Fig. 2

In silico interaction of ISP1 and ISP2 with chymotrypsin. Homology model of L. donovani ISP1 and ISP2 proteins was prepared by MODELLER 9v3 programme DSv2.5. The interaction of ISP1 and ISP2 proteins with chymotrypsin was performed by GRAMM-X (Web Server v.1.2.0 program) software. The ISP1 interaction was shown as ball and stick, whereas ISP2 interaction was represented as a stick. Hydrogen bond interactions were shown as dotted black lines. In addition, molecular dynamics simulation method was used to evaluate the interactions between ISPs and chymotrypsin, using software Gromacs v4.0. ISP1 and ISP2 interaction with chymotrypsin. a H-bond interaction of ISP1and ISP2 with chymotrypsin (i, ii) performed by GRAMM-X. b RMSF profile of ISP1-chymotrypsin complex (red) (i) and ISP2-chymotrypsin complex (purple) (ii). c The contact map of ISP1-chymotrypsin complex (i) and ISP2-chymotrypsin complex (ii). d Hydrogen bonding profile within ISP1-chymotrypsin atoms and also with the water molecules (i) and within ISP2-chymotrypsin atoms and with water molecules (ii). e The solvent accessible surface area for ISP1-chymotrypsin complex (i) and ISP2-chymotrypsin complex (ii). Abbreviations: PHE, phenylalanine; TRP, tryptophan; CYS, cysteine; GLN, glutamine; HIS, histidine; GLY, glycine; SER, serine; ILE, isoleucine; THR, threonine; ASN, asparagines; VAL, valine; ARG, arginine; LEU, leucine; TYR, tyrosine; LYS, lysine; ASP, aspartate; PRO, proline; RMSF, Root Mean Square Fluctuation; SASA, the solvent accessible surface area