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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298D
 | | TARGETING THE MINOR GROOVE OF DNA: CRYSTAL STRUCTURES OF TWO COMPLEXES BETWEEN FURAN DERIVATIVES OF BERENIL AND THE DNA DODECAMER D(CGCGAATTCGCG)2 | | Descriptor: | 2,5-BIS{[4-(N-ISOPROPYL)DIAMINOMETHYL]PHENYL}FURAN, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3') | | Authors: | Trent, J.O, Clark, G.R, Kumar, A, Wilson, W.D, Boykin, D.W, Hall, J.E, Tidwell, R.R, Blagburn, B.L, Neidle, S. | | Deposit date: | 1996-10-10 | | Release date: | 1996-12-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Targeting the minor groove of DNA: crystal structures of two complexes between furan derivatives of berenil and the DNA dodecamer d(CGCGAATTCGCG)2.
J.Med.Chem., 39, 1996
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1IDT
 | | STRUCTURAL STUDIES ON A PRODRUG-ACTIVATING SYSTEM-CB1954 AND FMN-DEPENDENT NITROREDUCTASE | | Descriptor: | 5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE, FLAVIN MONONUCLEOTIDE, MINOR FMN-DEPENDENT NITROREDUCTASE | | Authors: | Johansson, E, Parkinson, G.N, Denny, W.A, Neidle, S. | | Deposit date: | 2001-04-05 | | Release date: | 2003-09-16 | | Last modified: | 2023-08-09 | | 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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303D
 | | META-HYDROXY ANALOGUE OF HOECHST 33258 ('HYDROXYL OUT' 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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360D
 | | STRUCTURE OF 2,5-BIS{[4-(N-ETHYLAMIDINO)PHENYL]}FURAN COMPLEXED TO 5'-D(CPGPCPGPAPAPTPTPCPGPCPG)-3'. A MINOR GROOVE DRUG COMPLEX, SHOWING PATTERNS OF GROOVE HYDRATION | | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION, N,N'-(furan-2,5-diylbis{benzene-4,1-diyl[(Z)-aminomethylylidene]})diethanaminium | | Authors: | Guerri, A, Simpson, I.J, Neidle, S. | | Deposit date: | 1997-10-29 | | Release date: | 1998-07-16 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Visualisation of extensive water ribbons and networks in a DNA minor-groove drug complex.
Nucleic Acids Res., 26, 1998
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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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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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1VZK
 | | A Thiophene Based Diamidine Forms a "Super" AT Binding Minor Groove Agent | | Descriptor: | 2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-THIENYL)-1H-BENZIMIDAZOLE-6- CARBOXIMIDAMIDE DIHYDROCHLORIDE, 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP *CP*G)-3', MAGNESIUM ION | | Authors: | Mallena, S, Lee, M.P.H, Bailly, C, Neidle, S, Kumar, A, Boykin, D.W, Wilson, W.D. | | Deposit date: | 2004-05-20 | | Release date: | 2004-10-25 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Thiophene-Based Diamidine Forms a "Super" at Binding Minor Groove Agent
J.Am.Chem.Soc., 142, 2004
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1L1H
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2GWQ
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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
 | | 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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1LP7
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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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1M6F
 | | Strong Binding in the DNA Minor Groove by an Aromatic Diamidine With a Shape That Does Not Match the Curvature of the Groove | | Descriptor: | 3-[C-[N'-(3-CARBAMIMIDOYL-BENZYLIDENIUM)-HYDRAZINO]-[[AMINOMETHYLIDENE]AMINIUM]-IMINOMETHYL]-BENZAMIDINIUM, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION | | Authors: | Nguyen, B, Lee, M.P.H, Hamelberg, D, Joubert, A, Bailly, C, Brun, R, Neidle, S, Wilson, W.D. | | Deposit date: | 2002-07-16 | | Release date: | 2002-11-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Strong Binding in the DNA Minor Groove by an Aromatic Diamidine With a Shape That Does Not Match the Curvature of the Groove
J.Am.Chem.Soc., 124, 2002
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3UYH
 | | Crystal structure of an intramolecular human telomeric DNA G-quadruplex bound by the naphthalene diimide compound, MM41 | | Descriptor: | 4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}-2,7-bis[3-(morpholin-4-yl)propyl]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone, POTASSIUM ION, human telomeric DNA sequence | | Authors: | Collie, G.W, Neidle, S. | | Deposit date: | 2011-12-06 | | Release date: | 2013-01-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-based design and evaluation of naphthalene diimide g-quadruplex ligands as telomere targeting agents in pancreatic cancer cells.
J.Med.Chem., 56, 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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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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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
 | | 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
 | | 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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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
 | | 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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