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8PHM
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BU of 8phm by Molmil
Oxalate-bound cobalt(II) human carbonic anhydrase II
Descriptor: 4-(HYDROXYMERCURY)BENZOIC ACID, COBALT (II) ION, Carbonic anhydrase 2, ...
Authors:Gigli, L, Malanho Silva, J, Cerofolini, L, Macedo, A.L, Geraldes, C.F.G.C, Suturina, E.A, Calderone, V, Fragai, M, Parigi, G, Ravera, E, Luchinat, C.
Deposit date:2023-06-20
Release date:2024-10-23
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Machine Learning-Enhanced Quantum Chemistry-Assisted Refinement of the Active Site Structure of Metalloproteins.
Inorg.Chem., 63, 2024
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
2MKO
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BU of 2mko by Molmil
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:2024-05-15
Method:SOLUTION NMR
Cite:G-triplex structure and formation propensity.
Nucleic Acids Res., 42, 2014
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
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
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
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
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
2M0R
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BU of 2m0r by Molmil
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:2024-05-15
Method:SOLUTION NMR
Cite:Solution structure and dynamics of human S100A14.
J.Biol.Inorg.Chem., 18, 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
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
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
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
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
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
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
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
6RLY
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BU of 6rly by Molmil
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
6RD0
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BU of 6rd0 by Molmil
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
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
Descriptor: CALCIUM ION, Macrophage metalloelastase, N-hydroxy-N~2~-(2-hydroxyethyl)-N~2~-[(4-methoxyphenyl)sulfonyl]glycinamide, ...
Authors:Bertini, I, Calderone, V, Fragai, M, Giachetti, A, Loconte, M, Luchinat, C, Maletta, M, Nativi, C, Yeo, K.J.
Deposit date:2010-07-13
Release date:2010-07-28
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Exploring the subtleties of drug-receptor interactions: the case of matrix metalloproteinases
J.Am.Chem.Soc., 129, 2007

 

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