(ADP-ribosyl)transferase, PARP14. Bioorg. Med. Chem. Lett., 27, 2017
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4BIQ
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![BU of 4biq by Molmil](/molmil-images/mine/4biq) | Homology model of coxsackievirus A7 (CAV7) empty capsid proteins. | Descriptor: | VP1, VP2, VP3 | Authors: | Seitsonen, J.J.T, Shakeel, S, Susi, P, Pandurangan, A.P, Sinkovits, R.S, Hyvonen, H, Laurinmaki, P, Yla-Pelto, J, Topf, M, Hyypia, T, Butcher, S.J. | Deposit date: | 2013-04-12 | Release date: | 2013-10-02 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (6.09 Å) | Cite: | Combined Approaches to Flexible Fitting and Assessment in Virus Capsids Undergoing Conformational Change. J.Struct.Biol., 185, 2014
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5LMK
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![BU of 5lmk by Molmil](/molmil-images/mine/5lmk) | Structure of phopsho-CDK2-cyclin A in complex with an ATP-competitive inhibitor | Descriptor: | 4-[4-[3-bromanyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide, Cyclin-A2, Cyclin-dependent kinase 2, ... | Authors: | Echalier, A. | Deposit date: | 2016-08-01 | Release date: | 2017-01-25 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines. Eur J Med Chem, 126, 2016
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3BL0
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![BU of 3bl0 by Molmil](/molmil-images/mine/3bl0) | Carbonic anhydrase inhibitors. Interaction of 2-N,N-Dimethylamino-1,3,4-thiadiazole-5-methanesulfonamide with twelve mammalian isoforms: kinetic and X-Ray crystallographic studies | Descriptor: | 1-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]methanesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | Authors: | Temperini, C, Supuran, C.T, Blackburn, G.M. | Deposit date: | 2007-12-10 | Release date: | 2008-01-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Carbonic anhydrase inhibitors. Interaction of 2-N,N-dimethylamino-1,3,4-thiadiazole-5-methanesulfonamide with 12 mammalian isoforms: kinetic and X-ray crystallographic studies. Bioorg.Med.Chem.Lett., 18, 2008
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4A0V
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![BU of 4a0v by Molmil](/molmil-images/mine/4a0v) | model refined against the Symmetry-free cryo-EM map of TRiC-AMP-PNP | Descriptor: | T-COMPLEX PROTEIN 1 SUBUNIT BETA | Authors: | Cong, Y, Schroder, G.F, Meyer, A.S, Jakana, J, Ma, B, Dougherty, M.T, Schmid, M.F, Reissmann, S, Levitt, M, Ludtke, S.L, Frydman, J, Chiu, W. | Deposit date: | 2011-09-13 | Release date: | 2012-02-15 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (10.7 Å) | Cite: | Symmetry-Free Cryo-Em Structures of the Chaperonin Tric Along its ATPase-Driven Conformational Cycle. Embo J., 31, 2012
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3HB4
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![BU of 3hb4 by Molmil](/molmil-images/mine/3hb4) | 17beta-hydroxysteroid dehydrogenase type1 complexed with E2B | Descriptor: | 3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide, Estradiol 17-beta-dehydrogenase 1 | Authors: | Mazumdar, M, Fournier, D, Zhu, D.-W, Cadot, C, Poirier, D, Lin, S.-X. | Deposit date: | 2009-05-04 | Release date: | 2009-12-15 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Binary and ternary crystal structure analyses of a novel inhibitor with 17beta-HSD type 1: a lead compound for breast cancer therapy. Biochem.J., 424, 2009
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4ASD
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![BU of 4asd by Molmil](/molmil-images/mine/4asd) | Crystal Structure of VEGFR2 (Juxtamembrane and Kinase Domains) in Complex with SORAFENIB (BAY 43-9006) | Descriptor: | 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE, VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 2 | Authors: | McTigue, M, Deng, Y, Ryan, K, Brooun, A, Diehl, W, Stewart, A. | Deposit date: | 2012-04-30 | Release date: | 2012-09-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Molecular Conformations, Interactions, and Properties Associated with Drug Efficiency and Clinical Performance Among Vegfr Tk Inhibitors. Proc.Natl.Acad.Sci.USA, 109, 2012
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4AX7
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![BU of 4ax7 by Molmil](/molmil-images/mine/4ax7) | Hypocrea jecorina Cel6A D221A mutant soaked with 4-Methylumbelliferyl- beta-D-cellobioside | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-hydroxy-4-methyl-2H-chromen-2-one, EXOGLUCANASE 2, ... | Authors: | Wu, M, Nerinckx, W, Piens, K, Ishida, T, Hansson, H, Stahlberg, J, Sandgren, M. | Deposit date: | 2012-06-11 | Release date: | 2013-01-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Rational Design, Synthesis, Evaluation and Enzyme-Substrate Structures of Improved Fluorogenic Substrates for Family 6 Glycoside Hydrolases. FEBS J., 280, 2013
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1GP6
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![BU of 1gp6 by Molmil](/molmil-images/mine/1gp6) | Anthocyanidin synthase from Arabidopsis thaliana complexed with trans-dihydroquercetin (with 30 min exposure to O2) | Descriptor: | (2S,3S)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3,5,7,3',4'-PENTAHYDROXYFLAVONE, ... | Authors: | Wilmouth, R.C, Turnbull, J.J, Welford, R.W.D, Clifton, I.J, Prescott, A.G, Schofield, C.J. | Deposit date: | 2001-10-30 | Release date: | 2002-02-21 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure and Mechanism of Anthocyanidin Synthase from Arabidopsis Thaliana. Structure, 10, 2002
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3GUG
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3BMQ
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![BU of 3bmq by Molmil](/molmil-images/mine/3bmq) | Structure of Pteridine Reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor (Compound AX5) | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 6-(benzylsulfanyl)pyrimidine-2,4-diamine, ACETATE ION, ... | Authors: | Martini, V.P, Iulek, J, Hunter, W.N. | Deposit date: | 2007-12-13 | Release date: | 2008-12-16 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-based design of pteridine reductase inhibitors targeting african sleeping sickness and the leishmaniases. J.Med.Chem., 53, 2010
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4AU0
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![BU of 4au0 by Molmil](/molmil-images/mine/4au0) | Hypocrea jecorina Cel6A D221A mutant soaked with 6-chloro-4- methylumbelliferyl-beta-cellobioside | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one, EXOGLUCANASE 2, ... | Authors: | Wu, M, Nerinckx, W, Piens, K, Ishida, T, Hansson, H, Stahlberg, J, Sandgren, M. | Deposit date: | 2012-05-11 | Release date: | 2013-01-23 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Rational Design, Synthesis, Evaluation and Enzyme-Substrate Structures of Improved Fluorogenic Substrates for Family 6 Glycoside Hydrolases. FEBS J., 280, 2013
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4AXT
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![BU of 4axt by Molmil](/molmil-images/mine/4axt) | CRYSTAL STRUCTURE OF HEN EGG WHITE LYSOZYME FROM AN AUTO HARVESTED CRYSTAL, Control Experiment | Descriptor: | LYSOZYME C | Authors: | Cipriani, F, Rower, M, Landret, C, Zander, U, Felisaz, F, Marquez, J.A. | Deposit date: | 2012-06-14 | Release date: | 2012-10-24 | Last modified: | 2015-02-04 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Crystal Direct: A New Method for Automated Crystal Harvesting Based on Laser-Induced Photoablation of Thin Films Acta Crystallogr.,Sect.D, 68, 2012
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4AXR
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![BU of 4axr by Molmil](/molmil-images/mine/4axr) | CRYSTAL STRUCTURE OF thaumatin FROM A AUTO-HARVESTED CRYSTAL | Descriptor: | L(+)-TARTARIC ACID, THAUMATIN-1 | Authors: | Cipriani, F, Rower, M, Landret, C, Zander, U, Felisaz, F, Marquez, J.A. | Deposit date: | 2012-06-14 | Release date: | 2012-10-24 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Crystal Direct: A New Method for Automated Crystal Harvesting Based on Laser-Induced Photoablation of Thin Films Acta Crystallogr.,Sect.D, 68, 2012
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5O1W
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3BMC
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![BU of 3bmc by Molmil](/molmil-images/mine/3bmc) | |
5O3X
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![BU of 5o3x by Molmil](/molmil-images/mine/5o3x) | Structural characterization of the fast and promiscuous macrocyclase from plant - apo PCY1 | Descriptor: | CACODYLATE ION, Peptide cyclase 1 | Authors: | Ludewig, H, Czekster, C.M, Bent, A.F, Naismith, J.H. | Deposit date: | 2017-05-25 | Release date: | 2018-02-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Characterization of the Fast and Promiscuous Macrocyclase from Plant PCY1 Enables the Use of Simple Substrates. ACS Chem. Biol., 13, 2018
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5O56
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![BU of 5o56 by Molmil](/molmil-images/mine/5o56) | Glycogen Phosphorylase b in complex with 29b | Descriptor: | (2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(3-naphthalen-2-yl-1~{H}-1,2,4-triazol-5-yl)oxane-3,4-diol, Glycogen phosphorylase, muscle form, ... | Authors: | Solovou, T.G.A, Kyriakis, E, Stravodimos, G.A, Kantsadi, A.L, Chatzileontiadou, D.S, Skamnaki, V.T, Leonidas, D.D. | Deposit date: | 2017-05-31 | Release date: | 2017-09-27 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Nanomolar Inhibitors of Glycogen Phosphorylase Based on beta-d-Glucosaminyl Heterocycles: A Combined Synthetic, Enzyme Kinetic, and Protein Crystallography Study. J. Med. Chem., 60, 2017
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3BZ0
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![BU of 3bz0 by Molmil](/molmil-images/mine/3bz0) | Lactobacillus Casei Thymidylate Synthase Ternary Complex with DUMP and the Phtalimidic Derivative C00 | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione, Thymidylate synthase | Authors: | Leone, R, Cancian, L, Costi, M.P, Ferrari, S, Luciani, R, Mangani, S. | Deposit date: | 2008-01-17 | Release date: | 2009-01-20 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening J.Med.Chem., 54, 2011
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5O36
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![BU of 5o36 by Molmil](/molmil-images/mine/5o36) | Japanese encephalitis virus non-structural protein 1' C-terminal domain | Descriptor: | Japanese encephalitis virus non-structural protein 1' (NS1'),Japanese encephalitis virus non-structural protein 1' (NS1'), N-PROPANOL, SULFATE ION | Authors: | Thanalai, P, Wright, G.S.A, Antonyuk, S.V. | Deposit date: | 2017-05-23 | Release date: | 2018-01-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural Study of the C-Terminal Domain of Nonstructural Protein 1 from Japanese Encephalitis Virus. J. Virol., 92, 2018
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3BNZ
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![BU of 3bnz by Molmil](/molmil-images/mine/3bnz) | Crystal structure of Thymidylate Synthase ternary complex with dUMP and 8A inhibitor | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile, PHOSPHATE ION, ... | Authors: | Leone, R, Cancian, L, Luciani, R, Ferrari, S, Costi, M.P, Mangani, S. | Deposit date: | 2007-12-15 | Release date: | 2008-12-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening J.Med.Chem., 54, 2011
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3BYX
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![BU of 3byx by Molmil](/molmil-images/mine/3byx) | Lactobacillus CASEI Thymidylate Synthase Ternary Complex with DUMP and the Phtalimidic Derivative C00 in Multiple Binding Modes | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione, Thymidylate synthase | Authors: | Leone, R, Mangani, S, Cancian, L, Costi, M.P, Luciani, R, Ferrari, S. | Deposit date: | 2008-01-16 | Release date: | 2009-01-20 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening J.Med.Chem., 54, 2011
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4BDL
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![BU of 4bdl by Molmil](/molmil-images/mine/4bdl) | Crystal structure of the GluK2 K531A LBD dimer in complex with glutamate | Descriptor: | GLUTAMATE RECEPTOR, IONOTROPIC KAINATE 2, GLUTAMIC ACID, ... | Authors: | Nayeem, N, Mayans, O, Green, T. | Deposit date: | 2012-10-05 | Release date: | 2013-04-10 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Correlating Efficacy and Desensitization with Gluk2 Ligand-Binding Domain Movements. Open Biol., 3, 2013
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3C06
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![BU of 3c06 by Molmil](/molmil-images/mine/3c06) | Lactobacillus CASEI Thymidylate Synthase Ternary Complex With DUMP and the Phtalimidic Derivative 14C in Multiple Binding Modes-Mode 1 | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione, Thymidylate synthase | Authors: | Leone, R, Mangani, S, Cancian, L, Costi, M.P, Luciani, R, Ferrari, S. | Deposit date: | 2008-01-18 | Release date: | 2009-01-20 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening J.Med.Chem., 54, 2011
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