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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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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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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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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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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2OXU
 | | Uninhibited form of human MMP-12 | | Descriptor: | CALCIUM ION, Macrophage metalloelastase, ZINC ION | | 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 (1.24 Å) | | Cite: | Snapshots of the reaction mechanism of matrix metalloproteinases.
ANGEW.CHEM.INT.ED.ENGL., 45, 2006
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3SHI
 | | Crystal structure of human MMP1 catalytic domain at 2.2 A resolution | | Descriptor: | CALCIUM ION, Interstitial collagenase, ZINC ION | | Authors: | Bertini, I, Calderone, V, Cerofolini, L, Fragai, M, Geraldes, C.F.G.C, Hermann, P, Luchinat, C, Parigi, G, Teixeira, J. | | Deposit date: | 2011-06-16 | | Release date: | 2011-09-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The catalytic domain of MMP-1 studied through tagged lanthanides.
Febs Lett., 586, 2012
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1Q3A
 | | Crystal structure of the catalytic domain of human matrix metalloproteinase 10 | | Descriptor: | CALCIUM ION, N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID, Stromelysin-2, ... | | Authors: | Calderone, V, Bertini, I, Fragai, M, Luchinat, C, Mangani, S, Terni, B. | | Deposit date: | 2003-07-29 | | Release date: | 2004-04-06 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of the catalytic domain of human matrix metalloproteinase 10.
J.Mol.Biol., 336, 2004
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2OY2
 | | Human MMP-8 in complex with peptide IAG | | Descriptor: | CALCIUM ION, ILE-ALA-GLY peptide, Neutrophil collagenase, ... | | 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 (1.5 Å) | | Cite: | Snapshots of the reaction mechanism of matrix metalloproteinases.
ANGEW.CHEM.INT.ED.ENGL., 45, 2006
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2OY4
 | | Uninhibited human MMP-8 | | Descriptor: | CALCIUM ION, Neutrophil collagenase, ZINC ION | | 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 (1.7 Å) | | Cite: | Snapshots of the reaction mechanism of matrix metalloproteinases.
ANGEW.CHEM.INT.ED.ENGL., 45, 2006
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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: | 2023-11-01 | | 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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2MKO
 | | G-triplex structure and formation propensity | | Descriptor: | DNA_(5'-D(*GP*GP*TP*TP*GP*GP*TP*GP*TP*GP*G)-3'), POTASSIUM ION | | Authors: | Cerofolini, L, Fragai, M, Giachetti, A, Limongelli, V, Luchinat, C, Novellino, E, Parrinello, M, Randazzo, A. | | Deposit date: | 2014-02-11 | | Release date: | 2014-11-19 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | G-triplex structure and formation propensity.
Nucleic Acids Res., 42, 2014
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2MKM
 | | G-triplex structure and formation propensity | | Descriptor: | DNA_(5'-D(*GP*GP*TP*TP*GP*GP*TP*GP*TP*GP*G)-3') | | Authors: | Cerofolini, L, Fragai, M, Giachetti, A, Limongelli, V, Luchinat, C, Novellino, E, Parrinello, M, Randazzo, A. | | Deposit date: | 2014-02-10 | | Release date: | 2014-11-19 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | G-triplex structure and formation propensity.
Nucleic Acids Res., 42, 2014
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3H61
 | | Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c) with two Mn2+ atoms originally soaked with norcantharidin (which is present in the structure in the hydrolyzed form) | | Descriptor: | (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, MANGANESE (II) ION, Serine/threonine-protein phosphatase 5 | | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Talluri, E. | | Deposit date: | 2009-04-23 | | Release date: | 2009-09-29 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin
J.Med.Chem., 52, 2009
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3H60
 | | Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c)with two Mn2+ atoms | | Descriptor: | MANGANESE (II) ION, Serine/threonine-protein phosphatase 5 | | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Talluri, E. | | Deposit date: | 2009-04-23 | | Release date: | 2009-09-29 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin
J.Med.Chem., 52, 2009
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3H63
 | | Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c) with two Mn2+ atoms originally soaked with cantharidin (which is present in the structure in the hydrolyzed form) | | Descriptor: | (1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, MANGANESE (II) ION, Serine/threonine-protein phosphatase 5 | | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Talluri, E. | | Deposit date: | 2009-04-23 | | Release date: | 2009-09-29 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin
J.Med.Chem., 52, 2009
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3H67
 | | Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c)with two Zn2+ atoms complexed with cantharidic acid | | Descriptor: | (1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, Serine/threonine-protein phosphatase 5, ZINC ION | | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Talluri, E. | | Deposit date: | 2009-04-23 | | Release date: | 2009-09-29 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin
J.Med.Chem., 52, 2009
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3H62
 | | Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c) with two Mn2+ atoms complexed with cantharidic acid | | Descriptor: | (1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, MANGANESE (II) ION, Serine/threonine-protein phosphatase 5 | | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Talluri, E. | | Deposit date: | 2009-04-23 | | Release date: | 2009-09-29 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin
J.Med.Chem., 52, 2009
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3H69
 | | Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c) with two Zn2+ atoms complexed with endothall | | Descriptor: | (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, Serine/threonine-protein phosphatase 5, ZINC ION | | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Talluri, E. | | Deposit date: | 2009-04-23 | | Release date: | 2009-09-29 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin
J.Med.Chem., 52, 2009
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3H64
 | | Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c) with two Mn2+ atoms complexed with endothall | | Descriptor: | (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, MANGANESE (II) ION, Serine/threonine-protein phosphatase 5 | | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Talluri, E. | | Deposit date: | 2009-04-23 | | Release date: | 2009-09-29 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin
J.Med.Chem., 52, 2009
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3H68
 | | Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c)with two Zn2+ atoms originally soaked with cantharidin (which is present in the structure in the hydrolyzed form) | | Descriptor: | (1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, Serine/threonine-protein phosphatase 5, ZINC ION | | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Talluri, E. | | Deposit date: | 2009-04-23 | | Release date: | 2009-09-29 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin
J.Med.Chem., 52, 2009
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3H66
 | | Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c) with two Zn2+ atoms | | Descriptor: | Serine/threonine-protein phosphatase 5, ZINC ION | | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Talluri, E. | | Deposit date: | 2009-04-23 | | Release date: | 2009-09-29 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin
J.Med.Chem., 52, 2009
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2M0R
 | | Solution structure and dynamics of human S100A14 | | Descriptor: | Protein S100-A14 | | Authors: | Bertini, I, Borsi, V, Cerofolini, L, Das Gupta, S, Fragai, M, Luchinat, C. | | Deposit date: | 2012-11-05 | | Release date: | 2013-01-23 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Solution structure and dynamics of human S100A14.
J.Biol.Inorg.Chem., 18, 2013
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5CP9
 | | The structure of the NK1 fragment of HGF/SF complexed with MB605 | | Descriptor: | 1,2-ETHANEDIOL, 3-(furan-2-yl)propanoic acid, Hepatocyte growth factor | | Authors: | Sigurdardottir, A.G, Winter, A, Sobkowicz, A, Fragai, M, Chirgadze, D.Y, Ascher, D.B, Blundell, T.L, Gherardi, E. | | Deposit date: | 2015-07-21 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Exploring the chemical space of the lysine-binding pocket of the first kringle domain of hepatocyte growth factor/scatter factor (HGF/SF) yields a new class of inhibitors of HGF/SF-MET binding.
Chem Sci, 6, 2015
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