Free energies of binding of R- and S-propranolol to wild-type and F483A mutant cytochrome P450 2D6 from molecular dynamics simulations

scientific article published on 27 February 2007

Free energies of binding of R- and S-propranolol to wild-type and F483A mutant cytochrome P450 2D6 from molecular dynamics simulations is …
instance of (P31):
scholarly articleQ13442814

External links are
P356DOI10.1007/S00249-006-0126-Y
P2888exact matchhttps://scigraph.springernature.com/pub.10.1007/s00249-006-0126-y
P932PMC publication ID1914272
P698PubMed publication ID17333164
P5875ResearchGate publication ID6473854

P50authorChris OostenbrinkQ30505204
Chris de GraafQ50029895
P2093author name stringJan N M Commandeur
Nico P E Vermeulen
Peter H J Keizers
Barbara M A van Vugt-Lussenburg
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Structure of mammalian cytochrome P450 2C5 complexed with diclofenac at 2.1 A resolution: evidence for an induced fit model of substrate bindingQ27641778
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A virtual high throughput screen for high affinity cytochrome P450cam substrates. Implications for in silico prediction of drug metabolismQ30760210
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Phe120 contributes to the regiospecificity of cytochrome P450 2D6: mutation leads to the formation of a novel dextromethorphan metabolite.Q42103895
Molecular modeling of cytochrome P450 1A1: enzyme-substrate interactions and substrate binding affinitiesQ44158324
Residues glutamate 216 and aspartate 301 are key determinants of substrate specificity and product regioselectivity in cytochrome P450 2D6.Q44226094
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Influence of phenylalanine 120 on cytochrome P450 2D6 catalytic selectivity and regiospecificity: crucial role in 7-methoxy-4-(aminomethyl)-coumarin metabolismQ45118914
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Binding mode prediction of cytochrome p450 and thymidine kinase protein-ligand complexes by consideration of water and rescoring in automated docking.Q46414034
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Metabolic regio- and stereoselectivity of cytochrome P450 2D6 towards 3,4-methylenedioxy-N-alkylamphetamines: in silico predictions and experimental validation.Q46702615
Role of the conserved threonine 309 in mechanism of oxidation by cytochrome P450 2D6.Q46790144
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Variational formula for the free energy based on incomplete sampling in a molecular simulationQ51816800
Catalytic site prediction and virtual screening of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking.Q51943879
Molecular Modeling-Guided Site-Directed Mutagenesis of Cytochrome P450 2D6Q56992048
P433issue6
P304page(s)589-599
P577publication date2007-02-27
P1433published inEuropean Biophysics JournalQ5412316
P1476titleFree energies of binding of R- and S-propranolol to wild-type and F483A mutant cytochrome P450 2D6 from molecular dynamics simulations
P478volume36

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cites work (P2860)
Q55037679Assessing the stability of free-energy perturbation calculations by performing variations in the method.
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Q41896294Entropic and enthalpic contributions to stereospecific ligand binding from enhanced sampling methods
Q35848847Molecular dynamics studies of modular polyketide synthase ketoreductase stereospecificity
Q41894330Rationalization of stereospecific binding of propranolol to cytochrome P450 2D6 by free energy calculations
Q58005447Structure-Based Methods for Predicting the Sites and Products of Metabolism
Q41902016Towards automated binding affinity prediction using an iterative linear interaction energy approach

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