4U4L
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![BU of 4u4l by Molmil](/molmil-images/mine/4u4l) | Crystal structure of the metallo-beta-lactamase NDM-1 in complex with a bisthiazolidine inhibitor | Descriptor: | (3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid, Beta-lactamase NDM-1, GLYCEROL, ... | Authors: | Kosmopoulou, M, Hinchliffe, P, Spencer, J. | Deposit date: | 2014-07-23 | Release date: | 2014-08-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of the metallo-beta-lactamase NDM-1 in complex with a bisthiazolidine inhibitor To Be Published
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6VC1
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![BU of 6vc1 by Molmil](/molmil-images/mine/6vc1) | Octreotide oxalate | Descriptor: | OXALATE ION, Octreotide | Authors: | Spiliopoulou, M, Karavassili, F, Triandafillidis, D, Valmas, A, Kosinas, C, Fili, S, Barlos, K, Barlos, K.K, Morin, M, Reinle-Schmitt, M, Gozzo, F, Margiolaki, I. | Deposit date: | 2019-12-20 | Release date: | 2020-12-23 | Last modified: | 2021-05-19 | Method: | POWDER DIFFRACTION | Cite: | New perspectives in macromolecular powder diffraction using single-photon-counting strip detectors: high-resolution structure of the pharmaceutical peptide octreotide. Acta Crystallogr.,Sect.A, 77, 2021
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2IMU
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![BU of 2imu by Molmil](/molmil-images/mine/2imu) | NMR structure of pep46 from the infectious bursal disease virus (IBDV) in dodecylphosphocholin (DPC). | Descriptor: | Structural polyprotein (PP) p1 | Authors: | Galloux, M, Libersou, S, Morellet, N, Bouaziz, S, Ouldali, M, Da Costa, B, Lepault, J, Delmas, B. | Deposit date: | 2006-10-05 | Release date: | 2007-06-05 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Cell entry of a dsRNA virus through pores induced by one of its structural peptides. To be Published
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2WBY
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![BU of 2wby by Molmil](/molmil-images/mine/2wby) | Crystal structure of human insulin-degrading enzyme in complex with insulin | Descriptor: | INSULIN A CHAIN, INSULIN B CHAIN, INSULIN-DEGRADING ENZYME, ... | Authors: | Manolopoulou, M, Guo, Q, Malito, E, Schilling, A.B, Tang, W.J. | Deposit date: | 2009-03-06 | Release date: | 2009-03-24 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Molecular Basis of Catalytic Chamber-Assisted Unfolding and Cleavage of Human Insulin by Human Insulin Degrading Enzyme. J.Biol.Chem., 284, 2009
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2WC0
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![BU of 2wc0 by Molmil](/molmil-images/mine/2wc0) | crystal structure of human insulin degrading enzyme in complex with iodinated insulin | Descriptor: | 1,4-DIETHYLENE DIOXIDE, INSULIN A CHAIN, INSULIN B CHAIN, ... | Authors: | Manolopoulou, M, Guo, Q, Malito, E, Schilling, A.B, Tang, W.J. | Deposit date: | 2009-03-06 | Release date: | 2009-03-24 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Molecular Basis of Catalytic Chamber-Assisted Unfolding and Cleavage of Human Insulin by Human Insulin Degrading Enzyme. J.Biol.Chem., 284, 2009
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2XNE
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![BU of 2xne by Molmil](/molmil-images/mine/2xne) | Structure of Aurora-A bound to an imidazopyrazine inhibitor | Descriptor: | 3-chloro-N-(4-morpholin-4-ylphenyl)-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-amine, SERINE/THREONINE-PROTEIN KINASE 6 | Authors: | Kosmopoulou, M, Bayliss, R. | Deposit date: | 2010-08-02 | Release date: | 2010-09-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-based design of imidazo[1,2-a]pyrazine derivatives as selective inhibitors of Aurora-A kinase in cells. Bioorg. Med. Chem. Lett., 20, 2010
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2XNG
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![BU of 2xng by Molmil](/molmil-images/mine/2xng) | Structure of Aurora-A bound to a selective imidazopyrazine inhibitor | Descriptor: | N-(3-{3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzyl)methanesulfonamide, SERINE/THREONINE-PROTEIN KINASE 6 | Authors: | Kosmopoulou, M, Bayliss, R. | Deposit date: | 2010-08-02 | Release date: | 2010-09-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.605 Å) | Cite: | Structure-based design of imidazo[1,2-a]pyrazine derivatives as selective inhibitors of Aurora-A kinase in cells. Bioorg. Med. Chem. Lett., 20, 2010
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2X6D
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![BU of 2x6d by Molmil](/molmil-images/mine/2x6d) | Aurora-A bound to an inhibitor | Descriptor: | 6-BROMO-7-[4-(4-CHLOROBENZYL)PIPERAZIN-1-YL]-2-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]-3H-IMIDAZO[4,5-B]PYRIDINE, SERINE/THREONINE-PROTEIN KINASE 6, SULFATE ION | Authors: | Kosmopoulou, M, Bayliss, R. | Deposit date: | 2010-02-17 | Release date: | 2010-07-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.796 Å) | Cite: | Imidazo[4,5-b]pyridine derivatives as inhibitors of Aurora kinases: lead optimization studies toward the identification of an orally bioavailable preclinical development candidate. J. Med. Chem., 53, 2010
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2X6E
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![BU of 2x6e by Molmil](/molmil-images/mine/2x6e) | Aurora-A bound to an inhibitor | Descriptor: | 6-BROMO-7-{4-[(5-METHYLISOXAZOL-3-YL)METHYL]PIPERAZIN-1-YL}-2-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-IMIDAZO[4,5-B]PYRIDINE, SERINE/THREONINE-PROTEIN KINASE 6 | Authors: | Kosmopoulou, M, Bayliss, R. | Deposit date: | 2010-02-17 | Release date: | 2010-07-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | Imidazo[4,5-b]pyridine derivatives as inhibitors of Aurora kinases: lead optimization studies toward the identification of an orally bioavailable preclinical development candidate. J. Med. Chem., 53, 2010
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4B0G
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![BU of 4b0g by Molmil](/molmil-images/mine/4b0g) | Complex of Aurora-A bound to an Imidazopyridine-based inhibitor | Descriptor: | 6-bromo-2-(1-methyl-1H-imidazol-5-yl)-7-{4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl}-1H-imidazo[4,5-b]pyridine, AURORA KINASE A, SULFATE ION | Authors: | Kosmopoulou, M, Bayliss, R. | Deposit date: | 2012-07-02 | Release date: | 2013-03-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Optimization of Imidazo[4,5-B]Pyridine-Based Kinase Inhibitors: Identification of a Dual Flt3/Aurora Kinase Inhibitor as an Orally Bioavailable Preclinical Development Candidate for the Treatment of Acute Myeloid Leukemia. J.Med.Chem., 55, 2012
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5EWA
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![BU of 5ewa by Molmil](/molmil-images/mine/5ewa) | Crystal structure of the metallo-beta-lactamase IMP-1 in complex with the bisthiazolidine inhibitor L-VC26 | Descriptor: | (3~{R},5~{R},7~{a}~{S})-2,2-dimethyl-5-(sulfanylmethyl)-3,5,7,7~{a}-tetrahydro-[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase IMP-1, ... | Authors: | Kosmopoulou, M, Hinchliffe, P, Spencer, J. | Deposit date: | 2015-11-20 | Release date: | 2016-06-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Cross-class metallo-beta-lactamase inhibition by bisthiazolidines reveals multiple binding modes. Proc.Natl.Acad.Sci.USA, 113, 2016
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2WTW
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![BU of 2wtw by Molmil](/molmil-images/mine/2wtw) | Aurora-A Inhibitor Structure (2nd crystal form) | Descriptor: | 4-{[9-CHLORO-7-(2,6-DIFLUOROPHENYL)-5H-PYRIMIDO[5,4-D][2]BENZAZEPIN-2-YL]AMINO}BENZOIC ACID, SERINE/THREONINE-PROTEIN KINASE 6 AURORA/IPL1-RELATED KINASE 1, BREAST TUMOR-AMPLIFIED KINASE, ... | Authors: | Kosmopoulou, M, Bayliss, R. | Deposit date: | 2009-09-24 | Release date: | 2010-01-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.302 Å) | Cite: | Crystal Structure of an Aurora-A Mutant that Mimics Aurora-B Bound to Mln8054: Insights Into Selectivity and Drug Design. Biochem.J., 427, 2010
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2WTV
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![BU of 2wtv by Molmil](/molmil-images/mine/2wtv) | Aurora-A Inhibitor Structure | Descriptor: | 1,2-ETHANEDIOL, 4-{[9-CHLORO-7-(2,6-DIFLUOROPHENYL)-5H-PYRIMIDO[5,4-D][2]BENZAZEPIN-2-YL]AMINO}BENZOIC ACID, ACETATE ION, ... | Authors: | Kosmopoulou, M, Bayliss, R. | Deposit date: | 2009-09-22 | Release date: | 2010-01-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal Structure of an Aurora-A Mutant that Mimics Aurora-B Bound to Mln8054: Insights Into Selectivity and Drug Design. Biochem.J., 427, 2010
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2A91
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![BU of 2a91 by Molmil](/molmil-images/mine/2a91) | Crystal structure of ErbB2 domains 1-3 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Receptor tyrosine-protein kinase erbB-2 | Authors: | Garrett, T.P.J, McKern, N.M, Lou, M, Elleman, T.C, Adams, T.E, Lovrecz, G.O, Kofler, M, Jorissen, R.N, Nice, E.C, Burgess, A.W. | Deposit date: | 2005-07-11 | Release date: | 2005-07-26 | Last modified: | 2022-12-21 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The Crystal Structure of a Truncated ErbB2 Ectodomain Reveals an Active Conformation, Poised to Interact with Other ErbB Receptors Mol.Cell, 11, 2003
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1IGR
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![BU of 1igr by Molmil](/molmil-images/mine/1igr) | Type 1 Insulin-like growth factor receptor (DOMAINS 1-3) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, INSULIN-LIKE GROWTH FACTOR RECEPTOR 1, ... | Authors: | Garrett, T.P.J, Mckern, N.M, Lou, M, Frenkel, M.J, Bentley, J.D, Lovrecz, G.O, Elleman, T.C, Cosgrove, L.J, Ward, C.W. | Deposit date: | 1998-09-28 | Release date: | 1999-09-27 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structure of the first three domains of the type-1 insulin-like growth factor receptor. Nature, 394, 1998
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1MOX
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![BU of 1mox by Molmil](/molmil-images/mine/1mox) | Crystal Structure of Human Epidermal Growth Factor Receptor (residues 1-501) in complex with TGF-alpha | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Garrett, T.P.J, McKern, N.M, Lou, M, Elleman, T.C, Adams, T.E, Lovrecz, G.O, Zhu, H.-J, Walker, F, Frenkel, M.J, Hoyne, P.A, Jorissen, R.N, Nice, E.C, Burgess, A.W, Ward, C.W. | Deposit date: | 2002-09-10 | Release date: | 2003-09-10 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal Structure of a Truncated Epidermal Growth Factor Receptor Extracellular Domain Bound to Transforming Growth Factor alpha Cell(Cambridge,Mass.), 110, 2002
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4WD6
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![BU of 4wd6 by Molmil](/molmil-images/mine/4wd6) | |
7QAC
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![BU of 7qac by Molmil](/molmil-images/mine/7qac) | The T2 structure of polycrystalline cubic human insulin | Descriptor: | Insulin A chain, Insulin B chain | Authors: | Karavassili, F, Triandafillidis, D.P, Valmas, A, Spiliopoulou, M, Fili, S, Kontou, P, Bowler, M.W, Von Dreele, R.B, Fitch, A, Margiolaki, I. | Deposit date: | 2021-11-16 | Release date: | 2023-06-21 | Last modified: | 2024-02-07 | Method: | POWDER DIFFRACTION (2.29 Å) | Cite: | The T 2 structure of polycrystalline cubic human insulin. Acta Crystallogr D Struct Biol, 79, 2023
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4UCE
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![BU of 4uce by Molmil](/molmil-images/mine/4uce) | N-terminal globular domain of the RSV Nucleoprotein in complex with the Nucleoprotein Phosphoprotein interaction inhibitor M72 | Descriptor: | 1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylic acid, NUCLEOPROTEIN, SULFATE ION | Authors: | Ouizougun-Oubari, M, Pereira, N, Tarus, B, Galloux, M, Tortorici, M.-A, Hoos, S, Baron, B, England, P, Bontems, F, Rey, F.A, Eleouet, J.-F, Sizun, C, Slama-Schwok, A, Duquerroy, S. | Deposit date: | 2014-12-03 | Release date: | 2015-08-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | A Druggable Pocket at the Nucleocapsid/Phosphoprotein Interaction Site of the Human Respiratory Syncytial Virus. J.Virol., 89, 2015
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4UCC
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![BU of 4ucc by Molmil](/molmil-images/mine/4ucc) | N-terminal globular domain of the RSV Nucleoprotein in complex with the Nucleoprotein Phosphoprotein interaction inhibitor M76 | Descriptor: | 1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid, NUCLEOPROTEIN | Authors: | Ouizougun-Oubari, M, Pereira, N, Tarus, B, Galloux, M, Tortorici, M.-A, Hoos, S, Baron, B, England, P, Bontems, F, Rey, F.A, Eleouet, J.-F, Sizun, C, Slama-Schwok, A, Duquerroy, S. | Deposit date: | 2014-12-03 | Release date: | 2015-08-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | A Druggable Pocket at the Nucleocapsid/Phosphoprotein Interaction Site of the Human Respiratory Syncytial Virus. J.Virol., 89, 2015
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4UC6
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![BU of 4uc6 by Molmil](/molmil-images/mine/4uc6) | N-terminal globular domain of the RSV Nucleoprotein | Descriptor: | NUCLEOPROTEIN, SULFATE ION | Authors: | Ouizougun-Oubari, M, Pereira, N, Tarus, B, Galloux, M, Tortorici, M.-A, Hoos, S, Baron, B, England, P, Bontems, F, Rey, F.A, Eleouet, J.-F, Sizun, C, Slama-Schwok, A, Duquerroy, S. | Deposit date: | 2014-12-03 | Release date: | 2015-08-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A Druggable Pocket at the Nucleocapsid/Phosphoprotein Interaction Site of the Human Respiratory Syncytial Virus. J.Virol., 89, 2015
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4UC7
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![BU of 4uc7 by Molmil](/molmil-images/mine/4uc7) | N-terminal globular domain of the RSV Nucleoprotein | Descriptor: | NUCLEOPROTEIN, SULFATE ION | Authors: | Ouizougun-Oubari, M, Pereira, N, Tarus, B, Galloux, M, Tortorici, M.-A, Hoos, S, Baron, B, England, P, Bontems, F, Rey, F.A, Eleouet, J.-F, Sizun, C, Slama-Schwok, A, Duquerroy, S. | Deposit date: | 2014-12-03 | Release date: | 2015-08-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | A Druggable Pocket at the Nucleocapsid/Phosphoprotein Interaction Site of the Human Respiratory Syncytial Virus. J.Virol., 89, 2015
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4UCB
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![BU of 4ucb by Molmil](/molmil-images/mine/4ucb) | N-terminal globular domain of the RSV Nucleoprotein in complex with C- terminal peptide of the Phosphoprotein | Descriptor: | NUCLEOPROTEIN, PHOSPHOSPROTEIN, SULFATE ION | Authors: | Ouizougun-Oubari, M, Pereira, N, Tarus, B, Galloux, M, Tortorici, M.-A, Hoos, S, Baron, B, England, P, Bontems, F, Rey, F.A, Eleouet, J.-F, Sizun, C, Slama-Schwok, A, Duquerroy, S. | Deposit date: | 2014-12-03 | Release date: | 2015-08-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | A Druggable Pocket at the Nucleocapsid/Phosphoprotein Interaction Site of the Human Respiratory Syncytial Virus. J.Virol., 89, 2015
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4UCD
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![BU of 4ucd by Molmil](/molmil-images/mine/4ucd) | N-terminal globular domain of the RSV Nucleoprotein in complex with the Nucleoprotein Phosphoprotein interaction inhibitor M81 | Descriptor: | 1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid, NUCLEOPROTEIN, SULFATE ION | Authors: | Ouizougun-Oubari, M, Pereira, N, Tarus, B, Galloux, M, Tortorici, M.-A, Hoos, S, Baron, B, England, P, Bontems, F, Rey, F.A, Eleouet, J.-F, Sizun, C, Slama-Schwok, A, Duquerroy, S. | Deposit date: | 2014-12-03 | Release date: | 2015-08-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | A Druggable Pocket at the Nucleocapsid/Phosphoprotein Interaction Site of the Human Respiratory Syncytial Virus. J.Virol., 89, 2015
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4UC9
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![BU of 4uc9 by Molmil](/molmil-images/mine/4uc9) | N-terminal globular domain of the RSV Nucleoprotein in complex with C- terminal dipeptide of the Phosphoprotein | Descriptor: | ASPARTIC ACID, NUCLEOPROTEIN, PHENYLALANINE, ... | Authors: | Ouizougun-Oubari, M, Pereira, N, Tarus, B, Galloux, M, Tortorici, M.-A, Hoos, S, Baron, B, England, P, Bontems, F, Rey, F.A, Eleouet, J.-F, Sizun, C, Slama-Schwok, A, Duquerroy, S. | Deposit date: | 2014-12-03 | Release date: | 2015-08-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A Druggable Pocket at the Nucleocapsid/Phosphoprotein Interaction Site of the Human Respiratory Syncytial Virus. J.Virol., 89, 2015
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