3V01
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![BU of 3v01 by Molmil](/molmil-images/mine/3v01) | Discovery of Novel Allosteric MEK Inhibitors Possessing Classical and Non-classical Bidentate Ser212 Interactions. | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | Authors: | Heald, R, Jackson, P, Savy, P, Jones, M, Gancia, E, Burton, B, Newman, R, Boggs, J, Chan, E, Chan, J, Choo, E, Merchant, M, Ultsch, M, Wiesmann, C, Belvin, M, Price, S. | Deposit date: | 2011-12-07 | Release date: | 2012-05-09 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.705 Å) | Cite: | Discovery of Novel Allosteric Mitogen-Activated Protein Kinase Kinase (MEK) 1,2 Inhibitors Possessing Bidentate Ser212 Interactions. J.Med.Chem., 55, 2012
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3I5Z
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1YKX
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![BU of 1ykx by Molmil](/molmil-images/mine/1ykx) | Effect of alcohols on protein hydration | Descriptor: | CHLORIDE ION, ETHANOL, Lysozyme C, ... | Authors: | Deshpande, A, Nimsadkar, S, Mande, S.C. | Deposit date: | 2005-01-18 | Release date: | 2005-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Effect of alcohols on protein hydration: crystallographic analysis of hen egg-white lysozyme in the presence of alcohols. Acta Crystallogr.,Sect.D, 61, 2005
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3UOJ
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![BU of 3uoj by Molmil](/molmil-images/mine/3uoj) | Aurora A in complex with RPM1715 | Descriptor: | 4-({4-[(2-cyanophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Aurora kinase A | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-11-16 | Release date: | 2012-01-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.9003 Å) | Cite: | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
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1YKY
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![BU of 1yky by Molmil](/molmil-images/mine/1yky) | Effect of alcohols on protein hydration | Descriptor: | 1-BUTANOL, CHLORIDE ION, Lysozyme C, ... | Authors: | Deshpande, A, Nimsadkar, S, Mande, S.C. | Deposit date: | 2005-01-18 | Release date: | 2005-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Effect of alcohols on protein hydration: crystallographic analysis of hen egg-white lysozyme in the presence of alcohols. Acta Crystallogr.,Sect.D, 61, 2005
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2CDT
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![BU of 2cdt by Molmil](/molmil-images/mine/2cdt) | alpha-SPECTRIN SH3 DOMAIN A56S MUTANT | Descriptor: | SPECTRIN ALPHA CHAIN | Authors: | Casares, S, Camara-Artigas, A, Vega, M.C, Lopez-Mayorga, O, Conejero-Lara, F. | Deposit date: | 2006-01-27 | Release date: | 2007-02-20 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Cooperative Propagation of Local Stability Changes from Low-Stability and High-Stability Regions in a SH3 Domain. Proteins: Struct., Funct., Bioinf., 67, 2007
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2CEM
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![BU of 2cem by Molmil](/molmil-images/mine/2cem) | P1' Extended HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol in the Transition-State Mimicking Scaffold | Descriptor: | POL PROTEIN, {(1S)-1-[N'-[(2S)-2-HYDROXY-2-((1S,2R)-2-HYDROXY-INDAN-1-YLCARBAMOYL)-3-PHENYL-PROPYL]-N'-[4-(PYRIDINE-2-YL)-BENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-CARBAMIC ACID METHYL ESTER | Authors: | Ginman, N, Ekegren, J.K, Johansson, A, Wallberg, H, Larhed, M, Samuelsson, B, Hallberg, A, Unge, T. | Deposit date: | 2006-02-08 | Release date: | 2007-02-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Microwave-Accelerated Synthesis of P1'-Extended HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol in the Transition-State Mimicking Scaffold. J.Med.Chem., 49, 2006
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1K85
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![BU of 1k85 by Molmil](/molmil-images/mine/1k85) | Solution structure of the fibronectin type III domain from Bacillus circulans WL-12 Chitinase A1. | Descriptor: | CHITINASE A1 | Authors: | Jee, J.G, Ikegami, T, Hashimoto, M, Kawabata, T, Ikeguchi, M, Watanabe, T, Shirakawa, M. | Deposit date: | 2001-10-23 | Release date: | 2002-12-18 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Solution Structure of the Fibronectin Type III Domain
from Bacillus circulans WL-12 Chitinase A1 J.Biol.Chem., 277, 2002
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1YKZ
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![BU of 1ykz by Molmil](/molmil-images/mine/1ykz) | Effect of alcohols on protein hydration | Descriptor: | CHLORIDE ION, Lysozyme C, PENTANAL, ... | Authors: | Deshpande, A, Nimsadkar, S, Mande, S.C. | Deposit date: | 2005-01-18 | Release date: | 2005-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Effect of alcohols on protein hydration: crystallographic analysis of hen egg-white lysozyme in the presence of alcohols. Acta Crystallogr.,Sect.D, 61, 2005
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1K9I
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![BU of 1k9i by Molmil](/molmil-images/mine/1k9i) | Complex of DC-SIGN and GlcNAc2Man3 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose, CALCIUM ION, mDC-SIGN1B type I isoform | Authors: | Feinberg, H, Mitchell, D.A, Drickamer, K, Weis, W.I. | Deposit date: | 2001-10-29 | Release date: | 2001-12-21 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis for selective recognition of oligosaccharides by DC-SIGN and DC-SIGNR. Science, 294, 2001
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1YJB
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![BU of 1yjb by Molmil](/molmil-images/mine/1yjb) | SUBTILISIN BPN' 8397+1 (E.C. 3.4.21.14) (MUTANT WITH MET 50 REPLACED BY PHE, ASN 76 REPLACED BY ASP, GLY 169 REPLACED BY ALA, GLN 206 REPLACED BY CYS, ASN 218 REPLACED BY SER AND LYS 256 REPLACED BY TYR) (M50F, N76D, G169A, Q206C, N218S, AND K256Y) IN 35% DIMETHYLFORMAMIDE | Descriptor: | CALCIUM ION, SUBTILISIN 8397+1 | Authors: | Kidd, R.D, Farber, G.K. | Deposit date: | 1996-01-16 | Release date: | 1996-07-11 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Breaking the low barrier hydrogen bond in a serine protease. Protein Sci., 8, 1999
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2CIB
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![BU of 2cib by Molmil](/molmil-images/mine/2cib) | High throughput screening and x-ray crystallography assisted evaluation of small molecule scaffolds for CYP51 inhibitors | Descriptor: | (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE, CYTOCHROME P450 51, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Podust, L.M, Kim, Y, Yermalitskaya, L.V, Von Kries, J.P, Waterman, M.R. | Deposit date: | 2006-03-17 | Release date: | 2007-07-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Small Molecule Scaffolds for Cyp51 Inhibitors Identified by High Throughput Screening and Defined by X-Ray Crystallography Antimicrob.Agents Chemother., 51, 2007
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1KDM
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![BU of 1kdm by Molmil](/molmil-images/mine/1kdm) | THE CRYSTAL STRUCTURE OF THE HUMAN SEX HORMONE-BINDING GLOBULIN (TETRAGONAL CRYSTAL FORM) | Descriptor: | 5-ALPHA-DIHYDROTESTOSTERONE, CALCIUM ION, sex hormone-binding globulin | Authors: | Grishkovskaya, I, Avvakumov, G.V, Hammond, G.L, Muller, Y.A. | Deposit date: | 2001-11-13 | Release date: | 2002-05-15 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Resolution of a disordered region at the entrance of the human sex hormone-binding globulin steroid-binding site. J.Mol.Biol., 318, 2002
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2VTS
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![BU of 2vts by Molmil](/molmil-images/mine/2vts) | 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: | 5-[(4-AMINOCYCLOHEXYL)AMINO]-7-(PROPAN-2-YLAMINO)PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE, CELL DIVISION PROTEIN KINASE 2 | 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 (1.9 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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1YL0
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![BU of 1yl0 by Molmil](/molmil-images/mine/1yl0) | Effect of alcohols on protein hydration | Descriptor: | CHLORIDE ION, ISOPROPYL ALCOHOL, Lysozyme C, ... | Authors: | Deshpande, A, Nimsadkar, S, Mande, S.C. | Deposit date: | 2005-01-18 | Release date: | 2005-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Effect of alcohols on protein hydration: crystallographic analysis of hen egg-white lysozyme in the presence of alcohols. Acta Crystallogr.,Sect.D, 61, 2005
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2C6M
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![BU of 2c6m by Molmil](/molmil-images/mine/2c6m) | Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor | Descriptor: | 4-{[5-(CYCLOHEXYLOXY)[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 (1.9 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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3UIU
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![BU of 3uiu by Molmil](/molmil-images/mine/3uiu) | Crystal structure of Apo-PKR kinase domain | Descriptor: | Interferon-induced, double-stranded RNA-activated protein kinase | Authors: | Li, F, Li, S, Yang, X, Shen, Y, Zhang, T. | Deposit date: | 2011-11-06 | Release date: | 2012-11-07 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.903 Å) | Cite: | Crystal structure of Apo-PKR kinase domain TO BE PUBLISHED
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2CBZ
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![BU of 2cbz by Molmil](/molmil-images/mine/2cbz) | Structure of the human Multidrug Resistance Protein 1 Nucleotide Binding Domain 1 | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, MULTIDRUG RESISTANCE-ASSOCIATED PROTEIN 1 | Authors: | Ramaen, O, Leulliot, N, Sizun, C, Ulryck, N, Pamlard, O, Lallemand, J.-Y, van Tilbeurgh, H, Jacquet, E. | Deposit date: | 2006-01-10 | Release date: | 2006-05-17 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure of the Human Multidrug Resistance Protein 1 Nucleotide Binding Domain 1 Bound to Mg(2+)/ATP Reveals a Non-Productive Catalytic Site. J.Mol.Biol., 359, 2006
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1YL1
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![BU of 1yl1 by Molmil](/molmil-images/mine/1yl1) | Effect of alcohols on protein hydration | Descriptor: | Lysozyme C, SODIUM ION, TRIFLUOROETHANOL | Authors: | Deshpande, A.A, Nimsadkar, S, Mande, S.C. | Deposit date: | 2005-01-18 | Release date: | 2005-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Effect of alcohols on protein hydration: crystallographic analysis of hen egg-white lysozyme in the presence of alcohols. Acta Crystallogr.,Sect.D, 61, 2005
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1JVV
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2VWI
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![BU of 2vwi by Molmil](/molmil-images/mine/2vwi) | Structure of the OSR1 kinase, a hypertension drug target | Descriptor: | GOLD ION, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Villa, F, Deak, M, Alessi, D.R, vanAalten, D.M.F. | Deposit date: | 2008-06-25 | Release date: | 2008-07-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structure of the Osr1 Kinase, a Hypertension Drug Target. Proteins, 73, 2008
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1JMT
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![BU of 1jmt by Molmil](/molmil-images/mine/1jmt) | X-ray Structure of a Core U2AF65/U2AF35 Heterodimer | Descriptor: | HEXANE-1,6-DIOL, SPLICING FACTOR U2AF 35 KDA SUBUNIT, SPLICING FACTOR U2AF 65 KDA SUBUNIT | Authors: | Kielkopf, C.L, Rodionova, N.A, Green, M.R, Burley, S.K. | Deposit date: | 2001-07-19 | Release date: | 2001-09-19 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A novel peptide recognition mode revealed by the X-ray structure of a core U2AF35/U2AF65 heterodimer. Cell(Cambridge,Mass.), 106, 2001
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1JXB
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2CEJ
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![BU of 2cej by Molmil](/molmil-images/mine/2cej) | P1' Extended HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol in the Transition-State Mimicking Scaffold | Descriptor: | 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE, POL PROTEIN | Authors: | Ginman, N, Ekegren, J.K, Johansson, A, Wallberg, H, Larhed, M, Samuelsson, B, Hallberg, A, Unge, T. | Deposit date: | 2006-02-07 | Release date: | 2007-02-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Microwave-Accelerated Synthesis of P1'-Extended HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol in the Transition-State Mimicking Scaffold J.Med.Chem., 49, 2006
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1JZM
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![BU of 1jzm by Molmil](/molmil-images/mine/1jzm) | Crystal Structure of Scapharca inaequivalvis HbI, I114M Mutant in the Absence of ligand. | Descriptor: | GLOBIN I - ARK SHELL, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Knapp, J.E, Gibson, Q.H, Cushing, L, Royer Jr, W.E. | Deposit date: | 2001-09-16 | Release date: | 2001-12-19 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Restricting the Ligand-Linked Heme Movement in Scapharca Dimeric Hemoglobin Reveals Tight Coupling between Distal and Proximal
Contributions to Cooperativity. Biochemistry, 40, 2001
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