4AI4
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4AK0
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![BU of 4ak0 by Molmil](/molmil-images/mine/4ak0) | Ligand controlled assembly of hexamers, dihexamers, and linear multihexamer structures by an engineered acylated insulin | Descriptor: | INSULIN A CHAIN, INSULIN B CHAIN | Authors: | Steensgaard, D.B, Schluckebier, G, Strauss, H.M, Norrman, M, Thomsen, J.K, Friderichsen, A.V, Havelund, S, Jonassen, I. | Deposit date: | 2012-02-21 | Release date: | 2013-01-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Ligand Controlled Assembly of Hexamers, Dihexamers, and Linear Multihexamer Structures by the Engineered Acylated Insulin Degludec. Biochemistry, 52, 2013
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3W69
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![BU of 3w69 by Molmil](/molmil-images/mine/3w69) | Crystal structure of human mdm2 with a dihydroimidazothiazole inhibitor | Descriptor: | (5R,6S)-2-[((2S,5R)-2-{[(3R)-4-acetyl-3-methylpiperazin-1-yl]carbonyl}-5-ethylpyrrolidin-1-yl)carbonyl]-5,6-bis(4-chlorophenyl)-3-isopropyl-6-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | Authors: | Shimizu, H, Katakura, S, Miyazaki, M, Naito, H, Sugimoto, Y, Kawato, H, Okayama, T, Soga, T. | Deposit date: | 2013-02-12 | Release date: | 2013-06-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Synthesis and evaluation of novel orally active p53-MDM2 interaction inhibitors Bioorg.Med.Chem., 21, 2013
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3WJC
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![BU of 3wjc by Molmil](/molmil-images/mine/3wjc) | Crystal structure of mutant nitrobindin M75L/H76L/Q96C/M148L/H158L covalently linked with [Rh(Cp-Mal)(COD)] (NB4-Rh) from Arabidopsis thaliana | Descriptor: | BARIUM ION, UPF0678 fatty acid-binding protein-like protein At1g79260, [(1,2,5,6-eta)-cyclooctane-1,2,5,6-tetrayl]{(1,2,3,4,5-eta)-1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]cyclopentadienyl}rhodium | Authors: | Mizohata, E, Fukumoto, K, Onoda, A, Bocola, M, Arlt, M, Inoue, T, Schwaneberg, U, Hayashi, T. | Deposit date: | 2013-10-08 | Release date: | 2014-04-09 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A Rhodium Complex-linked Hybrid Biocatalyst: Stereo-controlled Phenylacetylene Polymerization within an Engineered Protein Cavity CHEMCATCHEM, 2014
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3WUD
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![BU of 3wud by Molmil](/molmil-images/mine/3wud) | X-ray crystal structure of Xenopus laevis galectin-Ib | Descriptor: | Galectin, SULFATE ION, beta-D-galactopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Nonaka, Y, Yoshida, H, Kamitori, S, Nakamura, T. | Deposit date: | 2014-04-23 | Release date: | 2015-04-08 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Crystal structure of a Xenopus laevis skin proto-type galectin, close to but distinct from galectin-1. Glycobiology, 25, 2015
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1QRQ
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4AX2
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![BU of 4ax2 by Molmil](/molmil-images/mine/4ax2) | New Type VI-secreted toxins and self-resistance proteins in Serratia marcescens | Descriptor: | 1,2-ETHANEDIOL, IODIDE ION, RAP1B | Authors: | English, G, Trunk, K, Rao, V.A, Srikannathasan, V, Fritsch, M.J, Guo, M, Hunter, W.N, Coulthurst, S.J. | Deposit date: | 2012-06-07 | Release date: | 2012-09-19 | Last modified: | 2013-07-17 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | New Secreted Toxins and Immunity Proteins Encoded within the Type Vi Secretion System Gene Cluster of Serratia Marcescens Mol.Microbiol., 86, 2012
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4B5B
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![BU of 4b5b by Molmil](/molmil-images/mine/4b5b) | Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor | Descriptor: | CHLORIDE ION, GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE, N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N,3-dimethylbenzenesulfonamide | Authors: | Alphey, M.S, Pirrie, L, Torrie, L.S, Gardiner, M, Westwood, N.J, Gray, D, Naismith, J.H. | Deposit date: | 2012-08-03 | Release date: | 2012-10-31 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.055 Å) | Cite: | Allosteric competitive inhibitors of the glucose-1-phosphate thymidylyltransferase (RmlA) from Pseudomonas aeruginosa. ACS Chem. Biol., 8, 2013
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4B6I
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4AST
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4B4G
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![BU of 4b4g by Molmil](/molmil-images/mine/4b4g) | Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE, ... | Authors: | Alphey, M.S, Pirrie, L, Torrie, L.S, Gardiner, M, Westwood, N.J, Gray, D, Naismith, J.H. | Deposit date: | 2012-07-30 | Release date: | 2012-10-31 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Allosteric competitive inhibitors of the glucose-1-phosphate thymidylyltransferase (RmlA) from Pseudomonas aeruginosa. ACS Chem. Biol., 8, 2013
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4ARW
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![BU of 4arw by Molmil](/molmil-images/mine/4arw) | Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE, ... | Authors: | Alphey, M.S, Pirrie, L, Torrie, L.S, Gardiner, M, Westwood, N.J, Gray, D, Naismith, J.H. | Deposit date: | 2012-04-26 | Release date: | 2012-10-31 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.204 Å) | Cite: | Allosteric competitive inhibitors of the glucose-1-phosphate thymidylyltransferase (RmlA) from Pseudomonas aeruginosa. ACS Chem. Biol., 8, 2013
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3WEW
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4B1L
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![BU of 4b1l by Molmil](/molmil-images/mine/4b1l) | CARBOHYDRATE BINDING MODULE CBM66 FROM BACILLUS SUBTILIS | Descriptor: | LEVANASE, SODIUM ION, beta-D-fructofuranose | Authors: | Cuskin, F, Flint, J.E, Morland, C, Basle, A, Henrissat, B, Countinho, P.M, Strazzulli, A, Solzehinkin, A, Davies, G.J, Gilbert, H.J, Gloster, T.M. | Deposit date: | 2012-07-11 | Release date: | 2012-12-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | How Nature Can Exploit Nonspecific Catalytic and Carbohydrate Binding Modules to Create Enzymatic Specificity Proc.Natl.Acad.Sci.USA, 109, 2012
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4B3A
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![BU of 4b3a by Molmil](/molmil-images/mine/4b3a) | Tetracycline repressor class D mutant H100A in complex with tetracycline | Descriptor: | CHLORIDE ION, MAGNESIUM ION, TETRACYCLINE, ... | Authors: | Eltschkner, S, Schindler, S, Palm, G.J, Schneider, J, Hinrichs, W. | Deposit date: | 2012-07-23 | Release date: | 2013-06-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Thermodynamics, cooperativity and stability of the tetracycline repressor (TetR) upon tetracycline binding. Biochim Biophys Acta Proteins Proteom, 1868, 2020
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3WC6
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![BU of 3wc6 by Molmil](/molmil-images/mine/3wc6) | Carboxypeptidase B in complex with 2nd zinc | Descriptor: | ACETATE ION, Carboxypeptidase B, ZINC ION | Authors: | Yoshimoto, N, Itoh, T, Inaba, Y, Yamamoto, K. | Deposit date: | 2013-05-24 | Release date: | 2013-10-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural basis for inhibition of carboxypeptidase B by selenium-containing inhibitor: selenium coordinates to zinc in enzyme. J.Med.Chem., 56, 2013
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4B7V
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![BU of 4b7v by Molmil](/molmil-images/mine/4b7v) | Structure of wild type Pseudomonas aeruginosa FabF (KASII) | Descriptor: | 3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 2, POTASSIUM ION | Authors: | Lecker, L, Baum, B, Zoltner, M, Hunter, W.N. | Deposit date: | 2012-08-22 | Release date: | 2013-09-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Structures of Pseudomonas Aeruginosa Beta-Keto-Acyl-(Acyl-Carrier-Protein) Synthase II (Fabf) and a C164Q Mutant Provide Templates for Antibacterial Drug Discovery and Identify a Buried Potassium Ion and a Ligand-Binding Site that is an Artefact of the Crystal Form Acta Crystallogr.,Sect.F, 71, 2015
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4AWQ
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![BU of 4awq by Molmil](/molmil-images/mine/4awq) | Complex of HSP90 ATPase domain with tropane derived inhibitors | Descriptor: | HEAT SHOCK PROTEIN HSP 90-ALPHA, N-benzyl-6-[(3-endo)-3-{[(3-methoxy-2-methylphenyl)carbonyl]amino}-8-azabicyclo[3.2.1]oct-8-yl]pyridine-3-carboxamide | Authors: | Lougheed, J.C, Stout, T.J. | Deposit date: | 2012-06-05 | Release date: | 2012-08-29 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of Xl888: A Novel Tropane-Derived Small Molecule Inhibitor of Hsp90. Bioorg.Med.Chem.Lett., 22, 2012
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4BBF
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![BU of 4bbf by Molmil](/molmil-images/mine/4bbf) | Aminoalkylpyrimidine Inhibitor Complexes with JAK2 | Descriptor: | (2R)-N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide, TYROSINE-PROTEIN KINASE JAK2 | Authors: | Li, J. | Deposit date: | 2012-09-21 | Release date: | 2012-11-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Sar and in Vivo Evaluation of 4-Aryl-2-Aminoalkylpyrimidines as Potent and Selective Janus Kinase 2 (Jak2) Inhibitors Bioorg.Med.Chem.Lett., 22, 2012
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4BHX
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![BU of 4bhx by Molmil](/molmil-images/mine/4bhx) | Crystal structure of the SCAN domain from human paternally expressed gene 3 protein | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, PATERNALLY-EXPRESSED GENE 3 PROTEIN, ... | Authors: | Rimsa, V, Eadsforth, T.C, Hunter, W.N. | Deposit date: | 2013-04-09 | Release date: | 2013-04-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure of the Scan Domain of Human Paternally Expressed Gene 3 Protein. Plos One, 8, 2013
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4BBX
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![BU of 4bbx by Molmil](/molmil-images/mine/4bbx) | Discovery of a potent, selective and orally active PDE10A inhibitor for the treatment of schizophrenia | Descriptor: | 4-[3-[1-[(2S)-2-methoxypropyl]pyrazol-4-yl]-2-methyl-imidazo[1,2-a]pyrazin-8-yl]morpholine, CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A, ... | Authors: | Bartolome-Nebreda, J.M, Conde-Ceide, S, Delgado, F, Martin, M.L, Martinez-Viturro, C.M, Pastor, J, Tong, H.M, Iturrino, L, Macdonald, G.J, Sanderson, W, Megens, A, Langlois, X, Somers, M, Vanhoof, G. | Deposit date: | 2012-09-28 | Release date: | 2013-10-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of a Potent, Selective and Orally Active Pde10A Inhibitor for the Potential Treatment of Schizophrenia. J.Med.Chem., 57, 2014
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3DBN
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![BU of 3dbn by Molmil](/molmil-images/mine/3dbn) | Crystal structure of the Streptoccocus suis serotype2 D-mannonate dehydratase in complex with its substrate | Descriptor: | D-MANNONIC ACID, MANGANESE (II) ION, Mannonate dehydratase | Authors: | Peng, H, Zhang, Q, Gao, F, Gao, G.F. | Deposit date: | 2008-06-02 | Release date: | 2009-06-23 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal structures of Streptococcus suis mannonate dehydratase (ManD) and its complex with substrate: genetic and biochemical evidence for a catalytic mechanism J.Bacteriol., 191, 2009
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3DD4
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3DGI
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![BU of 3dgi by Molmil](/molmil-images/mine/3dgi) | Crystal structure of F87A/T268A mutant of CYP BM3 | Descriptor: | Bifunctional P-450/NADPH-P450 reductase, DIMETHYL SULFOXIDE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Le Trong, I, Katayama, J.H, Totah, R.A, Stenkamp, R.E, Fox, E.P. | Deposit date: | 2008-06-13 | Release date: | 2009-06-16 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Homolytic versus heterolytic dioxygen bond cleavage in cytochrome P450 BM3. To be Published
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3DHX
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![BU of 3dhx by Molmil](/molmil-images/mine/3dhx) | Crystal structure of isolated C2 domain of the methionine uptake transporter | Descriptor: | IODIDE ION, Methionine import ATP-binding protein metN | Authors: | Johnson, E, Kaiser, J.T, Lee, A.T, Rees, D.C. | Deposit date: | 2008-06-18 | Release date: | 2008-08-05 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The high-affinity E. coli methionine ABC transporter: structure and allosteric regulation. Science, 321, 2008
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