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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
分子名称: CALCIUM ION, Macrophage metalloelastase, N-hydroxy-1-[(2-phenylethyl)sulfonyl]-D-prolinamide, ...
著者Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Mori, M, Nativi, C.
登録日2011-05-04
公開日2012-07-04
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献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
分子名称: CALCIUM ION, Macrophage metalloelastase, N-hydroxy-N~2~-[(2-phenylethyl)sulfonyl]glycinamide, ...
著者Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Mori, M, Nativi, C.
登録日2011-05-04
公開日2012-07-04
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Contribution of ligand free energy of solvation to design new potent MMPs inhibitors.
J.Med.Chem., 2012
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
分子名称: CALCIUM ION, Macrophage metalloelastase, N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID, ...
著者Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Mangani, S, Terni, B.
登録日2003-11-28
公開日2004-12-14
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.34 Å)
主引用文献Conformational variability of matrix metalloproteinases: beyond a single 3D structure.
Proc.Natl.Acad.Sci.Usa, 102, 2005
4IJO
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BU of 4ijo by Molmil
Unraveling hidden allosteric regulatory sites in structurally homologues metalloproteases
分子名称: CALCIUM ION, Macrophage metalloelastase, ZINC ION
著者Udi, Y, Fragai, M, Grossman, M, Mitternacht, S, Arad-Yellin, R, Calderone, V, Melikian, M, Toccafondi, M, Berezovsky, I.N, Luchinat, C, Sagi, I.
登録日2012-12-22
公開日2013-05-01
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Unraveling hidden regulatory sites in structurally homologous metalloproteases
J.Mol.Biol., 425, 2013
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
分子名称: (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, ...
著者Mannino, C, Nievo, M, Machetti, F, Papakyriakou, A, Calderone, V, Fragai, M, Guarna, A.
登録日2006-07-26
公開日2006-12-19
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.32 Å)
主引用文献Synthesis of bicyclic molecular scaffolds (BTAa): an investigation towards new selective MMP-12 inhibitors.
Bioorg.Med.Chem., 14, 2006
8AWW
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BU of 8aww by Molmil
Transthyretin conjugated with a tafamidis derivative
分子名称: Transthyretin, ~{N}-(6-azanylhexyl)-2-[3,5-bis(chloranyl)phenyl]-1,3-benzoxazole-6-carboxamide
著者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.
登録日2022-08-30
公開日2023-07-12
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Combining Solid-State NMR with Structural and Biophysical Techniques to Design Challenging Protein-Drug Conjugates.
Angew.Chem.Int.Ed.Engl., 62, 2023
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
分子名称: CALCIUM ION, Macrophage metalloelastase, N-hydroxy-N~2~-{[2-(4-methoxyphenyl)ethyl]sulfonyl}glycinamide, ...
著者Calderone, V, Fragai, M, Luchinat, C, Massaro, A, Mordini, A, Mori, M.
登録日2012-08-30
公開日2012-09-19
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Contribution of free energy of solvation to ligand affinity in new potent MMPs inhibitors.
To be Published
5HYD
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BU of 5hyd by Molmil
Crystal structure of calcium-free human S100Z
分子名称: Protein S100-Z
著者Calderone, V, Fragai, M, Luchinat, C, Gallo, G.
登録日2016-02-01
公開日2017-02-01
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献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
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
分子名称: ACETOHYDROXAMIC ACID, CALCIUM ION, Macrophage metalloelastase, ...
著者Bertini, I, Calderone, V, Cosenza, M, Fragai, M, Lee, Y.-M, Luchinat, C, Mangani, S, Terni, B, Turano, P.
登録日2004-12-14
公開日2005-04-26
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.03 Å)
主引用文献Conformational variability of matrix metalloproteinases: Beyond a single 3D structure
Proc.Natl.Acad.Sci.Usa, 102, 2005
6EOK
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BU of 6eok by Molmil
Crystal structure of E. coli L-asparaginase II
分子名称: L-asparaginase 2, ZINC ION
著者Cerofolini, L, Giuntini, S, Carlon, A, Ravera, E, Calderone, V, Fragai, M, Parigi, G, Luchinat, C.
登録日2017-10-09
公開日2018-10-31
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Characterization of PEGylated Asparaginase: New Opportunities from NMR Analysis of Large PEGylated Therapeutics.
Chemistry, 25, 2019
3BA0
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BU of 3ba0 by Molmil
Crystal structure of full-length human MMP-12
分子名称: ACETOHYDROXAMIC ACID, CALCIUM ION, Macrophage metalloelastase, ...
著者Bertini, I, Calderone, V, Fragai, M, Jaiswal, R, Luchinat, C, Melikian, M, Myonas, E, Svergun, D.I.
登録日2007-11-07
公開日2008-07-29
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Evidence of reciprocal reorientation of the catalytic and hemopexin-like domains of full-length MMP-12.
J.Am.Chem.Soc., 130, 2008
6YEL
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BU of 6yel by Molmil
Stromal interaction molecule 1 coiled-coil 1 fragment
分子名称: Stromal interaction molecule 1
著者Rathner, P, Cerofolini, L, Ravera, E, Bechmann, M, Grabmayr, H, Fahrner, M, Fragai, M, Romanin, C, Luchinat, C, Mueller, N.
登録日2020-03-25
公開日2020-09-02
最終更新日2024-06-19
実験手法SOLUTION NMR
主引用文献Interhelical interactions within the STIM1 CC1 domain modulate CRAC channel activation.
Nat.Chem.Biol., 17, 2021
6H6S
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BU of 6h6s by Molmil
Sad phasing on nickel-substituted human carbonic anhydrase II
分子名称: Carbonic anhydrase 2, NICKEL (II) ION
著者Calderone, V, Fragai, M, Silva, J.P, Luchinat, C, Ravera, E, Geraldes, C.F.G.C, Macedo, A.L, Cerofolini, L, Giuntini, S.
登録日2018-07-30
公開日2019-01-09
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Non-crystallographic symmetry in proteins: Jahn-Teller-like and Butterfly-like effects?
J. Biol. Inorg. Chem., 24, 2019
3SHI
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BU of 3shi by Molmil
Crystal structure of human MMP1 catalytic domain at 2.2 A resolution
分子名称: CALCIUM ION, Interstitial collagenase, ZINC ION
著者Bertini, I, Calderone, V, Cerofolini, L, Fragai, M, Geraldes, C.F.G.C, Hermann, P, Luchinat, C, Parigi, G, Teixeira, J.
登録日2011-06-16
公開日2011-09-21
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献The catalytic domain of MMP-1 studied through tagged lanthanides.
Febs Lett., 586, 2012
6ZFC
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BU of 6zfc by Molmil
Fucose-binding lectin from Burkholderia ambifaria (BamBL) in complex with a fucosyl derivative
分子名称: 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
著者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.
登録日2020-06-17
公開日2020-10-28
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Fucosylated ubiquitin and orthogonally glycosylated mutant A28C: conceptually new ligands for Burkholderia ambifaria lectin (BambL).
Chem Sci, 11, 2020
7NXH
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BU of 7nxh by Molmil
Structure of SARS-CoV2 NSP5 (3C-like proteinase) determined in-house
分子名称: 3C-like proteinase
著者Calderone, V, Grifagni, D, Cantini, F, Fragai, M, Banci, L.
登録日2021-03-18
公開日2022-01-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献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+
分子名称: Replicase polyprotein 1a, ZINC ION
著者Calderone, V, Grifagni, D, Cantini, F, Fragai, M, Banci, L.
登録日2021-03-17
公開日2022-01-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献SARS-CoV-2 M pro inhibition by a zinc ion: structural features and hints for drug design.
Chem.Commun.(Camb.), 57, 2021
6RD0
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BU of 6rd0 by Molmil
Human MMP12 catalytic domain in complex with AP280
分子名称: ACETOHYDROXAMIC ACID, CALCIUM ION, Macrophage metalloelastase, ...
著者Calderone, V, Fragai, M, Luchinat, C.
登録日2019-04-12
公開日2020-02-19
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Exploration of zinc-binding groups for the design of inhibitors for the oxytocinase subfamily of M1 aminopeptidases.
Bioorg.Med.Chem., 27, 2019
6RLY
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BU of 6rly by Molmil
Human MMP12 (catalytic domain) in complex with AP316
分子名称: 2-(3-oxidanyl-2-oxidanylidene-pyridin-1-yl)-~{N}-[2-(4-phenylphenyl)ethyl]ethanamide, ACETOHYDROXAMIC ACID, CALCIUM ION, ...
著者Calderone, V, Fragai, M, Luchinat, C.
登録日2019-05-03
公開日2020-03-11
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Exploration of zinc-binding groups for the design of inhibitors for the oxytocinase subfamily of M1 aminopeptidases.
Bioorg.Med.Chem., 27, 2019
2JXY
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BU of 2jxy by Molmil
Solution structure of the hemopexin-like domain of MMP12
分子名称: CALCIUM ION, Macrophage metalloelastase
著者Bertini, I, Calderone, V, Fragai, M, Jaiswal, R, Luchinat, C, Melikian, M.
登録日2007-12-01
公開日2008-05-27
最終更新日2022-03-16
実験手法SOLUTION NMR
主引用文献Evidence of reciprocal reorientation of the catalytic and hemopexin-like domains of full-length MMP-12
J.Am.Chem.Soc., 130, 2008
6TI7
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BU of 6ti7 by Molmil
Mixing Abeta(1-40) and Abeta(1-42) peptides generates unique amyloid fibrils
分子名称: Amyloid-beta precursor protein
著者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.
登録日2019-11-21
公開日2020-07-22
最終更新日2024-06-19
実験手法SOLID-STATE NMR
主引用文献Mixing A beta (1-40) and A beta (1-42) peptides generates unique amyloid fibrils.
Chem.Commun.(Camb.), 56, 2020
6TI6
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BU of 6ti6 by Molmil
Mixing Abeta(1-40) and Abeta(1-42) peptides generates unique amyloid fibrils
分子名称: Amyloid-beta precursor protein
著者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.
登録日2019-11-21
公開日2020-07-22
最終更新日2024-06-19
実験手法SOLID-STATE NMR
主引用文献Mixing A beta (1-40) and A beta (1-42) peptides generates unique amyloid fibrils.
Chem.Commun.(Camb.), 56, 2020
3NX7
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BU of 3nx7 by Molmil
Crystal structure of the catalytic domain of human MMP12 complexed with the inhibitor N-Hydroxy-2-(N-(2-hydroxyethyl)4-methoxyphenylsulfonamido)acetamide
分子名称: CALCIUM ION, Macrophage metalloelastase, N-hydroxy-N~2~-(2-hydroxyethyl)-N~2~-[(4-methoxyphenyl)sulfonyl]glycinamide, ...
著者Bertini, I, Calderone, V, Fragai, M, Giachetti, A, Loconte, M, Luchinat, C, Maletta, M, Nativi, C, Yeo, K.J.
登録日2010-07-13
公開日2010-07-28
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Exploring the subtleties of drug-receptor interactions: the case of matrix metalloproteinases
J.Am.Chem.Soc., 129, 2007
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
分子名称: Hypothetical RNA binding protein from Acinetobacter baumannii
著者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.
登録日2022-01-31
公開日2022-07-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Identification and Characterization of an RRM-Containing, RNA Binding Protein in Acinetobacter baumannii .
Biomolecules, 12, 2022
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)
分子名称: CALCIUM ION, Macrophage metalloelastase, N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID, ...
著者Bertini, I, Calderone, V, Cosenza, M, Fragai, M, Lee, Y.M, Luchinat, C, Mangani, S, Terni, B, Turano, P.
登録日2005-03-13
公開日2005-04-19
最終更新日2024-05-22
実験手法SOLUTION NMR
主引用文献Conformational variability of matrix metalloproteinases: Beyond a single 3D structure.
Proc.Natl.Acad.Sci.Usa, 102, 2005

 

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