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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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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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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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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6TI6
 | | Mixing Abeta(1-40) and Abeta(1-42) peptides generates unique amyloid fibrils | | Descriptor: | Amyloid-beta precursor protein | | Authors: | Cerofolini, L, Ravera, E, Bologna, S, Wiglenda, T, Boddrich, A, Purfurst, B, Benilova, A, Korsak, M, Gallo, G, Rizzo, D, Gonnelli, L, Fragai, M, De Strooper, B, Wanker, E.E, Luchinat, C. | | Deposit date: | 2019-11-21 | | Release date: | 2020-07-22 | | Last modified: | 2024-06-19 | | Method: | SOLID-STATE NMR | | Cite: | Mixing A beta (1-40) and A beta (1-42) peptides generates unique amyloid fibrils.
Chem.Commun.(Camb.), 56, 2020
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7QZP
 | | Identification and characterization of an RRM-containing, ELAV-like, RNA binding protein in Acinetobacter Baumannii | | Descriptor: | Hypothetical RNA binding protein from Acinetobacter baumannii | | Authors: | Ciani, C, Perez-Rafols, A, Bonomo, I, Micaelli, M, Esposito, A, Zucal, C, Belli, R, D'Agostino, V.G, Bianconi, I, Calderone, V, Cerofolini, L, Fragai, M, Provenzani, A. | | Deposit date: | 2022-01-31 | | Release date: | 2022-07-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Identification and Characterization of an RRM-Containing, RNA Binding Protein in Acinetobacter baumannii .
Biomolecules, 12, 2022
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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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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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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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3BA0
 | | Crystal structure of full-length human MMP-12 | | Descriptor: | ACETOHYDROXAMIC ACID, CALCIUM ION, Macrophage metalloelastase, ... | | Authors: | Bertini, I, Calderone, V, Fragai, M, Jaiswal, R, Luchinat, C, Melikian, M, Myonas, E, Svergun, D.I. | | Deposit date: | 2007-11-07 | | Release date: | 2008-07-29 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Evidence of reciprocal reorientation of the catalytic and hemopexin-like domains of full-length MMP-12.
J.Am.Chem.Soc., 130, 2008
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5HYD
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4GUY
 | | Human MMP12 catalytic domain in complex with*N*-Hydroxy-2-(2-(4-methoxyphenyl)ethylsulfonamido)acetamide | | Descriptor: | CALCIUM ION, Macrophage metalloelastase, N-hydroxy-N~2~-{[2-(4-methoxyphenyl)ethyl]sulfonyl}glycinamide, ... | | Authors: | Calderone, V, Fragai, M, Luchinat, C, Massaro, A, Mordini, A, Mori, M. | | Deposit date: | 2012-08-30 | | Release date: | 2012-09-19 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Contribution of free energy of solvation to ligand affinity in new potent MMPs inhibitors.
To be Published
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6YEL
 | | Stromal interaction molecule 1 coiled-coil 1 fragment | | Descriptor: | Stromal interaction molecule 1 | | Authors: | Rathner, P, Cerofolini, L, Ravera, E, Bechmann, M, Grabmayr, H, Fahrner, M, Fragai, M, Romanin, C, Luchinat, C, Mueller, N. | | Deposit date: | 2020-03-25 | | Release date: | 2020-09-02 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | Interhelical interactions within the STIM1 CC1 domain modulate CRAC channel activation.
Nat.Chem.Biol., 17, 2021
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6H6S
 | | Sad phasing on nickel-substituted human carbonic anhydrase II | | Descriptor: | Carbonic anhydrase 2, NICKEL (II) ION | | Authors: | Calderone, V, Fragai, M, Silva, J.P, Luchinat, C, Ravera, E, Geraldes, C.F.G.C, Macedo, A.L, Cerofolini, L, Giuntini, S. | | Deposit date: | 2018-07-30 | | Release date: | 2019-01-09 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Non-crystallographic symmetry in proteins: Jahn-Teller-like and Butterfly-like effects?
J. Biol. Inorg. Chem., 24, 2019
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6ZFC
 | | Fucose-binding lectin from Burkholderia ambifaria (BamBL) in complex with a fucosyl derivative | | Descriptor: | 2-[(2~{S},3~{S},4~{R},4~{a}~{S},10~{a}~{S})-2-methyl-3,4-bis(oxidanyl)-3,4,4~{a},10~{a}-tetrahydro-2~{H}-pyrano[2,3-b][1,4]benzoxathiin-7-yl]-~{N}-(3-oxidanylpropyl)ethanamide, bacterial lectin from Burkholderia ambifaria | | Authors: | Kuhaudomlarp, S, Gillon, E, Fragai, M, Cerofolini, L, Giuntini, S, Denis, M, Santarsia, S, Valori, C, Dondoni, A, Fallarini, S, Lombardi, G, Nativi, C, Imberty, A. | | Deposit date: | 2020-06-17 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Fucosylated ubiquitin and orthogonally glycosylated mutant A28C: conceptually new ligands for Burkholderia ambifaria lectin (BambL).
Chem Sci, 11, 2020
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7NXH
 | | Structure of SARS-CoV2 NSP5 (3C-like proteinase) determined in-house | | Descriptor: | 3C-like proteinase | | Authors: | Calderone, V, Grifagni, D, Cantini, F, Fragai, M, Banci, L. | | Deposit date: | 2021-03-18 | | Release date: | 2022-01-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | SARS-CoV-2 M pro inhibition by a zinc ion: structural features and hints for drug design.
Chem.Commun.(Camb.), 57, 2021
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7NWX
 | | SARS-COV2 NSP5 in the presence of Zn2+ | | Descriptor: | Replicase polyprotein 1a, ZINC ION | | Authors: | Calderone, V, Grifagni, D, Cantini, F, Fragai, M, Banci, L. | | Deposit date: | 2021-03-17 | | Release date: | 2022-01-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | SARS-CoV-2 M pro inhibition by a zinc ion: structural features and hints for drug design.
Chem.Commun.(Camb.), 57, 2021
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2JXY
 | | Solution structure of the hemopexin-like domain of MMP12 | | Descriptor: | CALCIUM ION, Macrophage metalloelastase | | Authors: | Bertini, I, Calderone, V, Fragai, M, Jaiswal, R, Luchinat, C, Melikian, M. | | Deposit date: | 2007-12-01 | | Release date: | 2008-05-27 | | Last modified: | 2022-03-16 | | Method: | SOLUTION NMR | | Cite: | Evidence of reciprocal reorientation of the catalytic and hemopexin-like domains of full-length MMP-12
J.Am.Chem.Soc., 130, 2008
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6TI7
 | | Mixing Abeta(1-40) and Abeta(1-42) peptides generates unique amyloid fibrils | | Descriptor: | Amyloid-beta precursor protein | | Authors: | Cerofolini, L, Ravera, E, Bologna, S, Wiglenda, T, Boddrich, A, Purfurst, B, Benilova, A, Korsak, M, Gallo, G, Rizzo, D, Gonnelli, L, Fragai, M, De Strooper, B, Wanker, E.E, Luchinat, C. | | Deposit date: | 2019-11-21 | | Release date: | 2020-07-22 | | Last modified: | 2024-06-19 | | Method: | SOLID-STATE NMR | | Cite: | Mixing A beta (1-40) and A beta (1-42) peptides generates unique amyloid fibrils.
Chem.Commun.(Camb.), 56, 2020
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6RD0
 | | Human MMP12 catalytic domain in complex with AP280 | | Descriptor: | ACETOHYDROXAMIC ACID, CALCIUM ION, Macrophage metalloelastase, ... | | Authors: | Calderone, V, Fragai, M, Luchinat, C. | | Deposit date: | 2019-04-12 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Exploration of zinc-binding groups for the design of inhibitors for the oxytocinase subfamily of M1 aminopeptidases.
Bioorg.Med.Chem., 27, 2019
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6RLY
 | | Human MMP12 (catalytic domain) in complex with AP316 | | Descriptor: | 2-(3-oxidanyl-2-oxidanylidene-pyridin-1-yl)-~{N}-[2-(4-phenylphenyl)ethyl]ethanamide, ACETOHYDROXAMIC ACID, CALCIUM ION, ... | | Authors: | Calderone, V, Fragai, M, Luchinat, C. | | Deposit date: | 2019-05-03 | | Release date: | 2020-03-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Exploration of zinc-binding groups for the design of inhibitors for the oxytocinase subfamily of M1 aminopeptidases.
Bioorg.Med.Chem., 27, 2019
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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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2OXZ
 | | Human MMP-12 in complex with two peptides PQG and IAG | | Descriptor: | CALCIUM ION, ILE-ALA-GLY peptide, Macrophage metalloelastase, ... | | Authors: | Calderone, V, Bertini, I, Fragai, M, Luchinat, C, Maletta, M, Yeo, K.J. | | Deposit date: | 2007-02-21 | | Release date: | 2007-03-06 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Snapshots of the reaction mechanism of matrix metalloproteinases.
ANGEW.CHEM.INT.ED.ENGL., 45, 2006
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2OXW
 | | Human MMP-12 complexed with the peptide IAG | | Descriptor: | CALCIUM ION, ILE-ALA-GLY peptide, Macrophage metalloelastase, ... | | Authors: | Calderone, V, Bertini, I, Fragai, M, Luchinat, C, Maletta, M, Yeo, K.J. | | Deposit date: | 2007-02-21 | | Release date: | 2007-03-06 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Snapshots of the reaction mechanism of matrix metalloproteinases.
ANGEW.CHEM.INT.ED.ENGL., 45, 2006
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