TABLE 2.
Identification of protein residues in P-gp that were within 5.0 Å of docked inhibitors
| Compound | Compound 19 (ATP-binding site) | Compound 29 (Allosteric binding site) | Compound 34 (ADP-binding site) | Compound 45 (ATP-binding site) |
|---|---|---|---|---|
| Residues within 5.0 Å of docked inhibitors | ILE 160 | THR 422 | ARG 262 | ILE 160 |
| GLY 161 | VAL 423 | THR 483 | GLY 161 | |
| ASP 164 | ALA 424 | LEU 516 | ASP 164 | |
| PHE 399 | LEU 552 | PRO 517 | PHE 399 | |
| TYR 401 | LEU 554 | HIS 518 | TYR 401 | |
| PRO 402 | THR 563 | ASP 521 | PRO 402 | |
| ILE 409 | GLU 566 | THR 522 | ILE 409 | |
| ASN 428 | ALA 567 | LEU 523 | LEU 410 | |
| SER 429 | VAL 569 | VAL 524 | ASN 428 | |
| GLY 430 | GLN 570 | GLY 525 | SER 429 | |
| CYS 431 | VAL 571 | GLU 526 | GLY 430 | |
| GLY 432 | LEU 573 | ALA 529 | CYS 431 | |
| LYS 433 | ASP 574 | GLN 530 | GLY 432 | |
| SER 434 | ARG 577 | LEU 531 | LYS 433 | |
| THR 435 | THR 582 | VAL 801 | SER 434 | |
| GLN 438 | ILE 583 | SER 802 | THR 435 | |
| LEU 443 | VAL 584 | TRP 803 | THR 436 | |
| TYR 444 | ARG 588 | PHE 804 | GLN 438 | |
| GLN 475 | SER 590 | ASP 805 | TYR 444 | |
| GLU 556 | THR 591 | ASN 809 | GLN 475 | |
| ILE 585 | VAL 592 | ASN 1043 | GLU 556 | |
| HIS 587 | ARG 593 | TYR 1044 | ILE 585 | |
| PHE 601 | ASN 594 | PRO 1045 | HIS 587 | |
| ARG 905 | ALA 595 | ARG 1047 | ARG 905 | |
| ILE 1127 | ASP 596 | VAL 1052 | ILE 1127 | |
| PHE 1157 | VAL 1273 | SER 1077 | PHE 1157 | |
| ILE 1158 | GLN 1274 | THR 1078 | ILE 1158 | |
| LEU 1161 | GLY 1276 | GLN 1081 | LEU 1161 | |
| PRO 1162 | THR 1277 | TYR 1087 | PRO 1162 | |
| ASN 1163 | LYS 1278 | GLN 1118 | ASN 1163 | |
| THR 1167 | ARG 1279 | LYS 1164 | ||
| VAL 1169 | GLN 1280 | THR 1167 | ||
| THR 1174 | THR 1174 | |||
| GLN 1175 | GLN 1175 | |||
| LEU 1176 | LEU 1176 | |||
| SER 1177 | SER 1177 | |||
| GLY 1178 | GLY 1178 | |||
| GLY 1179 | GLY 1179 | |||
| GLN 1180 | GLN 1180 |