Confrontation of AlphaFold models with experimental structures enlightens conformational dynamics supporting CYP102A1 functions - HAL Accéder directement au contenu
Article dans une revue Scientific Reports Année : 2022

Confrontation of AlphaFold models with experimental structures enlightens conformational dynamics supporting CYP102A1 functions

Résumé

Conformational dynamics plays a critical role for the function of multidomain electron transfer complexes. While crystallographic or NMR approaches allow detailed insight into structures, lower resolution methods like cryo-electron microscopy can provide more information on dynamics. In silico structure modelling using AlphaFold was recently successfully extended to the prediction of protein complexes but its capability to address large conformational changes involved in catalysis remained obscure. We used bacterial CYP102A1 monooxygenase homodimer as a test case to design a competitive modelling approach (CMA) for assessing alternate conformations of multi-domain complexes. Predictions were confronted with published crystallographic and cryo-EM data, evidencing consistencies but also permitting some reinterpretation of experimental data. Structural determinants stabilising the new type of domain connectivity evidenced in this bacterial self-sufficient monooxygenase were analysed by CMA and used for in silico retro-engineering applied to its eukaryotic bi-component counterparts.
Fichier principal
Vignette du fichier
s41598-022-20390-6.pdf ( 2.79 Mo ) Télécharger
Origine : Fichiers éditeurs autorisés sur une archive ouverte
Licence : Paternité - CC BY 4.0
Loading...

Dates et versions

hal-03787997, version 1 (25-07-2023)

Licence

Paternité - CC BY 4.0

Identifiants

Citer

Philippe Urban, Denis Pompon. Confrontation of AlphaFold models with experimental structures enlightens conformational dynamics supporting CYP102A1 functions. Scientific Reports, 2022, 12 (1), pp.15982. ⟨10.1038/s41598-022-20390-6⟩. ⟨hal-03787997⟩
40 Consultations
7 Téléchargements
Dernière date de mise à jour le 26/06/2024
comment ces indicateurs sont-ils produits

Altmetric

Partager

Gmail Facebook Twitter LinkedIn Plus