6FE6
| Solution structure of a last generation P2-P4 macrocyclic inhibitor | Descriptor: | (3aR,7S,10S,12R,24aR)-7-cyclopentyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-5,8-dioxo-1,2,3,3a,5,6,7,8,11,12,20,21,22,23,24,24a-hexadecahydro-10H-9,12-methanocyclopenta[18,19][1,10,3,6]dioxadiazacyclononadecino[12,11-b]quinoline-10-carboxamide, Non-structural 3 protease, ZINC ION | Authors: | Gallo, M, Eliseo, T, Cicero, D.O. | Deposit date: | 2017-12-29 | Release date: | 2019-01-30 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Solution structure of a last generation macrocyclic inhibitor. Hepatitis C virus NS3 protease complex: when S prime region occupancy is not enough to stabilize the protein conformation in the absence of NS4A. To Be Published
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2K6L
| The solution structure of XACb0070 from Xanthonomas axonopodis pv citri reveals this new protein is a member of the RHH family of transcriptional repressors | Descriptor: | Putative uncharacterized protein | Authors: | Gallo, M, Cicero, D.O, Amata, I, Eliseo, T, Paci, M, Spisni, A, Ferrari, E, Pertinhez, T.A, Farah, C.S. | Deposit date: | 2008-07-11 | Release date: | 2009-06-16 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | The solution structure reveals that XACb0070 from the plant pathogen Xanthomonas citri belongs to the RHH superfamily of bacterial DNA-binding proteins To be Published
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5FTG
| Human choline kinase a1 in complex with compound 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1- yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N- dimethyl-pyridin-4-amine (compound 10a) | Descriptor: | 1,2-ETHANEDIOL, 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethyl-pyridin-4-amine, CHOLINE KINASE ALPHA | Authors: | Schiaffino-Ortega, S, Baglioni, E, Mariotto, E, Bortolozzi, R, Serran-Aguilera, L, Rios-Marco, P, Carrasco-Jimenez, M.P, Gallo, M.A, Hurtado-Guerrero, R, Marco, C, Basso, G, Viola, G, Entrena, A, Lopez-Cara, L.C. | Deposit date: | 2016-01-13 | Release date: | 2016-03-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Design, Synthesis, Crystallization and Biological Evaluation of New Symmetrical Biscationic Compounds as Selective Inhibitors of Human Choline Kinase Alpha1 (Chokalpha1) Sci.Rep., 6, 2016
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8B1L
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2LT2
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4CGA
| Human choline kinase a1 in complex with compound 5 | Descriptor: | CHOLINE KINASE ALPHA, N,N-dimethyl-1-[[4-(2-phenylethyl)phenyl]methyl]pyridin-1-ium-4-amine | Authors: | Rubio-Ruiz, B, Figuerola-Conchas, A, Ramos-Torrecillas, J, Capitan-Canadas, F, Rios-Marco, P, Carrasco, M.P, Gallo, M.A, Espinosa, A, Marco, C, Concepcion, C, Entrena-Guadix, A, Hurtado-Guerrero, R, Conejo-Garcia, A. | Deposit date: | 2013-11-21 | Release date: | 2014-01-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Discovery of a New Binding Site on Human Choline Kinase A1: Design, Synthesis, Crystallographic Studies and Biological Evaluation of Asymmetrical Bispyridinium Derivatives J.Med.Chem., 57, 2014
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4CG9
| Human choline kinase a1 in complex with compound 12 | Descriptor: | CHOLINE KINASE ALPHA, N,N-dimethyl-1-[(4-phenylphenyl)methyl]pyridin-1-ium-4-amine | Authors: | Rubio-Ruiz, B, Figuerola-Conchas, A, Ramos-Torrecillas, J, Capitan-Canadas, F, Rios-Marco, P, Carrasco, M.P, Gallo, M.A, Espinosa, A, Marco, C, Concepcion, C, Entrena-Guadix, A, Hurtado-Guerrero, R, Conejo-Garcia, A. | Deposit date: | 2013-11-21 | Release date: | 2014-01-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Discovery of a New Binding Site on Human Choline Kinase A1: Design, Synthesis, Crystallographic Studies and Biological Evaluation of Asymmetrical Bispyridinium Derivatives J.Med.Chem., 57, 2014
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2K1Q
| NMR structure of hepatitis c virus ns3 serine protease complexed with the non-covalently bound phenethylamide inhibitor | Descriptor: | NS3 PROTEASE, PHENETHYLAMIDE, ZINC ION | Authors: | Eliseo, T, Gallo, M, Pennestri, M, Bazzo, R, Cicero, D.O. | Deposit date: | 2008-03-13 | Release date: | 2009-02-03 | Last modified: | 2023-11-15 | Method: | SOLUTION NMR | Cite: | Binding of a noncovalent inhibitor exploiting the S' region stabilizes the hepatitis C virus NS3 protease conformation in the absence of cofactor. J.Mol.Biol., 385, 2009
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2MPB
| NMR structure of BA42 protein from the psychrophilic bacteria Bizionia argentinensis sp. nov | Descriptor: | BA42 | Authors: | Cicero, D, Aran, M, Smal, C, Pellizza, L, Gallo, M. | Deposit date: | 2014-05-14 | Release date: | 2014-08-20 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Solution and crystal structure of BA42, a protein from the Antarctic bacterium Bizionia argentinensis comprised of a stand-alone TPM domain. Proteins, 82, 2014
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2KQA
| The solution structure of the fungal elicitor Cerato-Platanin | Descriptor: | Cerato-platanin | Authors: | Oliveira, A.L, Gallo, M, Pazzagli, L, Cappugi, G, Scala, A, Cicero, D.O, Pantera, B, Spisni, A, Benedetti, C.E, Pertinhez, T.A. | Deposit date: | 2009-11-03 | Release date: | 2011-03-23 | Last modified: | 2011-07-13 | Method: | SOLUTION NMR | Cite: | The solution structure of the fungal elicitor Cerato-Platanin To be Published
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