Homology modelling and docking studies on Varicella Zoster Virus Thymidine kinase.
Thymidine kinase (TK) is the key enzyme in antiviral and suicide gene therapies. While herpes simplex virus type 1 thymidine kinase has been widely studied and crystallised less is known on Varicella Zoster Virus thymidine kinase (VZV TK) and its three-dimensional structure. In this paper we report the model of the three-dimensional structure of VZV TK resulting from a homology modelling study. Subsequent docking studies of the natural substrate deoxythymidine (dT) and known antiviral drugs were performed and shaded new light on the binding characteristics of the enzyme.
Spadola
Loredana
L
Dipartimento di Chimica Farmaceutica e Tossicologica, Università di Napoli, Via D. Montesano 49, 80131, Napoli, Italy.
Novellino
Ettore
E
Folkers
Gerd
G
Scapozza
Leonardo
L
D000212:Acyclovir / Q000737:chemistry / Q000378:metabolism; D000595:Amino Acid Sequence; D001665:Binding Sites / Q000235:genetics; D001973:Bromodeoxyuridine / Q000031:analogs & derivatives* / Q000737:chemistry / Q000378:metabolism; D018360:Crystallography, X-Ray; D015774:Ganciclovir / Q000737:chemistry / Q000378:metabolism; D014645:Herpesvirus 3, Human / Q000201:enzymology* / Q000235:genetics; D006801:Humans; D006860:Hydrogen Bonding; D008024:Ligands; D008958:Models, Molecular; D008969:Molecular Sequence Data; D011485:Protein Binding; D016415:Sequence Alignment; D017386:Sequence Homology, Amino Acid; D018139:Simplexvirus / Q000201:enzymology / Q000235:genetics; D013329:Structure-Activity Relationship; D013379:Substrate Specificity; D013937:Thymidine Kinase / Q000737:chemistry / Q000235:genetics / Q000378:metabolism*
D008024:Ligands; C020235:brivudine; D013937:Thymidine Kinase; D001973:Bromodeoxyuridine; D015774:Ganciclovir; D000212:Acyclovir