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PDB: 37 results

3UXH
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Design, Synthesis and Biological Evaluation of Potetent Quinoline and Pyrroloquinoline Ammosamide Analogues as Inhibitors of Quinone Reductase 2
Descriptor: 6,8-diamino-7-chloro-1-methyl-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ...
Authors:Cushman, M, Mesecar, A.D, Fanwick, P.E, Narasimha, R, Jensen, K.C.
Deposit date:2011-12-05
Release date:2012-01-18
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Design, synthesis, and biological evaluation of potent quinoline and pyrroloquinoline ammosamide analogues as inhibitors of quinone reductase 2.
J.Med.Chem., 55, 2012
4V7G
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Crystal Structure of Lumazine Synthase from Bacillus Anthracis
Descriptor: 6,7-dimethyl-8-ribityllumazine synthase, PHOSPHATE ION
Authors:Morgunova, E, Illarionov, B, Saller, S, Popov, A, Sambaiah, T, Bacher, A, Cushman, M, Fischer, M, Ladenstein, R.
Deposit date:2009-09-16
Release date:2014-07-09
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Structural study and thermodynamic characterization of inhibitor binding to lumazine synthase from Bacillus anthracis.
Acta Crystallogr.,Sect.D, 66, 2010
2VI5
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LUMAZINE SYNTHASE FROM MYCOBACTERIUM TUBERCULOSIS BOUND TO N-6-(ribitylamino)pyrimidine-2,4(1H,3H)-dione-5-yl-propionamide
Descriptor: 1-deoxy-1-{[(5S)-2,6-dioxo-5-(propanoylamino)-1,2,5,6-tetrahydropyrimidin-4-yl]amino}-D-ribitol, 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE, PHOSPHATE ION, ...
Authors:Morgunova, E, Zhang, Y, Jin, G, Illarionov, B, Bacher, A, Fischer, M, Cushman, M, Ladenstein, R.
Deposit date:2007-11-27
Release date:2008-04-08
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:A New Series of N-[2,4-Dioxo-6-D-Ribitylamino-1,2, 3,4-Tetrahydropyrimidin-5-Yl]Oxalamic Acid Derivatives as Inhibitors of Lumazine Syntase and Riboflavin Synthase: Design, Synthesis, Biochemical Evaluation, Crystallography and Mechanistic Implications.
J.Org.Chem., 73, 2008
2JFB
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3D Structure of Lumazine Synthase from Candida albicans
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE, PHOSPHATE ION
Authors:Morgunova, E, Fischer, M, Cushman, M, Bacher, A, Ladenstein, R.
Deposit date:2007-01-30
Release date:2007-05-01
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Lumazine Synthase from Candida Albicans as an Anti- Fungal Target Enzyme: Structural and Biochemical Basis for Drug Design.
J.Biol.Chem., 282, 2007
1EJB
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LUMAZINE SYNTHASE FROM SACCHAROMYCES CEREVISIAE
Descriptor: 5-(6-D-RIBITYLAMINO-2,4-DIHYDROXYPYRIMIDIN-5-YL)-1-PENTYL-PHOSPHONIC ACID, LUMAZINE SYNTHASE
Authors:Meining, W, Mortl, S, Fischer, M, Cushman, M, Bacher, A, Ladenstein, R.
Deposit date:2000-03-02
Release date:2001-03-02
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:The atomic structure of pentameric lumazine synthase from Saccharomyces cerevisiae at 1.85 A resolution reveals the binding mode of a phosphonate intermediate analogue.
J.Mol.Biol., 299, 2000
3UXE
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Design, Synthesis and Biological Evaluation of Potent Quinoline and Pyrroloquinoline Ammosamide Analogues as Inhibitors for Quinone Reductase 2
Descriptor: 8-amino-7-chloro-1-methyl-6-(methylideneamino)-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ...
Authors:Reddy, N.P, Jensen, K.C, Mesecar, A.D, Fanwick, P.E, Cushman, M.
Deposit date:2011-12-05
Release date:2012-01-18
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Design, synthesis, and biological evaluation of potent quinoline and pyrroloquinoline ammosamide analogues as inhibitors of quinone reductase 2.
J.Med.Chem., 55, 2012
3G5M
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Synthesis of Casimiroin and Optimization of Its Quinone Reductase 2 and Aromatase Inhibitory activity
Descriptor: 6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ...
Authors:Maiti, A, Sturdy, M, Marler, L, Pegan, S.D, Mesecar, A.D, Pezzuto, J.M, Cushman, M.
Deposit date:2009-02-05
Release date:2009-03-24
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Synthesis of casimiroin and optimization of its quinone reductase 2 and aromatase inhibitory activities.
J.Med.Chem., 52, 2009
3GAM
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Synthesis of Casimiroin and Optimization of Its Quinone Reductase 2 and Aromatase Inhibitory activity
Descriptor: 5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ...
Authors:Sturdy, M, Pegan, S.D, Maiti, A, Marler, L, Mesecar, A.D, Pezzuto, J.M, Cushman, M.
Deposit date:2009-02-17
Release date:2009-03-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Synthesis of casimiroin and optimization of its quinone reductase 2 and aromatase inhibitory activities.
J.Med.Chem., 52, 2009
2B99
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Crystal Structure of an archaeal pentameric riboflavin synthase Complex with a Substrate analog inhibitor
Descriptor: 6,7-DIOXO-5H-8-RIBITYLAMINOLUMAZINE, Riboflavin synthase
Authors:Ramsperger, A, Augustin, M, Schott, A.K, Gerhardt, S, Krojer, T, Eisenreich, W, Illarionov, B, Cushman, M, Bacher, A, Huber, R, Fischer, M.
Deposit date:2005-10-11
Release date:2005-11-08
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Crystal Structure of an Archaeal Pentameric Riboflavin Synthase in Complex with a Substrate Analog Inhibitor: stereochemical implications
J.Biol.Chem., 281, 2006
2B98
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Crystal Structure of an archaeal pentameric riboflavin synthase
Descriptor: Riboflavin synthase
Authors:Ramsperger, A, Augustin, M, Schott, A.K, Gerhardt, S, Krojer, T, Eisenreich, W, Illarionov, B, Cushman, M, Bacher, A, Huber, R, Fischer, M.
Deposit date:2005-10-11
Release date:2005-11-08
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal Structure of an Archaeal Pentameric Riboflavin Synthase in Complex with a Substrate Analog Inhibitor: stereochemical implications
J.Biol.Chem., 281, 2006
1W29
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Lumazine Synthase from Mycobacterium tuberculosis bound to 3-(1,3,7- trihydro-9-D-ribityl-2,6,8-purinetrione-7-yl)butane 1-phosphate
Descriptor: (4S,5S)-1,2-DITHIANE-4,5-DIOL, 4-{2,6,8-TRIOXO-9-[(2R,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}BUTYL DIHYDROGEN PHOSPHATE, 4-{2,6,8-TRIOXO-9-[(2S,3R,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}BUTYL DIHYDROGEN PHOSPHATE, ...
Authors:Morgunova, E, Meining, W, Illarionov, B, Haase, I, Fischer, M, Cushman, M, Bacher, A, Ladenstein, R.
Deposit date:2004-07-01
Release date:2005-03-03
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal Structure of Lumazine Synthase from Mycobacterium Tuberculosis as a Target for Rational Drug Design: Binding Mode of a New Class of Purinetrione Inhibitors(,)
Biochemistry, 44, 2005
2A58
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Structure of 6,7-Dimethyl-8-ribityllumazine synthase from Schizosaccharomyces pombe mutant W27Y with bound riboflavin
Descriptor: 6,7-dimethyl-8-ribityllumazine synthase, PHOSPHATE ION, RIBOFLAVIN
Authors:Koch, M, Breithaupt, C, Gerhardt, S, Haase, I, Weber, S, Cushman, M, Huber, R, Bacher, A, Fischer, M.
Deposit date:2005-06-30
Release date:2005-07-19
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural basis of charge transfer complex formation by riboflavin bound to 6,7-dimethyl-8-ribityllumazine synthase
Eur.J.Biochem., 271, 2004
2A57
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Structure of 6,7-Dimthyl-8-ribityllumazine synthase from Schizosaccharomyces pombe mutant W27Y with bound ligand 6-carboxyethyl-7-oxo-8-ribityllumazine
Descriptor: 3-[8-((2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL)-2,4,7-TRIOXO-1,3,8-TRIHYDROPTERIDIN-6-YL]PROPANOIC ACID, 6,7-dimethyl-8-ribityllumazine synthase, PHOSPHATE ION
Authors:Koch, M, Breithaupt, C, Gerhardt, S, Haase, I, Weber, S, Cushman, M, Huber, R, Bacher, A, Fischer, M.
Deposit date:2005-06-30
Release date:2005-07-19
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Structural basis of charge transfer complex formation by riboflavin bound to 6,7-dimethyl-8-ribityllumazine synthase
Eur.J.Biochem., 271, 2004
2A59
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Structure of 6,7-Dimethyl-8-ribityllumazine synthase from Schizosaccharomyces pombe mutant W27Y with bound ligand 5-nitroso-6-ribitylamino-2,4(1H,3H)-pyrimidinedione
Descriptor: 5-NITROSO-6-RIBITYL-AMINO-2,4(1H,3H)-PYRIMIDINEDIONE, 6,7-dimethyl-8-ribityllumazine synthase, PHOSPHATE ION
Authors:Koch, M, Breithaupt, C, Gerhardt, S, Haase, I, Weber, S, Cushman, M, Huber, R, Bacher, A, Fischer, M.
Deposit date:2005-06-30
Release date:2005-07-19
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural basis of charge transfer complex formation by riboflavin bound to 6,7-dimethyl-8-ribityllumazine synthase
Eur.J.Biochem., 271, 2004
1W19
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Lumazine Synthase from Mycobacterium tuberculosis bound to 3-(1,3,7- trihydro-9-D-ribityl-2,6,8-purinetrione-7-yl)propane 1-phosphate
Descriptor: (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, (4S,5S)-1,2-DITHIANE-4,5-DIOL, ...
Authors:Morgunova, E, Meining, W, Illarionov, B, Haase, I, Fischer, M, Cushman, M, Bacher, A, Ladenstein, R.
Deposit date:2004-06-03
Release date:2005-03-02
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structure of Lumazine Synthase from Mycobacterium Tuberculosis as a Target for Rational Drug Design: Binding Mode of a New Class of Purinetrione Inhibitors(,)
Biochemistry, 44, 2005
2C9B
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Lumazine Synthase from Mycobacterium tuberculosus Bound to 3-(1,3,7- TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL)
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL), 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE, ...
Authors:Morgunova, E, Illarionov, B, Jin, G, Haase, I, Fischer, M, Cushman, M, Bacher, A, Ladenstein, R.
Deposit date:2005-12-09
Release date:2006-12-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Structural and Thermodynamic Insights Into the Binding Mode of Five Novel Inhibitors of Lumazine Synthase from Mycobacterium Tuberculosis.
FEBS J., 273, 2006
2C9D
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Lumazine Synthase from Mycobacterium tuberculosis Bound to 3-(1,3,7- TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL)HEXANE 1-PHOSPHATE
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL ) HEXANE 1-PHOSPHATE, 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE, ...
Authors:Morgunova, E, Illarionov, B, Jin, G, Haase, I, Fischer, M, Cushman, M, Bacher, A, Ladenstein, R.
Deposit date:2005-12-09
Release date:2006-12-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural and Thermodynamic Insights Into the Binding Mode of Five Novel Inhibitors of Lumazine Synthase from Mycobacterium Tuberculosis.
FEBS J., 273, 2006
2C97
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LUMAZINE SYNTHASE FROM MYCOBACTERIUM TUBERCULOSIS BOUND TO 4-(6- chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)butyl phosphate
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(6-CHLORO-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL) BUTYL PHOSPHATE, 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE, ...
Authors:Morgunova, E, Illarionov, B, Jin, G, Haase, I, Fischer, M, Cushman, M, Bacher, A, Ladenstein, R.
Deposit date:2005-12-09
Release date:2006-12-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural and Thermodynamic Insights Into the Binding Mode of Five Novel Inhibitors of Lumazine Synthase from Mycobacterium Tuberculosis.
FEBS J., 273, 2006
2C94
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LUMAZINE SYNTHASE FROM MYCOBACTERIUM TUBERCULOSIS BOUND TO 3-(1,3,7- TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) 1,1 difluoropentane-1- PHOSPHATE
Descriptor: 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) 1,1 DIFLUOROPENTANE-1-PHOSPHATE, 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE, POTASSIUM ION
Authors:Morgunova, E, Illarionov, B, Jin, G, Haase, I, Fischer, M, Cushman, M, Bacher, A, Ladenstein, R.
Deposit date:2005-12-09
Release date:2006-12-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural and Thermodynamic Insights Into the Binding Mode of Five Novel Inhibitors of Lumazine Synthase from Mycobacterium Tuberculosis.
FEBS J., 273, 2006
2C92
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LUMAZINE SYNTHASE FROM MYCOBACTERIUM TUBERCULOSIS BOUND TO 3-(1,3,7- TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) PENTANE 1 PHOSPHATE
Descriptor: (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) 1-PHOSPHATE, ...
Authors:Morgunova, E, Illarionov, B, Jin, G, Haase, I, Fischer, M, Cushman, M, Bacher, A, Ladenstein, R.
Deposit date:2005-12-09
Release date:2006-12-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural and Thermodynamic Insights Into the Binding Mode of Five Novel Inhibitors of Lumazine Synthase from Mycobacterium Tuberculosis.
FEBS J., 273, 2006
1SEU
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Human DNA Topoisomerase I (70 Kda) In Complex With The Indolocarbazole SA315F and Covalent Complex With A 22 Base Pair DNA Duplex
Descriptor: 2,10-DIHYDROXY-12-(BETA-D-GLUCOPYRANOSYL)-6,7,12,13-TETRAHYDROINDOLO[2,3-A]PYRROLO[3,4-C]CARBAZOLE-5,7-DIONE, 5'-D(*(TGP)P*GP*AP*AP*AP*AP*AP*TP*TP*TP*TP*T)-3', 5'-D(*AP*AP*AP*AP*AP*GP*AP*CP*TP*T)-3', ...
Authors:Staker, B.L, Feese, M.D, Cushman, M, Pommier, Y, Zembower, D, Stewart, L, Burgin, A.B.
Deposit date:2004-02-18
Release date:2005-04-19
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structures of three classes of anticancer agents bound to the human topoisomerase I-DNA covalent complex
J.Med.Chem., 48, 2005
1SC7
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Human DNA Topoisomerase I (70 Kda) In Complex With The Indenoisoquinoline MJ-II-38 and Covalent Complex With A 22 Base Pair DNA Duplex
Descriptor: 4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUTANOATE, 5'-D(*(TGP)P*GP*AP*AP*AP*AP*AP*TP*TP*TP*TP*T)-3', 5'-D(*AP*AP*AP*AP*AP*GP*AP*CP*TP*T)-3', ...
Authors:Staker, B.L, Feese, M.D, Cushman, M, Pommier, Y, Zembower, D, Stewart, L, Burgin, A.B.
Deposit date:2004-02-11
Release date:2005-04-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structures of three classes of anticancer agents bound to the human topoisomerase I-DNA covalent complex
J.Med.Chem., 48, 2005
1T8I
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Human DNA Topoisomerase I (70 Kda) In Complex With The Poison Camptothecin and Covalent Complex With A 22 Base Pair DNA Duplex
Descriptor: 4-ETHYL-4-HYDROXY-1,12-DIHYDRO-4H-2-OXA-6,12A-DIAZA-DIBENZO[B,H]FLUORENE-3,13-DIONE, 5'-D(*(TGP)P*GP*AP*AP*AP*AP*AP*TP*TP*TP*TP*T)-3', 5'-D(*AP*AP*AP*AP*AP*GP*AP*CP*TP*T)-3', ...
Authors:Staker, B.L, Feese, M.D, Cushman, M, Pommier, Y, Zembower, D, Stewart, L, Burgin, A.B.
Deposit date:2004-05-12
Release date:2005-05-31
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structures of three classes of anticancer agents bound to the human topoisomerase I-DNA covalent complex
J.Med.Chem., 48, 2005
1TL8
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Human DNA topoisomerase I (70 kDa) in complex with the indenoisoquinoline AI-III-52 and covalent complex with a 22 base pair DNA duplex
Descriptor: 2,3-DIMETHOXY-12H-[1,3]DIOXOLO[5,6]INDENO[1,2-C]ISOQUINOLIN-6-IUM, 5'-D(*(TPC)P*GP*AP*AP*AP*AP*AP*TP*TP*TP*TP*T)-3', 5'-D(*AP*AP*AP*AP*AP*GP*AP*CP*TP*T)-3', ...
Authors:Ioanoviciu, A, Antony, S, Pommier, Y, Staker, B.L, Stewart, L, Cushman, M.
Deposit date:2004-06-09
Release date:2005-06-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Synthesis and Mechanism of Action Studies of a Series of Norindenoisoquinoline Topoisomerase I Poisons Reveal an Inhibitor with a Flipped Orientation in the Ternary DNA-Enzyme-Inhibitor Complex As Determined by X-ray Crystallographic Analysis
J.Med.Chem., 48, 2005
3NFR
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Casimiroin analog inhibitor of quinone reductase 2
Descriptor: 6,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ...
Authors:Sturdy, M, Mesecar, A.D, Jermihov, K, Cushman, M, Maiti, A.
Deposit date:2010-06-10
Release date:2012-01-11
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:X-ray Crystallographic Structure Activity Relationship (SAR) of Casimiroin and its Analogs Bound to Human Quinone Reductase 2
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220113

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