A novel method for structure-based prediction of ion channel conductance properties
| Autor: | Oliver S. Smart, Mark S.P. Sansom, J. Breed, Graham Smith |
|---|---|
| Rok vydání: | 1997 |
| Předmět: |
Protein Conformation
Biophysics Analytical chemistry Receptors Nicotinic 010402 general chemistry 01 natural sciences Ion Channels Set (abstract data type) 03 medical and health sciences chemistry.chemical_compound Electrical resistivity and conductivity Escherichia coli Computer Simulation Statistical physics Alamethicin Ohmic contact Ion channel 030304 developmental biology Adenosine Triphosphatases 0303 health sciences Chemistry Calcium-Binding Proteins Electric Conductivity Gramicidin Reproducibility of Results Conductance 0104 chemical sciences Models Structural Structure based Software Research Article Bacterial Outer Membrane Proteins Communication channel |
| Zdroj: | Scopus-Elsevier |
| ISSN: | 0006-3495 |
| Popis: | A rapid and easy-to-use method of predicting the conductance of an ion channel from its three-dimensional structure is presented. The method combines the pore dimensions of the channel as measured in the HOLE program with an Ohmic model of conductance. An empirically based correction factor is then applied. The method yielded good results for six experimental channel structures (none of which were included in the training set) with predictions accurate to within an average factor of 1.62 to the true values. The predictive r2 was equal to 0.90, which is indicative of a good predictive ability. The procedure is used to validate model structures of alamethicin and phospholamban. Two genuine predictions for the conductance of channels with known structure but without reported conductances are given. A modification of the procedure that calculates the expected results for the effect of the addition of nonelectrolyte polymers on conductance is set out. Results for a cholera toxin B-subunit crystal structure agree well with the measured values. The difficulty in interpreting such studies is discussed, with the conclusion that measurements on channels of known structure are required. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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