Computer modelling studies of ribonuclease T1-2'-deoxy-2'-fluoroguanylyl- (3',5')-cytidine complex.

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dc.contributor.authorBalaji, P Ven_US
dc.contributor.authorRao, V Sen_US
dc.date.accessioned1991-10-01en_US
dc.date.accessioned2009-05-27T09:22:56Z
dc.date.available1991-10-01en_US
dc.date.available2009-05-27T09:22:56Z
dc.date.issued1991-10-01en_US
dc.description.abstractThe mode of binding of the substrate analog 2'-deoxy-2'-fluoroguanylyl- (3',5')-cytidine (GfpC) to RNase T1 was determined by computer modelling studies. The results obtained are in good agreement with the observations of 1H-nmr studies. The modes of binding of the substrate analog GfpC and the substrate GpC to the enzyme RNase T1 have been compared. Though the guanine base favours to occupy the same site of the enzyme in both the complexes, significant differences are observed in the local environment around the 2'-substituent group of guanosine ribose moiety. In the RNase T1-GpC complex, the 2'-OH group is in close proximity to the side chain carboxylic acid of Glu58 which leads to the formation of a hydrogen bond. However, in the RNase T1-GfpC complex, 2'-fluorine is positioned away from Glu58 due to electrostatic repulsion and instead forms a hydrogen bond with His40 imidazolium group. The results obtained rule out the possibility of His40 serving as the base group in catalysis as suggested by 1H-nmr studies and further support the primary role assigned to Glu58 as the general base group by earlier computer modelling and the recent site directed mutagenesis studies. This study also implies that the 2'-deoxy-2'-fluoro substrate analog may not serve as a good model for determining the amino acid residue which serves as the general base group in ribonuclease catalysed reactions.en_US
dc.description.affiliationMolecular Biophysics Unit, Indian Institute of Science, Bangalore.en_US
dc.identifier.citationBalaji PV, Rao VS. Computer modelling studies of ribonuclease T1-2'-deoxy-2'-fluoroguanylyl- (3',5')-cytidine complex. Indian Journal of Biochemistry & Biophysics. 1991 Oct-Dec; 28(5-6): 358-62en_US
dc.identifier.urihttps://imsear.searo.who.int/handle/123456789/27333
dc.language.isoengen_US
dc.source.urihttps://https://www.niscair.res.in/ScienceCommunication/ResearchJournals/rejour/ijbb/ijbb0.aspen_US
dc.subject.meshBinding Sitesen_US
dc.subject.meshComputer Simulationen_US
dc.subject.meshDinucleoside Phosphates --chemistryen_US
dc.subject.meshModels, Molecularen_US
dc.subject.meshProtein Conformationen_US
dc.subject.meshRibonuclease T1 --chemistryen_US
dc.subject.meshThermodynamicsen_US
dc.titleComputer modelling studies of ribonuclease T1-2'-deoxy-2'-fluoroguanylyl- (3',5')-cytidine complex.en_US
dc.typeJournal Articleen_US
dc.typeResearch Support, Non-U.S. Gov'ten_US
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