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1RMZ
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BU of 1rmz by Molmil
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
8AWW
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BU of 8aww by Molmil
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
7QZP
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BU of 7qzp by Molmil
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
2HU6
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BU of 2hu6 by Molmil
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
6EOK
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BU of 6eok by Molmil
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:2024-11-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Characterization of PEGylated Asparaginase: New Opportunities from NMR Analysis of Large PEGylated Therapeutics.
Chemistry, 25, 2019
4IJO
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BU of 4ijo by Molmil
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
1Y93
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BU of 1y93 by Molmil
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
3RTT
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BU of 3rtt by Molmil
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
3RTS
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BU of 3rts by Molmil
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
5HYD
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BU of 5hyd by Molmil
Crystal structure of calcium-free human S100Z
Descriptor: Protein S100-Z
Authors:Calderone, V, Fragai, M, Luchinat, C, Gallo, G.
Deposit date:2016-02-01
Release date:2017-02-01
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Solving the crystal structure of human calcium-free S100Z: the siege and conquer of one of the last S100 family strongholds.
J. Biol. Inorg. Chem., 22, 2017
3BA0
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BU of 3ba0 by Molmil
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
6H6S
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BU of 6h6s by Molmil
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
5CP9
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BU of 5cp9 by Molmil
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:2024-11-20
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
6YEL
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BU of 6yel by Molmil
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
4GUY
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BU of 4guy by Molmil
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
6ZFC
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BU of 6zfc by Molmil
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
2JXY
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BU of 2jxy by Molmil
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:2024-11-13
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
7NXH
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BU of 7nxh by Molmil
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
7NWX
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BU of 7nwx by Molmil
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
1YCM
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BU of 1ycm by Molmil
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
1Z3J
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BU of 1z3j by Molmil
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
2OXZ
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BU of 2oxz by Molmil
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
2OXW
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BU of 2oxw by Molmil
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
2OXU
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BU of 2oxu by Molmil
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
1OS9
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BU of 1os9 by Molmil
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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數據於2024-11-20公開中

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