Table 1 Results of docking simvastatin, alpha asarone, and HMG-CoA at the active site of HMGR of Candida glabrata (CgHMGR).
Protein | Compound | Binding energy ΔG (kcal/mol) | Residues interacting with the ligand | Polar interactions | Hydro-phobic interactions |
|---|---|---|---|---|---|
Wild-type CgHMGR | Simvastatin | − 10.71 | Glu97, Met193, Asp307 | Glu97, Met193, Asp307 | Met193 |
Alpha-asarone | − 6.4 | Thr96, Glu9, Ala192, Met193, Met197, Gly305, Gln306, Gln310, Thr346 | Glu97, Gln306,Thr346 | Ala192, Met197 | |
HMG-CoA | − 6.48 | Asp128, Lys231, Lys275, Asn407 | Lys231, Lys275, Asn407 | Asp128 | |
CgHMGR E680Q | Simvastatin | − 10.18 | Ala192, Met193, Asn196, Asp307, Gly344, Gy345, His403 | Asn196, Asp307 | Ala192, His403 |
Alpha-asarone | − 5.81 | Asp230, Lys231, Lys275, Asn290, Ser315 | Asp230, Asn290, Ser315 | Lys275 | |
HMG-CoA | − 6.31 | Arg128, Ser224, Asp230, Lys231, Lys232, Lys275 | Ser224, Asp230 | Lys232, Lys275 | |
CgHMGR E711Q | Simvastatin | − 7.1 | Gly98, Arg128, Lys231, His292, Asn295, Leu390, Leu394, Leu399 | Gly98, Arg128, His292, Asn295, Leu399, His403 | Lys231, Leu390 |
Alpha-asarone | − 5.7 | Lys231, Lys232, Pro233, Gly288, Ala294, Ser315, Asn316 | Gly288, Ser315 | Lys232, Pro233, Ala294, Asn316 | |
HMG-CoA | − 6.05 | Arg128, Ser224, Asn226, Lys232, Lys275 | Ser224, Lys232, Lys275 | Arg128, Lys232 | |
CgHMGR D805A | Simvastatin | − 9.54 | Leu74, Leu302, Asp307 | Asp307 | Leu74, Leu302 |
Alpha-asarone | − 6.33 | Arg128, Ser199, Leu399, His403, Met404, Val498 | Arg128, Ser199 | Leu399, His403, Val498 | |
HMG-CoA | − 6.26 | Asn196, Ser199, Lys200, Glu203, His403, Arg408 | Glu203, Ser199, His403 | Glu203, His403 | |
CgHMGR M807R | Simvastatin | − 9.78 | Glu97, Arg128, Val223, Asp230, Asn295, Leu399, Val400, His403 | Glu97, Asp230 | Val223, Val400 |
Alpha-asarone | − 6.86 | Glu97, Lys231, Lys232, Ala293, Ala294, Asn295 | Lys232 | Glu97, Lys232, Ala293, Ala294, Asn295 | |
HMG-CoA | − 6.35 | Arg106, Leu399, His403 | Arg106, Leu399, His403 | – | |
CgHMGR E680Q-M807R | Simvastatin | − 7.36 | Ala63, Cys64, Glu97, Asp307, Arg408 | Glu97, Asp307 | Ala63, Cys64, Arg408 |
Alpha-asarone | − 5.8 | Lys231, Pro233, Val286, Ala294 | – | Lys231, Pro233, Val286, Ala294 | |
HMG-CoA | − 6.13 | Cys65, Val68, Ile69, Tyr71, Thr95, Thr96 | Cys65, Val68, Ile69, Tyr71, Thr95, Thr96 | – |
