5JX1
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5SY4
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5SY9
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5JH1
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![BU of 5jh1 by Molmil](/molmil-images/mine/5jh1) | Crystal structure of the apo form of AKR4C7 from maize | Descriptor: | Aldose reductase, AKR4C7 | Authors: | Giuseppe, P.O, Santos, M.L, Sousa, S.M, Koch, K.E, Yunes, J.A, Aparicio, R, Murakami, M.T. | Deposit date: | 2016-04-20 | Release date: | 2016-11-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | A comparative structural analysis reveals distinctive features of co-factor binding and substrate specificity in plant aldo-keto reductases. Biochem.Biophys.Res.Commun., 474, 2016
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5URC
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![BU of 5urc by Molmil](/molmil-images/mine/5urc) | Design, Synthesis, Functional and Biological Evaluation of Ether and Ester Derivatives of the Antisickling Agent 5-HMF for the Treatment of Sickle Cell Disease | Descriptor: | (5-formylfuran-2-yl)methyl acetate, 5-HYDROXYMETHYL-FURFURAL, CARBON MONOXIDE, ... | Authors: | Pagare, P.P, Safo, R.S, Gazi, A. | Deposit date: | 2017-02-10 | Release date: | 2017-03-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Design, Synthesis, and Biological Evaluation of Ester and Ether Derivatives of Antisickling Agent 5-HMF for the Treatment of Sickle Cell Disease. Mol. Pharm., 14, 2017
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5KZN
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![BU of 5kzn by Molmil](/molmil-images/mine/5kzn) | Metabotropic Glutamate Receptor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, Metabotropic glutamate receptor 2 | Authors: | Chappell, M.D, Li, R, Smith, S.C, Dressman, B.A, Tromiczak, E.G, Tripp, A.E, Blanco, M.-J, Vetman, T, Quimby, S.J, Matt, J, Britton, T, Fivush, A.M, Schkeryantz, J.M, Mayhugh, D, Erickson, J.A, Bures, M, Jaramillo, C, Carpintero, M, de Diego, J.E, Barberis, M, Garcia-Cerrada, S, Soriano, J.F, Antonysamy, S, Atwell, S, MacEwan, I, Condon, B, Bradley, C, Wang, J, Zhang, A, Conners, K, Groshong, C, Wasserman, S.R, Koss, J.W, Witkin, J.M, Li, X, Overshiner, C, Wafford, K.A, Seidel, W, Wang, X.-S, Heinz, B.A, Swanson, S, Catlow, J, Bedwell, D, Monn, J.A, Mitch, C.H, Ornstein, P. | Deposit date: | 2016-07-25 | Release date: | 2016-12-28 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of (1S,2R,3S,4S,5R,6R)-2-Amino-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid Hydrochloride (LY3020371HCl): A Potent, Metabotropic Glutamate 2/3 Receptor Antagonist with Antidepressant-Like Activity. J. Med. Chem., 59, 2016
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5I8M
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![BU of 5i8m by Molmil](/molmil-images/mine/5i8m) | Bicyclic antimibrocial peptides | Descriptor: | 3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid, CALCIUM ION, DLS-LYS-CYS-LYS-LEU-CYS-LEU-LYS-NH2, ... | Authors: | Di Bonaventura, I, Jin, X, Visini, R, Michaud, G, Robadey, M, Koehler, T, van Delden, C, Stocker, A, Darbre, T, Reymond, J.-L. | Deposit date: | 2016-02-19 | Release date: | 2017-08-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Chemical space guided discovery of antimicrobial bridged bicyclic peptides against Pseudomonas aeruginosa and its biofilms. Chem Sci, 8, 2017
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5IAS
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![BU of 5ias by Molmil](/molmil-images/mine/5ias) | Caspase 3 V266Y | Descriptor: | ACE-ASP-GLU-VAL-ASK, Caspase-3, SODIUM ION | Authors: | Maciag, J.J, Mackenzie, S.H, Tucker, M.B, Schipper, J.L, Swartz, P.D, Clark, A.C. | Deposit date: | 2016-02-21 | Release date: | 2016-10-26 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Tunable allosteric library of caspase-3 identifies coupling between conserved water molecules and conformational selection. Proc.Natl.Acad.Sci.USA, 113, 2016
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5JH2
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![BU of 5jh2 by Molmil](/molmil-images/mine/5jh2) | Crystal structure of the holo form of AKR4C7 from maize | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-2'-5'-DIPHOSPHATE, Aldose reductase, ... | Authors: | Giuseppe, P.O, Santos, M.L, Sousa, S.M, Koch, K.E, Yunes, J.A, Aparicio, R, Murakami, M.T. | Deposit date: | 2016-04-20 | Release date: | 2016-11-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | A comparative structural analysis reveals distinctive features of co-factor binding and substrate specificity in plant aldo-keto reductases. Biochem.Biophys.Res.Commun., 474, 2016
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5IAK
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![BU of 5iak by Molmil](/molmil-images/mine/5iak) | Caspase 3 V266S | Descriptor: | ACE-ASP-GLU-VAL-ASK, Caspase-3, SODIUM ION | Authors: | Maciag, J.J, Mackenzie, S.H, Tucker, M.B, Schipper, J.L, Swartz, P.D, Clark, A.C. | Deposit date: | 2016-02-21 | Release date: | 2016-10-26 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Tunable allosteric library of caspase-3 identifies coupling between conserved water molecules and conformational selection. Proc.Natl.Acad.Sci.USA, 113, 2016
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5SV3
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![BU of 5sv3 by Molmil](/molmil-images/mine/5sv3) | RTA1-33/44-198 (RVEC) bound to Single Domain Antibody A3C8 | Descriptor: | Anti-Ricin A-chain Single Domain Antibody (sdAb) A3C8, Ricin, SULFATE ION | Authors: | Compton, J.R, Legler, P.M. | Deposit date: | 2016-08-04 | Release date: | 2016-10-19 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Stability of isolated antibody-antigen complexes as a predictive tool for selecting toxin neutralizing antibodies. MAbs, 9, 2017
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5SY6
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![BU of 5sy6 by Molmil](/molmil-images/mine/5sy6) | Atomic resolution structure of human DJ-1, DTT bound | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Protein deglycase DJ-1 | Authors: | Wilson, M.A, Lin, J. | Deposit date: | 2016-08-10 | Release date: | 2016-12-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Short Carboxylic Acid-Carboxylate Hydrogen Bonds Can Have Fully Localized Protons. Biochemistry, 56, 2017
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5KO3
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5L1N
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![BU of 5l1n by Molmil](/molmil-images/mine/5l1n) | Pyrococcus horikoshii CoA Disulfide Reductase Quadruple Mutant | Descriptor: | COENZYME A, Coenzyme A disulfide reductase, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Sea, K, Chen, B, Crane III, E.J, Sazinsky, M.H. | Deposit date: | 2016-07-29 | Release date: | 2017-08-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | A broader active site inPyrococcus horikoshiiCoA disulfide reductase accommodates larger substrates and reveals evidence of subunit asymmetry. FEBS Open Bio, 8, 2018
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5TIU
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![BU of 5tiu by Molmil](/molmil-images/mine/5tiu) | Crystal structure of SYK kinase domain with inhibitor | Descriptor: | 5-{[(2S)-2-aminopropyl]amino}-3-(1H-indol-2-yl)pyrazine-2-carboxamide, Tyrosine-protein kinase SYK | Authors: | Ellis, J.M, Altman, M.D, Cash, B, Haidle, A.M, Kubiak, R.L, Maddess, M.L, Yan, Y, Northrup, A.B. | Deposit date: | 2016-10-03 | Release date: | 2017-01-11 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Carboxamide Spleen Tyrosine Kinase (Syk) Inhibitors: Leveraging Ground State Interactions To Accelerate Optimization. ACS Med Chem Lett, 7, 2016
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5SV4
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![BU of 5sv4 by Molmil](/molmil-images/mine/5sv4) | Anti-Ricin A-chain Single Domain Antibody A3C8 | Descriptor: | SULFATE ION, Single Domain Antibody A3C8 | Authors: | Compton, J.R, Legler, P.M. | Deposit date: | 2016-08-04 | Release date: | 2016-10-19 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Stability of isolated antibody-antigen complexes as a predictive tool for selecting toxin neutralizing antibodies. MAbs, 9, 2017
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5SYA
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1P7G
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![BU of 1p7g by Molmil](/molmil-images/mine/1p7g) | Crystal structure of superoxide dismutase from Pyrobaculum aerophilum | Descriptor: | ACETATE ION, BETA-MERCAPTOETHANOL, Superoxide dismutase | Authors: | Lee, S, Sawaya, M.R, Eisenberg, D. | Deposit date: | 2003-05-01 | Release date: | 2003-12-02 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure of superoxide dismutase from Pyrobaculum aerophilum presents a challenging case in molecular replacement with multiple molecules, pseudo-symmetry and twinning. Acta Crystallogr.,Sect.D, 59, 2003
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6MNH
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![BU of 6mnh by Molmil](/molmil-images/mine/6mnh) | ULK1 Unc-51 like autophagy activating kinase in complex with inhibitor BTC | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, N-[(2R)-3-methylbutan-2-yl]-1H-benzotriazole-6-carboxamide, ... | Authors: | Hendle, J, Sauder, J.M, Hickey, M.J, Rauch, C.T, Maletic, M, Schwinn, K.D. | Deposit date: | 2018-10-01 | Release date: | 2019-03-27 | Last modified: | 2019-11-13 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Idea2Data: Toward a New Paradigm for Drug Discovery. Acs Med.Chem.Lett., 10, 2019
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8OF2
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![BU of 8of2 by Molmil](/molmil-images/mine/8of2) | Trypanosoma brucei pteridine reductase 1 (TbPTR1) in complex with 2,4,6 triamminopyrimidine (TAP) | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Tassone, G, Landi, G, Mangani, S, Pozzi, C. | Deposit date: | 2023-03-13 | Release date: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | The discovery of aryl-2-nitroethyl triamino pyrimidines as anti-Trypanosoma brucei agents. Eur.J.Med.Chem., 264, 2023
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7KA4
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![BU of 7ka4 by Molmil](/molmil-images/mine/7ka4) | Aldolase, rabbit muscle (beam-tilt refinement x4) | Descriptor: | Fructose-bisphosphate aldolase A | Authors: | Kearns, S.K, Cash, J.N, Cianfrocco, M.A, Li, Y. | Deposit date: | 2020-09-29 | Release date: | 2020-12-02 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | High-resolution cryo-EM using beam-image shift at 200 keV. Iucrj, 7, 2020
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6AMF
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![BU of 6amf by Molmil](/molmil-images/mine/6amf) | Crystal structure of Staphylococcal nuclease variant Delta+PHS V23K/L36E at cryogenic temperature | Descriptor: | CALCIUM ION, THYMIDINE-3',5'-DIPHOSPHATE, Thermonuclease | Authors: | Robinson, A.C, Schlessman, J.L, Garcia-Moreno E, B. | Deposit date: | 2017-08-09 | Release date: | 2017-09-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Dielectric Properties of a Protein Probed by Reversal of a Buried Ion Pair. J Phys Chem B, 122, 2018
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6BAH
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![BU of 6bah by Molmil](/molmil-images/mine/6bah) | Trastuzumab Fab v3 with 5-diphenyl meditope variant | Descriptor: | Immunoglobulin G binding protein A, Protein L, Trastuzumab Fab heavy chain,IGH@ protein, ... | Authors: | Bzymek, K.P, King, J.D, Williams, J.C. | Deposit date: | 2017-10-12 | Release date: | 2018-09-05 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Template-Catalyzed, Disulfide Conjugation of Monoclonal Antibodies Using a Natural Amino Acid Tag. Bioconjug. Chem., 29, 2018
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7KL1
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![BU of 7kl1 by Molmil](/molmil-images/mine/7kl1) | Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B(S1303D) | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Calcium/calmodulin-dependent protein kinase type II subunit alpha, ... | Authors: | Ozden, C, Stratton, M.M, Garman, S.C. | Deposit date: | 2020-10-28 | Release date: | 2020-12-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | CaMKII binds both substrates and activators at the active site. Cell Rep, 40, 2022
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6B60
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![BU of 6b60 by Molmil](/molmil-images/mine/6b60) | IMPase (AF2372) with 25 mM Glutamate | Descriptor: | DI(HYDROXYETHYL)ETHER, Fructose-1,6-bisphosphatase/inositol-1-monophosphatase, GLUTAMIC ACID, ... | Authors: | Goldstein, R.I, Roberts, M.F. | Deposit date: | 2017-10-01 | Release date: | 2018-10-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Osmolyte binding capacity of a dual action IMPase/FBPase (AF2372) To Be Published
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