1VIG
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![BU of 1vig by Molmil](/molmil-images/mine/1vig) | NMR STUDY OF VIGILIN, REPEAT 6, 40 STRUCTURES | Descriptor: | VIGILIN | Authors: | Musco, G, Stier, G, Joseph, C, Morelli, M.A.C, Nilges, M, Gibson, T.J, Pastore, A. | Deposit date: | 1995-11-29 | Release date: | 1996-04-03 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Three-dimensional structure and stability of the KH domain: molecular insights into the fragile X syndrome. Cell(Cambridge,Mass.), 85, 1996
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2VTP
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![BU of 2vtp by Molmil](/molmil-images/mine/2vtp) | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | Descriptor: | CELL DIVISION PROTEIN KINASE 2, {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | Deposit date: | 2008-05-15 | Release date: | 2008-08-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. J.Med.Chem., 51, 2008
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1VVC
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2XF0
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![BU of 2xf0 by Molmil](/molmil-images/mine/2xf0) | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | Descriptor: | 1,2-ETHANEDIOL, 3-PHENYL-6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE, SERINE/THREONINE-PROTEIN KINASE CHK1 | Authors: | Matthews, T.P, McHardy, T, Klair, S, Boxall, K, Fisher, M, Cherry, M, Allen, C.E, Addison, G.J, Ellard, J, Aherne, G.W, Westwood, I.M, van Montfort, R, Garrett, M.D, Reader, J.C, Collins, I. | Deposit date: | 2010-05-19 | Release date: | 2010-06-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Design and Evaluation of 3,6-Di(Hetero)Aryl Imidazo[1,2-A]Pyrazines as Inhibitors of Checkpoint and Other Kinases. Bioorg.Med.Chem.Lett., 20, 2010
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2W1C
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![BU of 2w1c by Molmil](/molmil-images/mine/2w1c) | Structure determination of Aurora Kinase in complex with inhibitor | Descriptor: | 4-{[2-(4-{[(4-FLUOROPHENYL)CARBONYL]AMINO}-1H-PYRAZOL-3-YL)-1H-BENZIMIDAZOL-6-YL]METHYL}MORPHOLIN-4-IUM, SERINE/THREONINE-PROTEIN KINASE 6 | Authors: | Howard, S, Berdini, V, Boulstridge, J.A, Carr, M.G, Cross, D.M, Curry, J, Devine, L.A, Early, T.R, Fazal, L, Gill, A.L, Heathcote, M, Maman, S, Matthews, J.E, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Rees, D.C, Reule, M, Tisi, D, Williams, G, Vinkovic, M, Wyatt, P.G. | Deposit date: | 2008-10-17 | Release date: | 2009-01-27 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (3.24 Å) | Cite: | Fragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity. J.Med.Chem., 52, 2009
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1IDA
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1I1Z
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![BU of 1i1z by Molmil](/molmil-images/mine/1i1z) | MUTANT HUMAN LYSOZYME (Q86D) | Descriptor: | LYSOZYME C | Authors: | Kuroki, R. | Deposit date: | 2001-02-05 | Release date: | 2001-02-28 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural and thermodynamic responses of mutations at a Ca2+ binding site engineered into human lysozyme. J.Biol.Chem., 273, 1998
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2BRB
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![BU of 2brb by Molmil](/molmil-images/mine/2brb) | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | Descriptor: | 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Kierstan, P, Potter, A, Robertson, A.G.S, Surgenor, A.E. | Deposit date: | 2005-05-04 | Release date: | 2005-05-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity. J.Med.Chem., 48, 2005
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2BVJ
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![BU of 2bvj by Molmil](/molmil-images/mine/2bvj) | Ligand-free structure of cytochrome P450 PikC (CYP107L1) | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, BETA-MERCAPTOETHANOL, CYTOCHROME P450 MONOOXYGENASE, ... | Authors: | Sherman, D.H, Li, S, Yermalitskaya, L.V, Kim, Y, Smith, J.A, Waterman, M.R, Podust, L.M. | Deposit date: | 2005-06-28 | Release date: | 2006-07-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The Structural Basis for Substrate Anchoring, Active Site Selectivity, and Product Formation by P450 Pikc from Streptomyces Venezuelae. J.Biol.Chem., 281, 2006
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1VSB
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![BU of 1vsb by Molmil](/molmil-images/mine/1vsb) | SUBTILISIN CARLSBERG L-PARA-CHLOROPHENYL-1-ACETAMIDO BORONIC ACID INHIBITOR COMPLEX | Descriptor: | SUBTILISIN CARLSBERG, TYPE VIII | Authors: | Stoll, V.S, Eger, B.T, Hynes, R.C, Martichonok, V, Jones, J.B, Pai, E.F. | Deposit date: | 1997-09-17 | Release date: | 1998-03-18 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Differences in binding modes of enantiomers of 1-acetamido boronic acid based protease inhibitors: crystal structures of gamma-chymotrypsin and subtilisin Carlsberg complexes. Biochemistry, 37, 1998
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2V0D
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![BU of 2v0d by Molmil](/molmil-images/mine/2v0d) | Crystal structure of human CDK2 complexed with a thiazolidinone inhibitor | Descriptor: | 2-IMINO-5-(1-PYRIDIN-2-YL-METH-(E)-YLIDENE)-1,3-THIAZOLIDIN-4-ONE, CELL DIVISION PROTEIN KINASE 2, CHLORIDE ION | Authors: | Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E. | Deposit date: | 2007-05-14 | Release date: | 2007-06-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of a Potent Cdk2 Inhibitor with a Novel Binding Mode, Using Virtual Screening and Initial, Structure-Guided Lead Scoping. Bioorg.Med.Chem.Lett., 17, 2007
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1I20
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![BU of 1i20 by Molmil](/molmil-images/mine/1i20) | MUTANT HUMAN LYSOZYME (A92D) | Descriptor: | LYSOZYME C | Authors: | Kuroki, R. | Deposit date: | 2001-02-05 | Release date: | 2001-02-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural and thermodynamic responses of mutations at a Ca2+ binding site engineered into human lysozyme. J.Biol.Chem., 273, 1998
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1SBW
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![BU of 1sbw by Molmil](/molmil-images/mine/1sbw) | CRYSTAL STRUCTURE OF MUNG BEAN INHIBITOR LYSINE ACTIVE FRAGMENT COMPLEX WITH BOVINE BETA-TRYPSIN AT 1.8A RESOLUTION | Descriptor: | CALCIUM ION, PROTEIN (BETA-TRYPSIN), PROTEIN (MUNG BEAN INHIBITOR LYSIN ACTIVE FRAGMENT), ... | Authors: | Huang, Q, Zhu, Y, Chi, C, Tang, Y. | Deposit date: | 1999-04-29 | Release date: | 1999-05-06 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of mung bean inhibitor lysine active fragment complex with bovine beta-trypsin at 1.8A resolution. J.Biomol.Struct.Dyn., 16, 1999
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2C30
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![BU of 2c30 by Molmil](/molmil-images/mine/2c30) | Crystal Structure Of The Human P21-Activated Kinase 6 | Descriptor: | CHLORIDE ION, PHOSPHATE ION, SERINE/THREONINE-PROTEIN KINASE PAK 6 | Authors: | Filippakopoulos, P, Berridge, G, Bray, J, Burgess, N, Colebrook, S, Das, S, Eswaran, J, Gileadi, O, Papagrigoriou, E, Savitsky, P, Smee, C, Turnbull, A, Sundstrom, M, Arrowsmith, C, Weigelt, J, Edwards, A, von Delft, F, Knapp, S. | Deposit date: | 2005-10-02 | Release date: | 2006-02-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal Structures of the P21-Activated Kinases Pak4, Pak5, and Pak6 Reveal Catalytic Domain Plasticity of Active Group II Paks. Structure, 15, 2007
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3A7J
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![BU of 3a7j by Molmil](/molmil-images/mine/3a7j) | Human MST3 kinase in complex with MnADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MANGANESE (II) ION, Serine/threonine kinase 24 (STE20 homolog, ... | Authors: | Ko, T.P, Jeng, W.Y, Liu, C.I, Lai, M.D, Wang, A.H.J. | Deposit date: | 2009-09-27 | Release date: | 2010-02-02 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structures of human MST3 kinase in complex with adenine, ADP and Mn2+. Acta Crystallogr.,Sect.D, 66, 2010
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2C6I
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![BU of 2c6i by Molmil](/molmil-images/mine/2c6i) | Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor | Descriptor: | 4-{[5-(CYCLOHEXYLMETHOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2 | Authors: | Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E. | Deposit date: | 2005-11-10 | Release date: | 2005-12-07 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Triazolo[1,5-A]Pyrimidines as Novel Cdk2 Inhibitors: Protein Structure-Guided Design and Sar. Bioorg.Med.Chem.Lett., 16, 2006
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3HP5
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![BU of 3hp5 by Molmil](/molmil-images/mine/3hp5) | Crystal Structure of Human p38alpha complexed with a pyrimidopyridazinone compound | Descriptor: | 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one, Mitogen-activated protein kinase 14 | Authors: | Shieh, H.-S, Williams, J.M, Stegeman, R.A, Kurumbail, R.G. | Deposit date: | 2009-06-03 | Release date: | 2009-09-29 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of N-substituted pyridinones as potent and selective inhibitors of p38 kinase. Bioorg.Med.Chem.Lett., 19, 2009
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2BZH
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![BU of 2bzh by Molmil](/molmil-images/mine/2bzh) | CRYSTAL STRUCTURE OF THE HUMAN PIM1 IN COMPLEX WITH A RUTHENIUM ORGANOMETALLIC LIGAND RU1 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, PROTO-ONCOGENE SERINE THREONINE PROTEIN KINASE PIM1, ... | Authors: | Debreczeni, J.E, Bullock, A, Knapp, S, von Delft, F, Sundstrom, M, Arrowsmith, C, Weigelt, J, Edwards, A. | Deposit date: | 2005-08-18 | Release date: | 2005-12-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structure of the Human Pim1 in Complex with Ruthenium Organometallic Ligands To be Published
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2C3J
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![BU of 2c3j by Molmil](/molmil-images/mine/2c3j) | Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification | Descriptor: | DEBROMOHYMENIALDISINE, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFITE ION | Authors: | Foloppe, N, Fisher, L.M, Francis, G, Howes, R, Kierstan, P, Potter, A. | Deposit date: | 2005-10-10 | Release date: | 2005-11-23 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification of a Buried Pocket for Potent and Selective Inhibition of Chk1: Prediction and Verification. Bioorg.Med.Chem., 14, 2006
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1VYF
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![BU of 1vyf by Molmil](/molmil-images/mine/1vyf) | schistosoma mansoni fatty acid binding protein in complex with oleic acid | Descriptor: | 14 KDA FATTY ACID BINDING PROTEIN, OLEIC ACID | Authors: | Angelucci, F, Johnson, K.A, Baiocco, P, Miele, A.E, Bellelli, A. | Deposit date: | 2004-04-29 | Release date: | 2004-09-23 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Schistosoma Mansoni Fatty Acid Binding Protein: Specificity and Functional Control as Revealed by Crystallographic Structure Biochemistry, 43, 2004
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3HRB
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![BU of 3hrb by Molmil](/molmil-images/mine/3hrb) | p38 kinase Crystal structure in complex with small molecule inhibitor | Descriptor: | Mitogen-activated protein kinase 14, [3-amino-2-(2-methylphenyl)-1-oxidopyridin-4-yl](2,4-difluorophenyl)methanone | Authors: | Segarra, V, Lumeras, W, Vidal, B, Leonard, P, Fisher, M, Lamers, M. | Deposit date: | 2009-06-09 | Release date: | 2009-09-01 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Design, synthesis, and structure-activity relationships of aminopyridine N-oxides, a novel scaffold for the potent and selective inhibition of p38 mitogen activated protein kinase J.Med.Chem., 52, 2009
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2BQV
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![BU of 2bqv by Molmil](/molmil-images/mine/2bqv) | HIV-1 protease in complex with inhibitor AHA455 | Descriptor: | 6-AMINO HEXANOIC ACID, HIV-1 PROTEASE | Authors: | Unge, T, Ekegren, J.K, Schenk, H.V, Zreik Safa, M, Wallberg, H, Samuelsson, B, Hallberg, A. | Deposit date: | 2005-04-28 | Release date: | 2005-12-14 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A New Class of HIV-1 Protease Inhibitors Containing a Tertiary Alcohol in the Transition-State Mimicking Scaffold. J.Med.Chem., 48, 2005
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2BVA
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![BU of 2bva by Molmil](/molmil-images/mine/2bva) | Crystal structure of the human P21-activated kinase 4 | Descriptor: | P21-ACTIVATED KINASE 4 | Authors: | Debreczeni, J.E, Bunkoczi, G, Eswaran, J, Filippakopoulos, P, Das, S, Fedorov, O, Sundstrom, M, Arrowsmith, C, Edwards, A, von Delft, F, Knapp, S. | Deposit date: | 2005-06-23 | Release date: | 2005-07-14 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structures of the P21-Activated Kinases Pak4, Pak5, and Pak6 Reveal Catalytic Domain Plasticity of Active Group II Paks. Structure, 15, 2007
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1TON
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3HV6
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![BU of 3hv6 by Molmil](/molmil-images/mine/3hv6) | Human p38 MAP Kinase in Complex with RL39 | Descriptor: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | Deposit date: | 2009-06-15 | Release date: | 2009-11-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Displacement assay for the detection of stabilizers of inactive kinase conformations. J.Med.Chem., 53, 2010
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