8B0S
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![BU of 8b0s by Molmil](/molmil-images/mine/8b0s) | SARS-COV-2 Main Protease adduct with Au(NHC)Cl | Descriptor: | 3C-like proteinase nsp5, GOLD ION | Authors: | Massai, L, Grifagni, D, Desantis, A, Geri, A, Calderone, V, Cantini, F, Messori, L, Banci, L. | Deposit date: | 2022-09-08 | Release date: | 2022-12-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Gold-Based Metal Drugs as Inhibitors of Coronavirus Proteins: The Inhibition of SARS-CoV-2 Main Protease by Auranofin and Its Analogs. Biomolecules, 12, 2022
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8AWW
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![BU of 8aww by Molmil](/molmil-images/mine/8aww) | Transthyretin conjugated with a tafamidis derivative | Descriptor: | Transthyretin, ~{N}-(6-azanylhexyl)-2-[3,5-bis(chloranyl)phenyl]-1,3-benzoxazole-6-carboxamide | Authors: | Cerofolini, L, Vasa, K, Bianconi, E, Salobehaj, M, Cappelli, G, Licciardi, G, Perez-Rafols, A, Padilla Cortes, L.D, Antonacci, S, Rizzo, D, Ravera, E, Calderone, V, Parigi, G, Luchinat, C, Macchiarulo, A, Menichetti, S, Fragai, M. | Deposit date: | 2022-08-30 | Release date: | 2023-07-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Combining Solid-State NMR with Structural and Biophysical Techniques to Design Challenging Protein-Drug Conjugates. Angew.Chem.Int.Ed.Engl., 62, 2023
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3IF6
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![BU of 3if6 by Molmil](/molmil-images/mine/3if6) | Crystal structure of OXA-46 beta-lactamase from P. aeruginosa | Descriptor: | 1,2-ETHANEDIOL, HEXAETHYLENE GLYCOL, L(+)-TARTARIC ACID, ... | Authors: | Docquier, J.D, Benvenuti, M, Calderone, V, Giuliani, F, Kapetis, D, De Luca, F, Rossolini, G.M, Mangani, S. | Deposit date: | 2009-07-24 | Release date: | 2010-03-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of the narrow-spectrum OXA-46 class D beta-lactamase: relationship between active-site lysine carbamylation and inhibition by polycarboxylates Antimicrob.Agents Chemother., 54, 2010
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4IJO
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![BU of 4ijo by Molmil](/molmil-images/mine/4ijo) | Unraveling hidden allosteric regulatory sites in structurally homologues metalloproteases | Descriptor: | CALCIUM ION, Macrophage metalloelastase, ZINC ION | Authors: | Udi, Y, Fragai, M, Grossman, M, Mitternacht, S, Arad-Yellin, R, Calderone, V, Melikian, M, Toccafondi, M, Berezovsky, I.N, Luchinat, C, Sagi, I. | Deposit date: | 2012-12-22 | Release date: | 2013-05-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Unraveling hidden regulatory sites in structurally homologous metalloproteases J.Mol.Biol., 425, 2013
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1Y93
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![BU of 1y93 by Molmil](/molmil-images/mine/1y93) | Crystal structure of the catalytic domain of human MMP12 complexed with acetohydroxamic acid at atomic resolution | Descriptor: | ACETOHYDROXAMIC ACID, CALCIUM ION, Macrophage metalloelastase, ... | Authors: | Bertini, I, Calderone, V, Cosenza, M, Fragai, M, Lee, Y.-M, Luchinat, C, Mangani, S, Terni, B, Turano, P. | Deposit date: | 2004-12-14 | Release date: | 2005-04-26 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.03 Å) | Cite: | Conformational variability of matrix metalloproteinases: Beyond a single 3D structure Proc.Natl.Acad.Sci.Usa, 102, 2005
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1TU5
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![BU of 1tu5 by Molmil](/molmil-images/mine/1tu5) | Crystal structure of bovine plasma copper-containing amine oxidase | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Lunelli, M, Di Paolo, M.L, Biadene, M, Calderone, V, Scarpa, M, Battistutta, R, Rigo, A, Zanotti, G. | Deposit date: | 2004-06-24 | Release date: | 2005-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Crystal structure of amine oxidase from bovine serum. J.Mol.Biol., 346, 2005
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5LAB
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![BU of 5lab by Molmil](/molmil-images/mine/5lab) | |
6R8G
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![BU of 6r8g by Molmil](/molmil-images/mine/6r8g) | Crystal structure of malate dehydrogenase from Plasmodium Falciparum in complex with 4-(3,4-difluorophenyl)thiazol-2-amine | Descriptor: | 4-[3,4-bis(fluoranyl)phenyl]-1,3-thiazol-2-amine, Malate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Romero, A.R, Calderone, V, Gentili, M, Lunev, S, Groves, M, Popowicz, G, Domling, A, Sattler, M. | Deposit date: | 2019-04-01 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A Fragment-Based Approach Identifies an Allosteric Pocket that Impacts Malate Dehydrogenase Activity Commun Biol, 2021
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6EOK
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![BU of 6eok by Molmil](/molmil-images/mine/6eok) | Crystal structure of E. coli L-asparaginase II | Descriptor: | L-asparaginase 2, ZINC ION | Authors: | Cerofolini, L, Giuntini, S, Carlon, A, Ravera, E, Calderone, V, Fragai, M, Parigi, G, Luchinat, C. | Deposit date: | 2017-10-09 | Release date: | 2018-10-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Characterization of PEGylated Asparaginase: New Opportunities from NMR Analysis of Large PEGylated Therapeutics. Chemistry, 25, 2019
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3LVZ
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![BU of 3lvz by Molmil](/molmil-images/mine/3lvz) | New refinement of the crystal structure of BJP-1, a subclass B3 metallo-beta-lactamase of Bradyrhizobium japonicum | Descriptor: | Blr6230 protein, ZINC ION | Authors: | Docquier, J.D, Benvenuti, M, Calderone, V, Stoczko, M, Rossolini, G.M, Mangani, S. | Deposit date: | 2010-02-23 | Release date: | 2011-01-12 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | High-resolution crystal structure of the subclass B3 metallo-beta-lactamase BJP-1: rational basis for substrate specificity and interaction with sulfonamides. Antimicrob.Agents Chemother., 54, 2010
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1RMZ
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![BU of 1rmz by Molmil](/molmil-images/mine/1rmz) | Crystal structure of the catalytic domain of human MMP12 complexed with the inhibitor NNGH at 1.3 A resolution | Descriptor: | CALCIUM ION, Macrophage metalloelastase, N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID, ... | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Mangani, S, Terni, B. | Deposit date: | 2003-11-28 | Release date: | 2004-12-14 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Conformational variability of matrix metalloproteinases: beyond a single 3D structure. Proc.Natl.Acad.Sci.Usa, 102, 2005
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4JA1
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![BU of 4ja1 by Molmil](/molmil-images/mine/4ja1) | Structure of MMP3 complexed with a platinum-based inhibitor | Descriptor: | CALCIUM ION, CHLORIDE ION, N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID, ... | Authors: | Belviso, B.D, Arnesano, F, Calderone, V, Caliandro, R, Natile, G, Siliqi, D. | Deposit date: | 2013-02-18 | Release date: | 2013-02-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structure of matrix metalloproteinase-3 with a platinum-based inhibitor. Chem.Commun.(Camb.), 49, 2013
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1OSC
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![BU of 1osc by Molmil](/molmil-images/mine/1osc) | Crystal structure of rat CUTA1 at 2.15 A resolution | Descriptor: | similar to divalent cation tolerant protein CUTA | Authors: | Arnesano, F, Banci, L, Benvenuti, M, Bertini, I, Calderone, V, Mangani, S, Viezzoli, M.S, Structural Proteomics in Europe (SPINE) | Deposit date: | 2003-03-19 | Release date: | 2003-11-25 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | The Evolutionarily Conserved Trimeric Structure of CutA1 Proteins
Suggests a Role in Signal Transduction J.Biol.Chem., 278, 2003
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8B29
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![BU of 8b29 by Molmil](/molmil-images/mine/8b29) | Human carbonic anhydrase II containing 6-fluorotryptophanes. | Descriptor: | Carbonic anhydrase 2, ZINC ION | Authors: | Pham, L.B.T, Costantino, A, Barbieri, L, Calderone, V, Luchinat, E, Banci, L. | Deposit date: | 2022-09-13 | Release date: | 2023-01-18 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Direct Expression of Fluorinated Proteins in Human Cells for 19 F In-Cell NMR Spectroscopy. J.Am.Chem.Soc., 145, 2023
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1Z3J
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![BU of 1z3j by Molmil](/molmil-images/mine/1z3j) | Solution Structure of MMP12 in the presence of N-isobutyl-N-4-methoxyphenylsulfonyl]glycyl hydroxamic acid (NNGH) | Descriptor: | CALCIUM ION, Macrophage metalloelastase, N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID, ... | Authors: | Bertini, I, Calderone, V, Cosenza, M, Fragai, M, Lee, Y.M, Luchinat, C, Mangani, S, Terni, B, Turano, P. | Deposit date: | 2005-03-13 | Release date: | 2005-04-19 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Conformational variability of matrix metalloproteinases: Beyond a single 3D structure. Proc.Natl.Acad.Sci.Usa, 102, 2005
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1YCM
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![BU of 1ycm by Molmil](/molmil-images/mine/1ycm) | Solution Structure of matrix metalloproteinase 12 (MMP12) in the presence of N-Isobutyl-N-[4-methoxyphenylsulfonyl]glycyl hydroxamic acid (NNGH) | Descriptor: | CALCIUM ION, Macrophage metalloelastase, N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID, ... | Authors: | Bertini, I, Calderone, V, Cosenza, M, Fragai, M, Lee, Y.M, Luchinat, C, Mangani, S, Terni, B, Turano, P, Structural Proteomics in Europe (SPINE) | Deposit date: | 2004-12-22 | Release date: | 2005-04-19 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Conformational variability of matrix metalloproteinases: Beyond a single 3D structure. Proc.Natl.Acad.Sci.Usa, 102, 2005
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1OS2
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![BU of 1os2 by Molmil](/molmil-images/mine/1os2) | Ternary enzyme-product-inhibitor complexes of human MMP12 | Descriptor: | ACETATE ION, ACETOHYDROXAMIC ACID, AZIDE ION, ... | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Mangani, S, Terni, B. | Deposit date: | 2003-03-18 | Release date: | 2003-08-05 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | X-ray Structures of Binary and Ternary Enzyme-Product-Inhibitor Complexes of Matrix Metalloproteinases Angew.Chem.Int.Ed.Engl., 42, 2003
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1OS9
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![BU of 1os9 by Molmil](/molmil-images/mine/1os9) | Binary enzyme-product complexes of human MMP12 | Descriptor: | CALCIUM ION, Macrophage metalloelastase, ZINC ION | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Mangani, S, Terni, B. | Deposit date: | 2003-03-19 | Release date: | 2003-08-05 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | X-ray Structures of Binary and Ternary Enzyme-Product-Inhibitor Complexes of Matrix Metalloproteinases Angew.Chem.Int.Ed.Engl., 42, 2003
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3RTS
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![BU of 3rts by Molmil](/molmil-images/mine/3rts) | Human MMP-12 catalytic domain in complex with*N*-Hydroxy-2-(2-phenylethylsulfonamido)acetamide | Descriptor: | CALCIUM ION, Macrophage metalloelastase, N-hydroxy-N~2~-[(2-phenylethyl)sulfonyl]glycinamide, ... | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Mori, M, Nativi, C. | Deposit date: | 2011-05-04 | Release date: | 2012-07-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Contribution of ligand free energy of solvation to design new potent MMPs inhibitors. J.Med.Chem., 2012
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3RTT
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![BU of 3rtt by Molmil](/molmil-images/mine/3rtt) | Human MMP-12 catalytic domain in complex with*(R)-N*-Hydroxy-1-(phenethylsulfonyl)pyrrolidine-2-carboxamide | Descriptor: | CALCIUM ION, Macrophage metalloelastase, N-hydroxy-1-[(2-phenylethyl)sulfonyl]-D-prolinamide, ... | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Mori, M, Nativi, C. | Deposit date: | 2011-05-04 | Release date: | 2012-07-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Contribution of ligand free energy of solvation to design new potent MMPs inhibitors. J.Med.Chem., 2012
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3U2M
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![BU of 3u2m by Molmil](/molmil-images/mine/3u2m) | Crystal structure of human ALR mutant C142/145S | Descriptor: | FAD-linked sulfhydryl oxidase ALR, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Banci, L, Bertini, I, Calderone, V, Cefaro, C, Ciofi-Baffoni, S, Gallo, A. | Deposit date: | 2011-10-04 | Release date: | 2012-06-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | An electron-transfer path through an extended disulfide relay system: the case of the redox protein ALR. J.Am.Chem.Soc., 134, 2012
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3RE0
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![BU of 3re0 by Molmil](/molmil-images/mine/3re0) | Crystal structure of human apo Cu,Zn superoxide dismutase (SOD1) complexed with cisplatin | Descriptor: | Cisplatin, Superoxide dismutase [Cu-Zn] | Authors: | Bertini, I, Blazevits, O, Calderone, V, Jaifei, M, Vieru, M, Amori, I, Cozzolino, M, Carri, M.T, Banci, L. | Deposit date: | 2011-04-02 | Release date: | 2012-04-25 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Interaction of cisplatin with human superoxide dismutase. J.Am.Chem.Soc., 134, 2012
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3U2L
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![BU of 3u2l by Molmil](/molmil-images/mine/3u2l) | Crystal structure of human ALR mutant C142S. | Descriptor: | FAD-linked sulfhydryl oxidase ALR, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Banci, L, Bertini, I, Calderone, V, Cefaro, C, Ciofi-Baffoni, S, Gallo, A. | Deposit date: | 2011-10-04 | Release date: | 2012-06-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | An electron-transfer path through an extended disulfide relay system: the case of the redox protein ALR. J.Am.Chem.Soc., 134, 2012
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3NX7
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![BU of 3nx7 by Molmil](/molmil-images/mine/3nx7) | Crystal structure of the catalytic domain of human MMP12 complexed with the inhibitor N-Hydroxy-2-(N-(2-hydroxyethyl)4-methoxyphenylsulfonamido)acetamide | Descriptor: | CALCIUM ION, Macrophage metalloelastase, N-hydroxy-N~2~-(2-hydroxyethyl)-N~2~-[(4-methoxyphenyl)sulfonyl]glycinamide, ... | Authors: | Bertini, I, Calderone, V, Fragai, M, Giachetti, A, Loconte, M, Luchinat, C, Maletta, M, Nativi, C, Yeo, K.J. | Deposit date: | 2010-07-13 | Release date: | 2010-07-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Exploring the subtleties of drug-receptor interactions: the case of matrix metalloproteinases J.Am.Chem.Soc., 129, 2007
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3P98
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![BU of 3p98 by Molmil](/molmil-images/mine/3p98) | The crystal structure of the extended spectrum beta-lactamase TEM-72 reveals inhibition by citrate | Descriptor: | Beta-lactamase TEM-72, CITRIC ACID, DI(HYDROXYETHYL)ETHER | Authors: | Docquier, J.D, Benvenuti, M, Calderone, V, Rossolini, G.M, Mangani, S. | Deposit date: | 2010-10-16 | Release date: | 2011-03-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of the extended-spectrum [beta]-lactamase TEM-72 inhibited by citrate Acta Crystallogr.,Sect.F, 67, 2011
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