TABLE 1.
Summary of the interactions of SFV and UTP with NsP4 model of CIKV
| Virus or substrate | Value(s) for NsP4 model of CHIKV |
||||||
|---|---|---|---|---|---|---|---|
| H-bond energya | Residues (H-bond) | Electrostatic interaction energy | Residue and cofactor (electrostatic) | Steric interaction energy by PLPb | Residues (steric) | MolDock score | |
| SFV | −6.97 | Asn348, Ile369, Gly370, Asp371, Cys411 | −117.24 | Asp371, Mg2+ | −24.50 | Phe280, Asn344, Thr345, Asn348, Ala367, Phe368, Ile369, Gly370, Asp371, Asp372, Asn373, Ile374, Phe410, Cys411 | −78.41 |
| UTP | −3.11 | Asn348, Ile369, Gly370 | −112.84 | Asp371, Mg2+ | −48.76 | Leu250, Phe251, Phe280, Asn344, Thr345, Asn348, Ala367, Ile369, Gly370, Asp371, Asp372, Asn373, Ile374, Cys411 | −108.78 |
a
In arbitrary units.
b
Piecewise linear potential (57).