1JPQ
 
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1JRN
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2NLM
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3NYP
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3NZ7
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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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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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1OO6
 | | Nitroreductase from e-coli in complex with the dinitrobenzamide prodrug SN23862 | | Descriptor: | 5-[BIS-2(CHLORO-ETHYL)-AMINO]-2,4-DINTRO-BENZAMIDE, FLAVIN MONONUCLEOTIDE, Oxygen-insensitive NAD(P)H nitroreductase | | Authors: | Johansson, E, Parkinson, G.N, Denny, W.A, Neidle, S. | | Deposit date: | 2003-03-03 | | Release date: | 2003-04-08 | | 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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1OO5
 | | Studies on the Nitroreductase Prodrug-Activating System. Crystal Structures of the Enzyme Active Form and Complexes with the Inhibitor Dicoumarol and Dinitrobenzamide Prodrugs | | Descriptor: | FLAVIN MONONUCLEOTIDE, Oxygen-insensitive NAD(P)H nitroreductase | | Authors: | Johansson, E, Parkinson, G.N, Denny, W.A, Neidle, S. | | Deposit date: | 2003-03-03 | | Release date: | 2003-04-08 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.5 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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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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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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1OON
 | | Nitroreductase from e-coli in complex with the dinitrobenzamide prodrug SN27217 | | Descriptor: | 2,4-DINITRO,5-[BIS(2-BROMOETHYL)AMINO]-N-(2',3'-DIOXOPROPYL)BENZAMIDE, 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: | 2003-04-08 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.49 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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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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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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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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3QXR
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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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4DA3
 | | Crystal structure of an intramolecular human telomeric DNA G-quadruplex 21-mer 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, DNA (5'-D(*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*G)-3'), POTASSIUM ION | | Authors: | Collie, G.W, Neidle, S. | | Deposit date: | 2012-01-12 | | Release date: | 2013-01-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.4 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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