7QON
 
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2A1E
 | | High resolution structure of HIV-1 PR with TS-126 | | Descriptor: | ACETATE ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Demitri, N, Geremia, S, Randaccio, L, Wuerges, J, Benedetti, F, Berti, F, Dinon, F, Campaner, P, Tell, G. | | Deposit date: | 2005-06-20 | | Release date: | 2006-02-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | A potent HIV protease inhibitor identified in an epimeric mixture by high-resolution protein crystallography.
Chemmedchem, 1, 2006
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2K27
 | | Solution structure of Human Pax8 Paired Box Domain | | Descriptor: | Paired box protein Pax-8 | | Authors: | Codutti, L, Esposito, G, Corazza, A, Fogolari, F, Tell, G, Vascotto, C, van Ingen, H, Boelens, R, Viglino, P, Quadrifoglio, F. | | Deposit date: | 2008-03-26 | | Release date: | 2008-09-30 | | Last modified: | 2024-05-08 | | Method: | SOLUTION NMR | | Cite: | The Solution Structure of DNA-free Pax-8 Paired Box Domain Accounts for Redox Regulation of Transcriptional Activity in the Pax Protein Family.
J.Biol.Chem., 283, 2008
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4UFZ
 | | Synthesis of Novel NAD Dependant DNA Ligase Inhibitors via Negishi Cross-Coupling: Development of SAR and Resistance Studies | | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 5,7-bis(azanyl)-2-tert-butyl-4-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carbonitrile, DNA LIGASE | | Authors: | Murphy-Benenato, K.E, Boriack-Sjodin, P.A, Martinez-Botella, G, Carcanague, D, Gingipali, L, Gowravaram, M, Harang, J, Hale, M, Ioannidis, G, Jahic, H, Johnstone, M, Kutschke, A, Laganas, V.A, Loch, J, Oguto, H, Patel, S.J. | | Deposit date: | 2015-03-20 | | Release date: | 2015-10-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Negishi Cross-Coupling Enabled Synthesis of Novel Nad(+)-Dependent DNA Ligase Inhibitors and Sar Development.
Bioorg.Med.Chem.Lett., 25, 2015
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7OHE
 | | A self-complementary DNA dodecamer duplex contaning 5-hydroxymethylcitosine | | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*TP*CP*GP*AP*CP*GP*CP*G)-3') | | Authors: | Battistini, F, Dans, P.D, Terrazas, M, Castellazzi, C.L, Portella, G, Labrador, M, Villegas, N, Brun-Heath, I, Gonzalez, C, Orozco, M. | | Deposit date: | 2021-05-10 | | Release date: | 2021-11-03 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | The Impact of the HydroxyMethylCytosine epigenetic signature on DNA structure and function.
Plos Comput.Biol., 17, 2021
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7OHM
 | | A self-complementary DNA dodecamer duplex contaning 5-hydroxymethylcitosine | | Descriptor: | DNA (5'-D(*CP*GP*AP*(DH)P*GP*TP*CP*G)-3') | | Authors: | Battistini, F, Dans, P.D, Terrazas, M, Castellazzi, C.L, Portella, G, Labrador, M, Villegas, N, Brun-Heath, I, Gonzalez, C, Orozco, M. | | Deposit date: | 2021-05-11 | | Release date: | 2021-11-03 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | The Impact of the HydroxyMethylCytosine epigenetic signature on DNA structure and function.
Plos Comput.Biol., 17, 2021
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7OHJ
 | | A self-complementary DNA dodecamer duplex contaning 5-hydroxymethylcitosine | | Descriptor: | DNA (5'-D(*CP*GP*AP*CP*GP*TP*CP*G)-3') | | Authors: | Battistini, F, Dans, P.D, Terrazas, M, Castellazzi, C.L, Portella, G, Labrador, M, Villegas, N, Brun-Heath, I, Gonzalez, C, Orozco, M. | | Deposit date: | 2021-05-11 | | Release date: | 2021-11-03 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | The Impact of the HydroxyMethylCytosine epigenetic signature on DNA structure and function.
Plos Comput.Biol., 17, 2021
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7OGV
 | | A self-complementary DNA dodecamer duplex contaning 5-hydroxymethylcitosine | | Descriptor: | DNA (5'-D(*(P*GP*CP*GP*TP*(DH)P*GP*AP*CP*GP*CP*G-3') | | Authors: | Battistini, F, Dans, P.D, Terrazas, M, Castellazzi, C.L, Portella, G, Labrador, M, Villegas, N, Brun-Heath, I, Gonzalez, C, Orozco, M. | | Deposit date: | 2021-05-07 | | Release date: | 2021-11-03 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | The Impact of the HydroxyMethylCytosine epigenetic signature on DNA structure and function.
Plos Comput.Biol., 17, 2021
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6YAA
 | | Structure of the (SR) Ca2+-ATPase bound to the inhibitor compound CAD204520 and TNP-ATP | | Descriptor: | 4-[2-[(2~{R})-2-[3-propyl-6-(trifluoromethyloxy)-1~{H}-indol-2-yl]piperidin-1-yl]ethyl]morpholine, POTASSIUM ION, SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE-ADENINE-TRIPHOSPHATE, ... | | Authors: | Heit, S, Marchesini, M, Gherli, A, Montanaro, A, Patrizi, L, Sorrentino, C, Pagliaro, L, Rompietti, C, Kitara, S, Olesen, C.E, Moller, J.V, Savi, M, Bocchi, L, Vilella, R, Rizzi, F, Baglione, M, Rastelli, G, Loiacona, C, La Starza, R, Mecucci, C, Stegmair, K, Aversa, F, Stilli, D, Lund Winther, A.M, Sportoletti, P, Dalby-Brown, W, Roti, G, Bublitz, M. | | Deposit date: | 2020-03-11 | | Release date: | 2020-05-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Blockade of Oncogenic NOTCH1 with the SERCA Inhibitor CAD204520 in T Cell Acute Lymphoblastic Leukemia.
Cell Chem Biol, 27, 2020
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4HEJ
 | | Discovery of Selective and Potent Inhibitors of Gram-positive Bacterial Thymidylate Kinase (TMK): Compund 16 | | Descriptor: | 5-methyl-1-[(3S)-1-{3-[3-(trifluoromethyl)phenoxy]benzyl}piperidin-3-yl]pyrimidine-2,4(1H,3H)-dione, Thymidylate kinase | | Authors: | Martinez-Botella, G, Breen, J, Duffy, J, Dumas, J, Geng, B, Gowers, I, Green, O, Guler, S, Hentemann, M, Hernandez-Juan, F, Joseph-McCarthy, D, Kawatkar, S, Larsen, N, Lazari, O, Loch, J, Macritchie, J. | | Deposit date: | 2012-10-03 | | Release date: | 2012-10-24 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (TMK).
J.Med.Chem., 55, 2012
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4GFD
 | | Thymidylate kinase (TMK) from S. Aureus in complex with TK-666 | | Descriptor: | 2-(3-bromophenoxy)-4-{(1R)-3,3-dimethyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid, Thymidylate kinase | | Authors: | Olivier, N.B, Martinez-Botella, G, Keating, T. | | Deposit date: | 2012-08-03 | | Release date: | 2012-10-24 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | In Vivo Validation of Thymidylate Kinase (TMK) with a Rationally Designed, Selective Antibacterial Compound.
Acs Chem.Biol., 7, 2012
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8EV1
 | | Dual Modulators | | Descriptor: | (3aR,4S,9bS)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide, (3aS,4R,9bR)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide, Estrogen Receptor, ... | | Authors: | Tinivella, A, Nwachukwu, J.C, Angeli, A, Foschi, F, Benatti, A.L, Pinzi, L, Izard, T, Ferraroni, M, Rangarajan, E.S, Christodoulou, M, Passarella, D, Supuran, C, Nettles, K.W, Rastelli, G. | | Deposit date: | 2022-10-19 | | Release date: | 2022-12-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Design, synthesis, biological evaluation and crystal structure determination of dual modulators of carbonic anhydrases and estrogen receptors.
Eur.J.Med.Chem., 246, 2022
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8EV2
 | | Dual Modulators | | Descriptor: | (3aS,4R,9bR)-4-(2-chloro-4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide, (3~{a}~{R},4~{S},9~{b}~{S})-4-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,5,9~{b}-hexahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide, Estrogen receptor, ... | | Authors: | Tinivella, A, Nwachukwu, J.C, Angeli, A, Foschi, F, Benatti, A.L, Pinzi, L, Izard, T, Ferraroni, M, Rangarajan, E.S, Christodoulou, M, Passarella, D, Supuran, C, Nettles, K.W, Rastelli, G. | | Deposit date: | 2022-10-19 | | Release date: | 2022-12-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Design, synthesis, biological evaluation and crystal structure determination of dual modulators of carbonic anhydrases and estrogen receptors.
Eur.J.Med.Chem., 246, 2022
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2M8A
 | | 2'F-ANA/2'F-RNA alternated sequences | | Descriptor: | 2'F-RNA/2'F-ANA chimeric duplex | | Authors: | Martin-Pintado, N, Deleavey, G, Portella, G, Campos, R, Orozco, M, Damha, M, Gonzalez, C. | | Deposit date: | 2013-05-14 | | Release date: | 2013-11-27 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Backbone FCHO Hydrogen Bonds in 2'F-Substituted Nucleic Acids.
Angew.Chem.Int.Ed.Engl., 52, 2013
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2M84
 | | Structure of 2'F-RNA/2'F-ANA chimeric duplex | | Descriptor: | 2'F-RNA/2'F-ANA CHIMERIC DUPLEX | | Authors: | Martin-Pintado, N, Deleavey, G, Portella, G, Campos, R, Orozco, M, Damha, M, Gonzalez, C. | | Deposit date: | 2013-05-07 | | Release date: | 2013-11-27 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Backbone FCHO Hydrogen Bonds in 2'F-Substituted Nucleic Acids.
Angew.Chem.Int.Ed.Engl., 52, 2013
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6SUV
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2M1G
 | | Parallel human telomeric quadruplex containing 2'F-ANA substitutions | | Descriptor: | 5'-D(*TP*AP*GP*GP*GP*TP*TP*AP*(GFL)P*GP*GP*T)-3' | | Authors: | Martin-Pintado, N, Yahyaee-Anzahaee, M, Deleavey, G.F, Portella, G, Orozco, M, Damha, M.J, Gonzalez, C. | | Deposit date: | 2012-11-27 | | Release date: | 2013-05-08 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Dramatic effect of furanose c2' substitution on structure and stability: directing the folding of the human telomeric quadruplex with a single fluorine atom.
J.Am.Chem.Soc., 135, 2013
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2KP4
 | | Structure of 2'F-ANA/RNA hybrid duplex | | Descriptor: | DNA (5'-D(*(GFL)P*(CFL)P*(TAF)P*(A5L)P*(TAF)P*(A5L)P*(A5L)P*(TAF)P*(GFL)P*(GFL))-3'), RNA (5'-R(*CP*CP*AP*UP*UP*AP*UP*AP*GP*C)-3') | | Authors: | Gonzalez, C, Martin-Pintado, N, Watts, J, Gomez-Pinto, I, Dhama, M, Orozco, M, Schwartzentruber, J, Portella, G. | | Deposit date: | 2009-10-06 | | Release date: | 2010-02-09 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Differential stability of 2'F-ANA*RNA and ANA*RNA hybrid duplexes: roles of structure, pseudohydrogen bonding, hydration, ion uptake and flexibility.
Nucleic Acids Res., 38, 2010
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1OSF
 | | Human Hsp90 in complex with 17-desmethoxy-17-N,N-Dimethylaminoethylamino-Geldanamycin | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 17-DESMETHOXY-17-N,N-DIMETHYLAMINOETHYLAMINO-GELDANAMYCIN, ACETIC ACID, ... | | Authors: | Jez, J.M, Chen, J.C.-H, Rastelli, G, Stroud, R.M, Santi, D.V. | | Deposit date: | 2003-03-19 | | Release date: | 2003-05-27 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal Structure and Molecular Modeling of 17-DMAG in Complex with Human Hsp90
Chem.Biol., 10, 2003
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2KP3
 | | Structure of ANA-RNA hybrid duplex | | Descriptor: | RNA (5'-R(*(GAO)P*(CAR)P*(UAR)P*(A5O)P*(UAR)P*(A5O)P*(A5O)P*(UAR)P*(GAO)P*(GAO))-3'), RNA (5'-R(*CP*CP*AP*UP*UP*AP*UP*AP*GP*C)-3') | | Authors: | Gonzalez, C, Martn-Pintado, N, Watts, J, Gomez-Pinto, I, Dhama, M, Orozco, M, Schwartzentruber, J, Portella, G. | | Deposit date: | 2009-10-06 | | Release date: | 2010-02-09 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Differential stability of 2'F-ANA*RNA and ANA*RNA hybrid duplexes: roles of structure, pseudohydrogen bonding, hydration, ion uptake and flexibility.
Nucleic Acids Res., 38, 2010
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