Table 6.

Computational binding energy, computationally calculated dissociation constants, and interacting residues for steroid substrates and abiraterone with WT and the V366M mutant of CYP17A1. Key residues identified in different studies are shown in bold.

CYP17A1 Protein	Binding Energy (kcal/mol)	Dissociation Constant (nM)	Contacting Residues
WT with Prog	10.6	14.66	ALA113 PHE114 ASN202 ILE205 ILE206 LEU209 ARG239 GLY297 ASP298 GLY301 ALA302 THR306 ALA367 ILE371 VAL482 VAL483 HEME
M366 with Prog	9.75	43.71	ALA113 PHE114 ASN202 ILE205 ILE206 LEU209 ARG239 GLY297 ASP298 GLY301 ALA302 THR306 MET366 ALA367 ILE371 VAL482 VAL483 HEME
WT with Preg	10.7	13.29	ALA105 ALA113 PHE114 ILE205 ILE206 LEU209 VAL236 ARG239 GLY297 ASP298 GLY301 ALA302 GLU305 THR306 VAL366 ILE371 VAL482 VAL483 HEME
M366 with Preg	10.3	27.11	ALA105 SER106 ALA113 PHE114 ILE205 ILE206 LEU209 VAL236 ARG239 GLY297 ASP298 GLY301 ALA302 THR306 MET366 ILE371 VAL482 VAL483 HEME
WT with 17OH-Preg	11.3	5.22	ALA113 PHE114 TYR201 ASN202 ILE205 ILE206 LEU209 LEU214 ARG239 GLY297 ASP298 GLY301 ALA302 THR306 VAL366 ALA367 ILE371 VAL482 VAL483 HEME
M366 with 17OH-Preg	7.0	60.4	ALA113 PHE114 TYR201 ASN202 ILE205 ILE206 LEU209 ARG239 GLY297 ASP298 GLY301 ALA302 GLU305 THR306 MET366 ALA367 ILE371 VAL482 VAL483
WT with Abiraterone	12.5	0.69	ALA113 PHE114 TYR201 ASN202 ILE205 ILE206 LEU209 ARG239 GLY297 ASP298 GLY301 ALA302 GLU305 THR306 VAL366 ALA367 LEU370 ILE371 VAL482 VAL483 HEME
V366 with Abiraterone	8.1	1112.9	ALA105 SER106 ASN107 ALA113 PHE114 TYR201 ILE205 ILE206 LEU209 ARG239 THR294 GLY297 ASP298 GLY301 ALA302 THR306 MET366 ILE371 VAL482 VAL483