Matches in SemOpenAlex for { <https://semopenalex.org/work/W2742861570> ?p ?o ?g. }
- W2742861570 abstract "Abstract Understanding the mechanisms of ligand binding to enzymes is of paramount importance for the design of new drugs. Here, we report on the use of a novel biased molecular dynamics (MD) methodology to study the mechanism of camphor binding to cytochrome P450cam. Microsecond-long MD simulations allowed us to observe reaction coordinates characterizing ligand diffusion from the active site of cytochrome P450cam to solvent via three egress routes. These atomistic simulations were used to estimate thermodynamic quantities along the reaction coordinates and indicate diverse binding configurations. The results suggest that the diffusion of camphor along the pathway near the substrate recognition site (SRS) is thermodynamically preferred. In addition, we show that the diffusion near the SRS is triggered by a transition from a heterogeneous collection of closed ligand-bound conformers to the basin comprising the open conformations of cytochrome P450cam. The conformational change accompanying this switch is characterized by the retraction of the F and G helices and the disorder of the B′ helix. These results are corroborated by experimental studies and provide detailed insight into ligand binding and conformational behavior of the cytochrome family. The presented methodology is general and can be applied to other ligand-protein systems." @default.
- W2742861570 created "2017-08-17" @default.
- W2742861570 creator A5003660105 @default.
- W2742861570 creator A5054152314 @default.
- W2742861570 date "2017-08-10" @default.
- W2742861570 modified "2023-09-27" @default.
- W2742861570 title "Thermodynamics of camphor migration in cytochrome P450cam by atomistic simulations" @default.
- W2742861570 cites W1031578623 @default.
- W2742861570 cites W1498652161 @default.
- W2742861570 cites W1547482025 @default.
- W2742861570 cites W1877117691 @default.
- W2742861570 cites W1910615477 @default.
- W2742861570 cites W1963968986 @default.
- W2742861570 cites W1976192960 @default.
- W2742861570 cites W1976499671 @default.
- W2742861570 cites W1987491348 @default.
- W2742861570 cites W1990189572 @default.
- W2742861570 cites W1998266561 @default.
- W2742861570 cites W1998404217 @default.
- W2742861570 cites W2000270075 @default.
- W2742861570 cites W2003240840 @default.
- W2742861570 cites W2017150228 @default.
- W2742861570 cites W2024442619 @default.
- W2742861570 cites W2035687084 @default.
- W2742861570 cites W2042757390 @default.
- W2742861570 cites W2045580944 @default.
- W2742861570 cites W2057477511 @default.
- W2742861570 cites W2057806291 @default.
- W2742861570 cites W2059013803 @default.
- W2742861570 cites W2066951434 @default.
- W2742861570 cites W2068071143 @default.
- W2742861570 cites W2069518737 @default.
- W2742861570 cites W2069982778 @default.
- W2742861570 cites W2070753604 @default.
- W2742861570 cites W2077141405 @default.
- W2742861570 cites W2081086772 @default.
- W2742861570 cites W2086687548 @default.
- W2742861570 cites W2088589486 @default.
- W2742861570 cites W2090149270 @default.
- W2742861570 cites W2090900559 @default.
- W2742861570 cites W2091087315 @default.
- W2742861570 cites W2091392856 @default.
- W2742861570 cites W2092019850 @default.
- W2742861570 cites W2095232364 @default.
- W2742861570 cites W2110497788 @default.
- W2742861570 cites W2110824209 @default.
- W2742861570 cites W2113524447 @default.
- W2742861570 cites W2123891429 @default.
- W2742861570 cites W2128574216 @default.
- W2742861570 cites W2129460449 @default.
- W2742861570 cites W2130708223 @default.
- W2742861570 cites W2139131418 @default.
- W2742861570 cites W2144292836 @default.
- W2742861570 cites W2144860443 @default.
- W2742861570 cites W2146411229 @default.
- W2742861570 cites W2149573717 @default.
- W2742861570 cites W2149655632 @default.
- W2742861570 cites W2158557304 @default.
- W2742861570 cites W2161069015 @default.
- W2742861570 cites W2167468911 @default.
- W2742861570 cites W2170439793 @default.
- W2742861570 cites W2296756275 @default.
- W2742861570 cites W2299861929 @default.
- W2742861570 cites W2309551856 @default.
- W2742861570 cites W2314730640 @default.
- W2742861570 cites W2317873538 @default.
- W2742861570 cites W2378422776 @default.
- W2742861570 cites W2488541997 @default.
- W2742861570 cites W2538344641 @default.
- W2742861570 cites W2600773364 @default.
- W2742861570 cites W2606878170 @default.
- W2742861570 cites W3099143637 @default.
- W2742861570 doi "https://doi.org/10.1038/s41598-017-07993-0" @default.
- W2742861570 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/5552751" @default.
- W2742861570 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28798338" @default.
- W2742861570 hasPublicationYear "2017" @default.
- W2742861570 type Work @default.
- W2742861570 sameAs 2742861570 @default.
- W2742861570 citedByCount "11" @default.
- W2742861570 countsByYear W27428615702017 @default.
- W2742861570 countsByYear W27428615702018 @default.
- W2742861570 countsByYear W27428615702019 @default.
- W2742861570 countsByYear W27428615702020 @default.
- W2742861570 countsByYear W27428615702021 @default.
- W2742861570 countsByYear W27428615702022 @default.
- W2742861570 crossrefType "journal-article" @default.
- W2742861570 hasAuthorship W2742861570A5003660105 @default.
- W2742861570 hasAuthorship W2742861570A5054152314 @default.
- W2742861570 hasBestOaLocation W27428615701 @default.
- W2742861570 hasConcept C116569031 @default.
- W2742861570 hasConcept C121332964 @default.
- W2742861570 hasConcept C147597530 @default.
- W2742861570 hasConcept C159467904 @default.
- W2742861570 hasConcept C170493617 @default.
- W2742861570 hasConcept C178790620 @default.
- W2742861570 hasConcept C181199279 @default.
- W2742861570 hasConcept C185592680 @default.
- W2742861570 hasConcept C18705241 @default.
- W2742861570 hasConcept C2780768313 @default.
- W2742861570 hasConcept C32909587 @default.