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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8B0T
 | | SARS-CoV-2 Main Protease adduct with Au(PEt3)Br | | Descriptor: | 3C-like proteinase nsp5, GOLD ION | | Authors: | Massai, L, Grifagni, D, De Santis, A, Geri, A, Calderone, V, Cantini, F, Banci, L, Messori, L. | | Deposit date: | 2022-09-08 | | Release date: | 2022-12-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 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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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
 | | 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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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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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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8Q0C
 | | Human carbonic anhydrase II containing 3-fluorotyrosine | | Descriptor: | Carbonic anhydrase 2, MERCURIBENZOIC ACID, ZINC ION | | Authors: | Pham, L.B.T, Costantino, A, Barbieri, L, Calderone, V, Luchinat, E, Banci, L. | | Deposit date: | 2023-07-28 | | Release date: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Controlling the incorporation of fluorinated amino acids in human cells and its structural impact.
Protein Sci., 33, 2024
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8PHL
 | | Human carbonic anhydrase II containing 4-fluorophenylalanine | | Descriptor: | Carbonic anhydrase 2, MERCURIBENZOIC ACID, ZINC ION | | Authors: | Pham, L.B.T, Costantino, A, Barbieri, L, Calderone, V, Luchinat, E, Banci, L. | | Deposit date: | 2023-06-20 | | Release date: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Controlling the incorporation of fluorinated amino acids in human cells and its structural impact.
Protein Sci., 33, 2024
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8P6U
 | | Human carbonic anhydrase II containing 5-fluorotryptophanes | | Descriptor: | BENZOIC ACID, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | Authors: | Pham, L.B.T, Costantino, A, Barbieri, L, Calderone, V, Luchinat, E, Banci, L. | | Deposit date: | 2023-05-30 | | Release date: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Controlling the incorporation of fluorinated amino acids in human cells and its structural impact.
Protein Sci., 33, 2024
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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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1U3N
 | | A SOD-like protein from B. subtilis, unstructured in solution, becomes ordered in the crystal: implications for function and for fibrillogenesis | | Descriptor: | Hypothetical superoxide dismutase-like protein yojM | | Authors: | Banci, L, Bertini, I, Calderone, V, Cramaro, F, Del Conte, R, Fantoni, A, Mangani, S, Quattrone, A, Viezzoli, M.S. | | Deposit date: | 2004-07-22 | | Release date: | 2005-05-03 | | Last modified: | 2022-03-02 | | Method: | SOLUTION NMR | | Cite: | A prokaryotic superoxide dismutase paralog lacking two Cu ligands: from largely unstructured in solution to ordered in the crystal.
Proc.Natl.Acad.Sci.Usa, 102, 2005
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1S4I
 | | Crystal structure of a SOD-like protein from Bacillus subtilis | | Descriptor: | CHLORIDE ION, ZINC ION, superoxide dismutase-like protein yojM | | Authors: | Banci, L, Bertini, I, Calderone, V, Cramaro, F, Del Conte, R, Fantoni, A, Mangani, S, Quattrone, A, Viezzoli, M.S. | | Deposit date: | 2004-01-16 | | Release date: | 2005-04-26 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A prokaryotic superoxide dismutase paralog lacking two Cu ligands: from largely unstructured in solution to ordered in the crystal.
Proc.Natl.Acad.Sci.Usa, 102, 2005
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5LAB
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2HU6
 | | Crystal structure of human MMP-12 in complex with acetohydroxamic acid and a bicyclic inhibitor | | Descriptor: | (1S,5S,7R)-N~7~-(BIPHENYL-4-YLMETHYL)-N~3~-HYDROXY-6,8-DIOXA-3-AZABICYCLO[3.2.1]OCTANE-3,7-DICARBOXAMIDE, ACETOHYDROXAMIC ACID, CALCIUM ION, ... | | Authors: | Mannino, C, Nievo, M, Machetti, F, Papakyriakou, A, Calderone, V, Fragai, M, Guarna, A. | | Deposit date: | 2006-07-26 | | Release date: | 2006-12-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Synthesis of bicyclic molecular scaffolds (BTAa): an investigation towards new selective MMP-12 inhibitors.
Bioorg.Med.Chem., 14, 2006
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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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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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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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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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2HF7
 | | Transition State Analogue of AphA class B Acid Phosphatase/Phosphotransferase (Aluminium Fluoride Complex) | | Descriptor: | ALUMINUM FLUORIDE, Class B acid phosphatase, MAGNESIUM ION | | Authors: | Leone, R, Calderone, V, Cappelletti, E, Benvenuti, M, Mangani, S. | | Deposit date: | 2006-06-23 | | Release date: | 2008-03-04 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: |
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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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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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2HEG
 | | Phospho-Aspartyl Intermediate Analogue of Apha class B acid phosphatase/phosphotransferase | | Descriptor: | Class B acid phosphatase, MAGNESIUM ION | | Authors: | Leone, R, Calderone, V, Cappelletti, E, Benvenuti, M, Mangani, S. | | Deposit date: | 2006-06-21 | | Release date: | 2008-03-04 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: |
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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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2L51
 | | Solution structure of calcium bound S100A16 | | Descriptor: | CALCIUM ION, Protein S100-A16 | | Authors: | Babini, E, Bertini, I, Borsi, V, Calderone, V, Hu, X, Luchinat, C, Parigi, G. | | Deposit date: | 2010-10-22 | | Release date: | 2010-11-03 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural characterization of human S100A16, a low-affinity calcium binder.
J.Biol.Inorg.Chem., 16, 2011
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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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