1O0K
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![BU of 1o0k by Molmil](/molmil-images/mine/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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1QBG
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![BU of 1qbg by Molmil](/molmil-images/mine/1qbg) | CRYSTAL STRUCTURE OF HUMAN DT-DIAPHORASE (NAD(P)H OXIDOREDUCTASE) | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NAD(P)H DEHYDROGENASE [QUINONE] 1 | Authors: | Skelly, J.V, Sanderson, M.R, Suter, D.A, Baumann, U, Gregory, D.S, Bennett, M, Hobbs, S.M, Neidle, S. | Deposit date: | 1999-04-20 | Release date: | 2000-04-24 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of human DT-diaphorase: a model for interaction with the cytotoxic prodrug 5-(aziridin-1-yl)-2,4-dinitrobenzamide (CB1954). J.Med.Chem., 42, 1999
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232D
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![BU of 232d by Molmil](/molmil-images/mine/232d) | |
263D
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![BU of 263d by Molmil](/molmil-images/mine/263d) | ISOHELICITY AND PHASING IN DRUG-DNA SEQUENCE RECOGNITION: CRYSTAL STRUCTURE OF A TRIS(BENZIMIDAZOLE)-OLIGONUCLEOTIDE COMPLEX | Descriptor: | 2''-(4-METHOXYPHENYL)-5-(3-AMINO-1-PYRROLIDINYL)-2,5',2',5''-TRI-BENZIMIDAZOLE, DNA (5'-D(*CP*GP*CP*AP*AP*AP*TP*TP*TP*GP*CP*G)-3') | Authors: | Clark, G.R, Gray, E.J, Neidle, S, Li, Y.-H, Leupin, W. | Deposit date: | 1996-09-27 | Release date: | 1996-10-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Isohelicity and phasing in drug--DNA sequence recognition: crystal structure of a tris(benzimidazole)--oligonucleotide complex. Biochemistry, 35, 1996
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311D
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![BU of 311d by Molmil](/molmil-images/mine/311d) | THE ROLE OF HYDROGEN BONDING IN MINOR-GROOVE DRUG-DNA RECOGNITION. STRUCTURE OF A BIS-AMIDINIUM DERIVATIVE OF HOECHST 33258 COMPLEXED TO THE DODECANUCLEOTIDE D(CGCGAATTCGCG)2 | Descriptor: | 5-AMIDINO-2-[2-(4-AMIDINOPHENYL)-5-BENZIMIDAZOLYL]BENZIMIDAZOLE, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3') | Authors: | Clark, G.R, Boykin, D.W, Czarny, A, Neidle, S. | Deposit date: | 1997-02-04 | Release date: | 1997-02-11 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of a bis-amidinium derivative of hoechst 33258 complexed to dodecanucleotide d(CGCGAATTCGCG)2: the role of hydrogen bonding in minor groove drug-DNA recognition. Nucleic Acids Res., 25, 1997
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3NYP
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![BU of 3nyp by Molmil](/molmil-images/mine/3nyp) | |
3CDM
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![BU of 3cdm by Molmil](/molmil-images/mine/3cdm) | Structural adaptation and conservation in quadruplex-drug recognition | Descriptor: | 2,7-bis[3-(dimethylamino)propyl]-4,9-bis[(3-hydroxypropyl)amino]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone, DNA (5'-D(*DT*DAP*DGP*DGP*DGP*DTP*DTP*DAP*DGP*DGP*DGP*DTP*DTP*DAP*DGP*DGP*DGP*DTP*DTP*DAP*DGP*DGP*DG)-3'), POTASSIUM ION | Authors: | Parkinson, G.N, Neidle, S. | Deposit date: | 2008-02-27 | Release date: | 2008-09-23 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Topology conservation and loop flexibility in quadruplex-drug recognition: crystal structures of inter- and intramolecular telomeric DNA quadruplex-drug complexes J.Mol.Biol., 381, 2008
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3CE5
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![BU of 3ce5 by Molmil](/molmil-images/mine/3ce5) | A bimolecular parallel-stranded human telomeric quadruplex in complex with a 3,6,9-trisubstituted acridine molecule BRACO19 | Descriptor: | 9-[4-(n,n-dimethylamino)phenylamino]-3,6-bis(3-pyrrolidinopropionamido) acridine, DNA (5'-D(*DTP*DAP*DGP*DGP*DGP*DTP*DTP*DAP*DGP*DGP*DGP*DT)-3'), POTASSIUM ION | Authors: | Campbell, N.H, Parkinson, G.N, Reszka, A.P, Neidle, S. | Deposit date: | 2008-02-28 | Release date: | 2008-05-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis of DNA quadruplex recognition by an acridine drug. J.Am.Chem.Soc., 130, 2008
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3CCO
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![BU of 3cco by Molmil](/molmil-images/mine/3cco) | Structural adaptation and conservation in quadruplex-drug recognition | Descriptor: | 2,7-bis[3-(dimethylamino)propyl]-4,9-bis[(3-hydroxypropyl)amino]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone, DNA (5'-D(*DTP*DAP*DGP*DGP*DGP*DTP*DTP*DAP*DGP*DGP*DGP*DT)-3'), POTASSIUM ION, ... | Authors: | Parkinson, G.N, Neidle, S. | Deposit date: | 2008-02-26 | Release date: | 2008-09-23 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Topology conservation and loop flexibility in quadruplex-drug recognition: crystal structures of inter- and intramolecular telomeric DNA quadruplex-drug complexes J.Mol.Biol., 381, 2008
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3QXR
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![BU of 3qxr by Molmil](/molmil-images/mine/3qxr) | |
3QSC
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![BU of 3qsc by Molmil](/molmil-images/mine/3qsc) | The first crystal structure of a human telomeric G-quadruplex DNA bound to a metal-containing ligand (a copper complex) | Descriptor: | 5'-D(*AP*GP*GP*GP*TP*(BRU)P*AP*GP*GP*GP*TP*T)-3', POTASSIUM ION, [2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappaN)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenolato-kappaO}(2-)]copper (II) | Authors: | Campbell, N.H, Abd Karim, N.H, Parkinson, G.N, Vilar, R, Neidle, S. | Deposit date: | 2011-02-21 | Release date: | 2011-12-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Molecular basis of structure-activity relationships between salphen metal complexes and human telomeric DNA quadruplexes. J.Med.Chem., 55, 2012
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3QSF
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![BU of 3qsf by Molmil](/molmil-images/mine/3qsf) | The first crystal structure of a human telomeric G-quadruplex DNA bound to a metal-containing ligand (a nickel complex) | Descriptor: | 5'-D(*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*T)-3', POTASSIUM ION, [2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappaN)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenolato-kappa O}(2-)]nickel (II) | Authors: | Campbell, N.H, Abd Karim, N.H, Parkinson, G.N, Vilar, R, Neidle, S. | Deposit date: | 2011-02-21 | Release date: | 2011-12-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Molecular basis of structure-activity relationships between salphen metal complexes and human telomeric DNA quadruplexes. J.Med.Chem., 55, 2012
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302D
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![BU of 302d by Molmil](/molmil-images/mine/302d) | META-HYDROXY ANALOGUE OF HOECHST 33258 ('HYDROXYL IN' CONFORMATION) BOUND TO D(CGCGAATTCGCG)2 | Descriptor: | 3-[5-[5-(4-METHYL-PIPERAZIN-1-YL)-1H-IMIDAZO[4,5-B]PYRIDIN-2-YL]-BENZIMIDAZOL-2-YL]-PHENOL, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION | Authors: | Clark, G.R, Squire, C.J, Gray, E.J, Leupin, W, Neidle, S. | Deposit date: | 1996-06-26 | Release date: | 1997-01-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Designer DNA-binding drugs: the crystal structure of a meta-hydroxy analogue of Hoechst 33258 bound to d(CGCGAATTCGCG)2. Nucleic Acids Res., 24, 1996
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335D
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![BU of 335d by Molmil](/molmil-images/mine/335d) | |
3NZ7
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![BU of 3nz7 by Molmil](/molmil-images/mine/3nz7) | |
3EM2
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![BU of 3em2 by Molmil](/molmil-images/mine/3em2) | A bimolecular anti-parallel-stranded Oxytricha nova telomeric quadruplex in complex with a 3,6-disubstituted acridine BSU-6038 | Descriptor: | 3,6-Bis[(3-morpholinopropionamido)] acridine, 5'-D(*DGP*DGP*DGP*DGP*DTP*DTP*DTP*DTP*DGP*DGP*DGP*DG)-3', POTASSIUM ION | Authors: | Campbell, N.H, Parkinson, G, Neidle, S. | Deposit date: | 2008-09-23 | Release date: | 2008-10-14 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Selectivity in Ligand Recognition of G-Quadruplex Loops. Biochemistry, 48, 2009
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4AH1
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![BU of 4ah1 by Molmil](/molmil-images/mine/4ah1) | CRYSTAL STRUCTURE OF THE DB 921-D(CGCAAATTTGCG)2 COMPLEX AT 1.42 A RESOLUTION | Descriptor: | 2-(4'-AMIDINOBIPHENYL-4-YL)-1H-BENZIMIDAZOLE-5-AMIDINE, 5'-D(*CP*GP*CP*AP*AP*AP*TP*TP*TP*GP*CP*GP)-3', MAGNESIUM ION | Authors: | Munnur, D.G, Mitchell, E.P, Forsyth, V.T, Teixeira, S.C.M, Neidle, S. | Deposit date: | 2012-02-02 | Release date: | 2013-01-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | A Detailed Study of Water Network in the Minor Groove of D(Cgcgaattcgcg)2 and D(Cgcaaatttgcg)2 in Presence of Linear Groove Binders To be Published
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4AH0
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![BU of 4ah0 by Molmil](/molmil-images/mine/4ah0) | CRYSTAL STRUCTURE OF THE DB 985-D(CGCAAATTTGCG)2 COMPLEX AT 1.20 A RESOLUTION | Descriptor: | 2-(4'-CARBAMIMIDOYL-2'-HYDROXYBIPHENYL-4-YL)-1H-BENZIMIDAZOLE-5-CARBOXIMIDAMIDE, 5'-D(*CP*GP*CP*AP*AP*AP*TP*TP*TP*GP*CP*GP)-3', MAGNESIUM ION | Authors: | Munnur, D.G, Mitchell, E.P, Forsyth, V.T, Teixeira, S.C.M, Neidle, S. | Deposit date: | 2012-02-02 | Release date: | 2013-01-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | A Detailed Study of Water Network in the Minor Groove of D(Cgcgaattcgcg)2 and D(Cgcaaatttgcg)2 in Presence of Linear Groove Binders To be Published
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4AGZ
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![BU of 4agz by Molmil](/molmil-images/mine/4agz) | CRYSTAL STRUCTURE OF THE DB 985-D(CGCGAATTCGCG)2 COMPLEX AT 1.25 A RESOLUTION. | Descriptor: | 2-(4'-CARBAMIMIDOYL-2'-HYDROXYBIPHENYL-4-YL)-1H-BENZIMIDAZOLE-5-CARBOXIMIDAMIDE, 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*GP)-3', MAGNESIUM ION | Authors: | Munnur, D.G, Mitchell, E.P, Forsyth, V.T, Teixeira, S.C.M, Neidle, S. | Deposit date: | 2012-02-02 | Release date: | 2013-01-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | A Detailed Study of Water Network in the Minor Groove of D(Cgcgaattcgcg)2 and D(Cgcaaatttgcg)2 in Presence of Linear Groove Binders To be Published
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446D
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![BU of 446d by Molmil](/molmil-images/mine/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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459D
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![BU of 459d by Molmil](/molmil-images/mine/459d) | DNA MINOR-GROOVE RECOGNITION OF A TRIS-BENZIMIDAZOLE DRUG | Descriptor: | 2''-(4-METHOXYPHENYL)-5-(3-AMINO-1-PYRROLIDINYL)-2,5',2',5''-TRI-BENZIMIDAZOLE, DNA (5'-D(*CP*GP*(CBR)P*AP*TP*AP*TP*TP*TP*GP*CP*G)-3'), DNA (5'-D(*CP*GP*CP*AP*AP*AP*TP*AP*TP*GP*CP*G)-3') | Authors: | Aymami, J, Nunn, C.M, Neidle, S. | Deposit date: | 1999-03-10 | Release date: | 1999-06-28 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | DNA minor groove recognition of a non-self-complementary AT-rich sequence by a tris-benzimidazole ligand. Nucleic Acids Res., 27, 1999
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458D
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![BU of 458d by Molmil](/molmil-images/mine/458d) | |
166D
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![BU of 166d by Molmil](/molmil-images/mine/166d) | |
3U08
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![BU of 3u08 by Molmil](/molmil-images/mine/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
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![BU of 3u05 by Molmil](/molmil-images/mine/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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