Prediction of binding modes for ligands in the cytochromes P450 and other heme‐containing proteins
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Stewart B Kirton | Richard D. Taylor | Christopher W Murray | Marcel L Verdonk | Richard D Taylor | C. Murray | M. Verdonk | S. B. Kirton
[1] F. Guengerich,et al. Role of cytochrome P450 enzymes in drug-drug interactions. , 1997, Advances in pharmacology.
[2] S. Bell,et al. Crystal Structure of the F87W/Y96F/V247L Mutant of Cytochrome P-450cam with 1,3,5-Trichlorobenzene Bound and Further Protein Engineering for the Oxidation of Pentachlorobenzene and Hexachlorobenzene* 210 , 2002, The Journal of Biological Chemistry.
[3] P Willett,et al. Development and validation of a genetic algorithm for flexible docking. , 1997, Journal of molecular biology.
[4] Garrett M Morris,et al. Conformational changes in nitric oxide synthases induced by chlorzoxazone and nitroindazoles: crystallographic and computational analyses of inhibitor potency. , 2002, Biochemistry.
[5] R. Raag,et al. Crystal structures of cytochrome P-450CAM complexed with camphane, thiocamphor, and adamantane: factors controlling P-450 substrate hydroxylation. , 1991, Biochemistry.
[6] C David Stout,et al. Structure of a substrate complex of mammalian cytochrome P450 2C5 at 2.3 A resolution: evidence for multiple substrate binding modes. , 2003, Biochemistry.
[7] Richard D. Taylor,et al. Improved protein–ligand docking using GOLD , 2003, Proteins.
[8] N. Sigal,et al. Allosteric inhibitors of inducible nitric oxide synthase dimerization discovered via combinatorial chemistry. , 2000, Proceedings of the National Academy of Sciences of the United States of America.
[9] S. Bell,et al. Molecular recognition in (+)-alpha-pinene oxidation by cytochrome P450cam. , 2002, Journal of the American Chemical Society.
[10] M C Meyer,et al. Pharmacokinetics of chlorpheniramine, phenytoin, glipizide and nifedipine in an individual homozygous for the CYP2C9*3 allele. , 1999, Pharmacogenetics.
[11] T. Poulos,et al. Crystal structure of nitric oxide synthase bound to nitro indazole reveals a novel inactivation mechanism. , 2001, Biochemistry.
[12] J. Idle,et al. POLYMORPHIC HYDROXYLATION OF DEBRISOQUINE IN MAN , 1977, The Lancet.
[13] A J Howard,et al. Crystal structures of metyrapone- and phenylimidazole-inhibited complexes of cytochrome P-450cam. , 1987, Biochemistry.
[14] T. Poulos,et al. Crystal Structure of Constitutive Endothelial Nitric Oxide Synthase A Paradigm for Pterin Function Involving a Novel Metal Center , 1998, Cell.
[15] G. V. Paolini,et al. Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes , 1997, J. Comput. Aided Mol. Des..
[16] J. Tainer,et al. Structure of nitric oxide synthase oxygenase dimer with pterin and substrate. , 1998, Science.
[17] R. Raag,et al. The structural basis for substrate-induced changes in redox potential and spin equilibrium in cytochrome P-450CAM. , 1991, Biochemistry.
[18] Jeremy R. H. Tame,et al. Scoring functions: A view from the bench , 1999, J. Comput. Aided Mol. Des..
[19] Jose Cosme,et al. Crystal structure of human cytochrome P450 2C9 with bound warfarin , 2003, Nature.
[20] Robin Taylor,et al. A new test set for validating predictions of protein–ligand interaction , 2002, Proteins.
[21] T. Poulos,et al. Implications for Isoform-selective Inhibitor Design Derived from the Binding Mode of Bulky Isothioureas to the Heme Domain of Endothelial Nitric-oxide Synthase* , 2001, The Journal of Biological Chemistry.
[22] T. Poulos,et al. CRYSTAL STRUCTURE OF CYTOCHROME P450CAM COMPLEXED WITH ITS CATALYTIC PRODUCT, 5-EXO-HYDROXYCAMPHOR , 1995 .
[23] Y P Chen,et al. The Crystal Structure and Amino Acid Sequence of Dehaloperoxidase from Amphitrite ornata Indicate Common Ancestry with Globins* , 2000, The Journal of Biological Chemistry.
[24] J. Goldstein,et al. Identification of a null allele of CYP2C9 in an African-American exhibiting toxicity to phenytoin. , 2001, Pharmacogenetics.
[25] S. Moncada,et al. Inhibition of nitric oxide synthase as a potential therapeutic target. , 1999, Annual review of pharmacology and toxicology.
[26] David S. Goodsell,et al. Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function , 1998, J. Comput. Chem..
[27] L. Wienkers,et al. Warfarin-fluconazole. II. A metabolically based drug interaction: in vivo studies. , 1996, Drug metabolism and disposition: the biological fate of chemicals.
[28] H K Kroemer,et al. "It's the genes, stupid". Molecular bases and clinical consequences of genetic cytochrome P450 2D6 polymorphism. , 1995, Life sciences.
[29] Thomas Lengauer,et al. A fast flexible docking method using an incremental construction algorithm. , 1996, Journal of molecular biology.
[30] M. Eastwood,et al. Letter: Neutrophil function and myeloperoxidase activity in inflammatory bowel disease. , 1976, Lancet.
[31] W. Jaeger,et al. Clinical importance of hepatic cytochrome P450 in drug metabolism. , 1995, Drug metabolism reviews.
[32] S. Takahashi,et al. Binding of salicylhydroxamic acid and several aromatic donor molecules to Arthromyces ramosus peroxidase, investigated by X-ray crystallography, optical difference spectroscopy, NMR relaxation, molecular dynamics, and kinetics. , 1999, Biochemistry.
[33] T. Poulos,et al. Crystal structure of cytochrome P450 14α-sterol demethylase (CYP51) from Mycobacterium tuberculosis in complex with azole inhibitors , 2001, Proceedings of the National Academy of Sciences of the United States of America.
[34] R. Glen,et al. Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation. , 1995, Journal of molecular biology.
[35] M. Eichelbaum,et al. Defective N-oxidation of sparteine in man: A new pharmacogenetic defect , 1979, European Journal of Clinical Pharmacology.
[36] T. Koike,et al. The effects of lansoprazole on erosive reflux oesophagitis are influenced by CYP2C19 polymorphism , 2003, Alimentary pharmacology & therapeutics.
[37] J. Cupp-Vickery,et al. Crystal structures of ligand complexes of P450eryF exhibiting homotropic cooperativity. , 2000, Proceedings of the National Academy of Sciences of the United States of America.
[38] G. Aithal,et al. Association of polymorphisms in the cytochrome P450 CYP2C9 with warfarin dose requirement and risk of bleeding complications , 1999, The Lancet.
[39] J Berendzen,et al. The catalytic pathway of cytochrome p450cam at atomic resolution. , 2000, Science.
[40] K. Fukuyama,et al. Binding mode of benzhydroxamic acid to Arthromyces ramosus peroxidase shown by X‐ray crystallographic analysis of the complex at 1.6 Å resolution , 1997, FEBS letters.
[41] T. N. Bhat,et al. The Protein Data Bank , 2000, Nucleic Acids Res..
[42] T. Poulos,et al. Crystallographic studies on endothelial nitric oxide synthase complexed with nitric oxide and mechanism-based inhibitors. , 2001, Biochemistry.
[43] Frank H Allen,et al. Applications of the Cambridge Structural Database in organic chemistry and crystal chemistry. , 2002, Acta crystallographica. Section B, Structural science.
[44] Robin Taylor,et al. New software for searching the Cambridge Structural Database and visualizing crystal structures. , 2002, Acta crystallographica. Section B, Structural science.
[45] S. Bell,et al. Molecular Recognition in (+)-a-Pinene Oxidation by Cytochrome P450 cam , 2003 .
[46] B. K. Vainshtein,et al. X-Ray Structural Investigation of Leghemoglobin. Vi. Structure of Acetate-Ferrileghemoglobin at a Resolution of 2.0 Angstroms (Russian) , 1983 .
[47] Gerhard Klebe,et al. Relibase: design and development of a database for comprehensive analysis of protein-ligand interactions. , 2003, Journal of molecular biology.
[48] F. Walker,et al. Ligand-induced heme ruffling and bent no geometry in ultra-high-resolution structures of nitrophorin 4. , 2001, Biochemistry.
[49] H. Echizen,et al. Pharmacogenetics of CYP2C9 and interindividual variability in anticoagulant response to warfarin , 2003, The Pharmacogenomics Journal.
[50] D. E. Clark,et al. Flexible docking using tabu search and an empirical estimate of binding affinity , 1998, Proteins.
[51] G. Shenfield,et al. The role of the CYP2C9-Leu359 allelic variant in the tolbutamide polymorphism. , 1996, Pharmacogenetics.
[52] Irwin D. Kuntz,et al. Automated flexible ligand docking method and its application for database search , 1997 .
[53] V. Njar,et al. Aromatase inhibitors and their application in breast cancer treatment☆ , 2000, Steroids.
[54] Stephen R. Johnson,et al. Molecular properties that influence the oral bioavailability of drug candidates. , 2002, Journal of medicinal chemistry.
[55] D. Sohn. Clinical implications of CYP2C19 polymorphism for tailor-made pharmacotherapy , 2002 .
[56] T. Poulos,et al. Mapping the active site polarity in structures of endothelial nitric oxide synthase heme domain complexed with isothioureas. , 2000, Journal of inorganic biochemistry.
[57] C David Stout,et al. Structure of mammalian cytochrome P450 2C5 complexed with diclofenac at 2.1 A resolution: evidence for an induced fit model of substrate binding. , 2003, Biochemistry.
[58] David S. Goodsell,et al. Automated docking of ligands to an artificial active site: augmenting crystallographic analysis with computer modeling , 2003, J. Comput. Aided Mol. Des..