1OOQ
| Nitroreductase from e-coli in complex with the inhibitor dicoumarol | Descriptor: | BISHYDROXY[2H-1-BENZOPYRAN-2-ONE,1,2-BENZOPYRONE], FLAVIN MONONUCLEOTIDE, Oxygen-insensitive NAD(P)H nitroreductase | Authors: | Johansson, E, Parkinson, G.N, Denny, W.A, Neidle, S. | Deposit date: | 2003-03-04 | Release date: | 2003-04-02 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Studies on the Nitroreductase Prodrug-Activating System. Crystal Structures of Complexes with the Inhibitor Dicoumarol and Dinitrobenzamide Prodrugs and of the Enzyme Active Form J.Med.Chem., 46, 2003
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2GWE
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2GWQ
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2B0K
| Crystal structure of the DB921-D(CGCGAATTCGCG)2 complex. | Descriptor: | 2-(4'-AMIDINOBIPHENYL-4-YL)-1H-BENZIMIDAZOLE-5-AMIDINE, 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', MAGNESIUM ION | Authors: | Miao, Y, Lee, M.P, Parkinson, G.N, Batista-Parra, A, Ismail, M.A, Neidle, S, Boykin, D.W, Wilson, W.D. | Deposit date: | 2005-09-14 | Release date: | 2005-11-22 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Out-of-Shape DNA Minor Groove Binders: Induced Fit Interactions of Heterocyclic Dications with the DNA Minor Groove. Biochemistry, 44, 2005
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2GW0
| A D(TGGGGT)- sodium and calcium complex. | Descriptor: | 5'-D(*TP*GP*GP*GP*GP*T)-3', CALCIUM ION, SODIUM ION | Authors: | Lee, M.P.H, Parkinson, G.N, Neidle, S. | Deposit date: | 2006-05-03 | Release date: | 2007-05-15 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Observation of the coexistence of sodium and calcium ions in a DNA G-quadruplex ion channel. J.Am.Chem.Soc., 129, 2007
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2GVR
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2GYX
| Crystal structure of DB884- D(CGCGAATTCGCG)2 complex at 1.86 A resolution. | Descriptor: | 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', MAGNESIUM ION, N,N'-(1H-PYRROLE-2,5-DIYLDI-4,1-PHENYLENE)DIBENZENECARBOXIMIDAMIDE | Authors: | Lee, M.P.H, Neidle, S. | Deposit date: | 2006-05-10 | Release date: | 2007-05-22 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Induced fit conformational changes of a "reversed amidine" heterocycle: optimized interactions in a DNA minor groove complex. J.Am.Chem.Soc., 129, 2007
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252D
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2AVJ
| G4(Br)UTTG4 dimeric quadruplex | Descriptor: | 5'-D(*GP*GP*GP*GP*(BRU)P*TP*TP*GP*GP*GP*G)-3', CACODYLATE ION, POTASSIUM ION | Authors: | Hazel, P, Parkinson, G.N, Neidle, S. | Deposit date: | 2005-08-30 | Release date: | 2006-03-28 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Topology variation and loop structural homology in crystal and simulated structures of a bimolecular DNA quadruplex. J.Am.Chem.Soc., 128, 2006
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3U0U
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3U2N
| Crystal structure of DNA(CGCGAATTCGCG)2 at 1.25 angstroms | Descriptor: | 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', MAGNESIUM ION | Authors: | Wei, D.G, Neidle, S. | Deposit date: | 2011-10-04 | Release date: | 2013-04-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Small-molecule binding to the DNA minor groove is mediated by a conserved water cluster. J.Am.Chem.Soc., 135, 2013
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3U08
| Crystal structure of DB1963-D(CGCGAATTCGCG)2 complex at 1.25 A resolution | Descriptor: | 4'-(5-carbamimidoyl-1H-benzimidazol-2-yl)biphenyl-4-carboxamide, 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', MAGNESIUM ION | Authors: | Wei, D.G, Neidle, S. | Deposit date: | 2011-09-28 | Release date: | 2012-09-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Small-molecule binding to the DNA minor groove is mediated by a conserved water cluster. J.Am.Chem.Soc., 135, 2013
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3U05
| Crystal structure of DB1804-D(CGCGAATTCGCG)2 complex | Descriptor: | 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', 6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4'-(1,4,5,6-tetrahydropyrimidin-2-yl)biphenyl-4-yl]-1H-indole, MAGNESIUM ION | Authors: | Wei, D.G, Neidle, S. | Deposit date: | 2011-09-28 | Release date: | 2012-09-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Small-molecule binding to the DNA minor groove is mediated by a conserved water cluster. J.Am.Chem.Soc., 135, 2013
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458D
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446D
| STRUCTURE OF THE OLIGONUCLEOTIDE D(CGTATATACG) AS A SITE SPECIFIC COMPLEX WITH NICKEL IONS | Descriptor: | DNA (5'-D(*CP*GP*TP*AP*TP*AP*TP*AP*CP*G)-3'), NICKEL (II) ION | Authors: | Abrescia, N.G.A, Malinina, L, Gonzaga, L.F, Huynh-Dinh, T, Neidle, S, Subirana, J.A. | Deposit date: | 1999-01-15 | Release date: | 1999-03-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure of the oligonucleotide d(CGTATATACG) as a site-specific complex with nickel ions. Nucleic Acids Res., 27, 1999
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1LP7
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1O0K
| Structure of the First Parallel DNA Quadruplex-drug Complex | Descriptor: | 5'-D(*TP*GP*GP*GP*GP*T)-3', DAUNOMYCIN, SODIUM ION | Authors: | Clark, G.R, Pytel, P.D, Squire, C.J, Neidle, S. | Deposit date: | 2003-02-22 | Release date: | 2003-04-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Structure of the First Parallel DNA Quadruplex-drug Complex J.Am.Chem.Soc., 125, 2003
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237D
| CRYSTAL STRUCTURE OF A DNA DECAMER SHOWING A NOVEL PSEUDO FOUR-WAY HELIX-HELIX JUNCTION | Descriptor: | DNA (5'-D(*CP*GP*CP*AP*AP*TP*TP*GP*CP*G)-3') | Authors: | Spink, N, Nunn, C.M, Vojtechovsky, J, Berman, H.M, Neidle, S. | Deposit date: | 1995-09-28 | Release date: | 1996-03-22 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of a DNA decamer showing a novel pseudo four-way helix-helix junction. Proc.Natl.Acad.Sci.USA, 92, 1995
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281D
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296D
| SEQUENCE-DEPENDENT EFFECTS IN DRUG-DNA INTERACTION: THE CRYSTAL STRUCTURE OF HOECHST 33258 BOUND TO THE D(CGCAAATTTGCG)2 DUPLEX | Descriptor: | 2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE, DNA (5'-D(*CP*GP*CP*AP*AP*AP*TP*TP*TP*GP*CP*G)-3') | Authors: | Spink, N, Brown, D.G, Skelly, J.V, Neidle, S. | Deposit date: | 1994-07-21 | Release date: | 1996-12-04 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Sequence-dependent effects in drug-DNA interaction: the crystal structure of Hoechst 33258 bound to the d(CGCAAATTTGCG)2 duplex. Nucleic Acids Res., 22, 1994
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295D
| CRYSTAL AND SOLUTION STRUCTURES OF THE OLIGONUCLEOTIDE D(ATGCGCAT)2: A COMBINED X-RAY AND NMR STUDY | Descriptor: | DNA (5'-D(*AP*TP*GP*CP*GP*CP*AP*T)-3') | Authors: | Clark, G.R, Brown, D.G, Sanderson, M.R, Chwalinski, T, Neidle, S, Veal, J.M, Jones, R.L, Wilson, W.D, Zon, G, Garman, E, Stuart, D.I. | Deposit date: | 1991-05-28 | Release date: | 1996-12-04 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal and solution structures of the oligonucleotide d(ATGCGCAT)2: a combined X-ray and NMR study. Nucleic Acids Res., 18, 1990
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261D
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2AVH
| G4T3G4 dimeric quadruplex structure | Descriptor: | 5'-D(*GP*GP*GP*GP*TP*TP*TP*GP*GP*GP*G)-3', POTASSIUM ION | Authors: | Hazel, P, Parkinson, G.N, Neidle, S. | Deposit date: | 2005-08-30 | Release date: | 2006-03-28 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Topology variation and loop structural homology in crystal and simulated structures of a bimolecular DNA quadruplex. J.Am.Chem.Soc., 128, 2006
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2DBE
| CRYSTAL STRUCTURE OF A BERENIL-DODECANUCLEOTIDE COMPLEX: THE ROLE OF WATER IN SEQUENCE-SPECIFIC LIGAND BINDING | Descriptor: | BERENIL, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3') | Authors: | Brown, D.G, Sanderson, M.R, Skelly, J.V, Jenkins, T.C, Brown, T, Garman, E, Stuart, D.I, Neidle, S. | Deposit date: | 1990-03-19 | Release date: | 1991-07-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of a berenil-dodecanucleotide complex: the role of water in sequence-specific ligand binding. EMBO J., 9, 1990
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2HRI
| A parallel stranded human telomeric quadruplex in complex with the porphyrin TMPyP4 | Descriptor: | (1Z,4Z,9Z,15Z)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin, 5'-D(*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*G)-3', POTASSIUM ION | Authors: | Parkinson, G.N, Ghosh, R, Neidle, S. | Deposit date: | 2006-07-20 | Release date: | 2007-05-08 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Structural basis for binding of porphyrin to human telomeres. Biochemistry, 46, 2007
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