Sterol docking to the interfacial site on Scap, Insig, and the Scap-Insig dimer
[Units of E, kcals/mol with molar concentration units]
[Docking to Scap-Insig dimer (7etw), Insig (Subunit A; 7etw_A) , and Scap (Subunit B; 7etw_b)]
| PDB | E |
Local Residues |
| 7 alpha Hydroxycholesterol 7AH | ||
| 7AH_7etw | -13.5 |
Arg110.A, Val114.A, Gly117.A, Ile118.A, His120.A, Ala121.A, Lys124.A, Val125.A, Leu140.A, Leu144.A, Phe148.A, Tyr351.B, Val355.B, Ala413.B, Ile414.B, Phe417.B |
| 7AH_7etwA | -13.0 |
Arg110.A, Ala113.A, Val114.A, Gly117.A, His120.A, Ala121.A, Lys124.A, Val125.A |
| 7 beta Hydroxycholesterol 7BH | ||
| 7BH_7etw | -13.8 |
Val114.A, Gly117.A, Ile118.A, His120.A, Ala121.A, Leu140.A, Leu343.B, Ile348.B, Tyr351.B, Val354.B, Val355.B, Ala413.B, Ile414.B, Phe417.B |
| 7BH_7etwA | -12.3 |
Arg110.A, Ala113.A, Val114.A, Gly117.A, His120.A, Ala121.A, Lys124.A, Val125.A |
| 7 Ketocholesterol 7KC | ||
| 7KH_7etw | -12.2 |
Val114.A, Gly117.A, Ile118.A, His120.A, Ala121.A, Lys124.A, Val125.A, Leu140.A, Leu343.B, Ile348.B, Tyr351.B, Val354.B, Val355.B, Ala413.B, Ile414.B, Phe417.B |
| 7KH_7etwA | -10.7 |
Arg110.A, Ala113.A, Val114.A, Gly117.A, His120.A, Ala121.A, Lys124.A, Val125.A |
| 19 Hydroxycholesterol | ||
| [None] | ||
| 22R Hydroxycholesterol 22H | ||
| 22H_7etw | -14.7 |
Val114.A, Gly117.A, Ile118.A, His120.A, Ala121.A, Lys124.A, Leu140.A, Leu343.B, Ile348.B, Tyr351.B, Val355.B, Phe417.B |
| 22H_7etwA | -12.7 |
Ala113.A, Val114.A, Val116.A, Gly117.A, Ile118.A, His120.A, Ala121.A, Lys124.A, Val125.A, Leu140.A |
| 24,25 Epoxycholesterol 24E | ||
| 24E_7etw | -13.9 |
Arg110.A, Val114.A, Gly117.A, His120.A, Ala121.A, Lys124.A, Val125.A, Leu140.A, Leu144.A, Phe148.A, Tyr351.B, Val355.B, Ala413.B, Ile414.B, Phe417.B |
| 24E_7etwA | -12.6 |
Arg110.A, Ala113.A, Val114.A, Gly117.A, His120.A, Ala121.A, Lys124.A, Val125.A |
| 24S Hydroxycholesterol 24H | ||
| 24H_7etw | -14.5 |
Val114.A, Ile118.A, His120.A, Ala121.A, Lys124.A, Val125.A, Leu140.A, Ile348.B, Tyr351.B, Val355.B, Ala413.B, Ile414.B, Phe417.B |
| 24H_7etwA | -12.8 |
Arg110.A, Ala113.A, Val114.A, Gly117.A, His120.A, Ala121.A, Lys124.A, Val125.A |
| 24H_7etwB | -11.9 |
Ile402.B, Ile403.B, Ile405.B, Gly406.B, Thr409.B, Val411.B, Ile414.B, Cys418.B |
| 25 Fluorocholesterol FCH | ||
| FCH_7etw | -13.2 |
Arg110.A, Val114.A, Gly117.A, Ile118.A, His120.A, Ala121.A, Lys124.A, Val125.A, Leu140.A, Leu144.A, Thr147.A, Phe148.A, Tyr351.B, Val355.B, Ala413.B, Ile414.B, Phe417.B |
| FCH_7etwA | -11.6 |
Arg110.A, Ala113.A, Val114.A, Gly117.A, His120.A, Ala121.A, Lys124.A, Val125.A |
| FCH_7etwB | -10.8 |
Leu343.B, Ile348.B, Tyr351.B, Val355.B, Ile402.B, Ile403.B, Ala413.B, Ile414.B, Phe417.B, Ala421.B |
| 25 Hydroxycholesterol 25H | ||
| 25H_7etw | -14.4 |
Val114.A, Gly117.A, Ile118.A, His120.A, Ala121.A, Lys124.A, Val125.A, Leu140.A, Gly143.A, Leu144.A, Phe148.A, Tyr351.B, Ala413.B, Ile414.B, Phe417.B |
| 25H_7etwA | -12.8 |
Arg110.A, Ala113.A, Val114.A, Gly117.A, His120.A, Ala121.A, Lys124.A, Val125.A |
| 27 Hydroxycholesterol 27H | ||
| 27H_7etw | -14.4 |
Val114.A, Gly117.A, His120.A, Ala121.A, Lys124.A, Val125.A, Leu140.A, Gly143.A, Leu144.A, Phe148.A, Tyr351.B, Val355.B, Ala413.B, Ile414.B, Phe417.B |
| 27H_7etwA | -13.6 |
Val114.A, Gly117.A, Ile118.A, His120.A, Ala121.A, Lys124.A, Val125.A, Leu140.A, Gly143.A, Leu144.A, Phe148.A |
| 44 Dimethylcholesterol DMC | ||
| DMC_7etw | -14.1 |
Val114.A, Gly117.A, His120.A, Ala121.A, Lys124.A, Val125.A, Leu140.A, Leu144.A, Phe148.A, Leu343.B, Tyr351.B, Val355.B, Ala413.B, Ile414.B, Phe417.B |
| DMC_7etwA | -12.1 |
Arg110.A, Val114.A, Gly117.A, His120.A, Ala121.A, Lys124.A, Val125.A, Leu140.A, Phe148.A |
| DMC_7etwB | -10.7 |
Leu343.B, Ile348.B, Tyr351.B, Val355.B, Ile402.B, Ile403.B, Ala413.B, Ile414.B, Phe417.B, Ala421.B |
| Androstanol ANA | ||
| ANA_7etw | -14.8 |
Val114.A, Gly117.A, His120.A, Ala121.A, Lys124.A, Val125.A, Tyr351.B, Ala413.B, Ile414.B, Phe417.B |
| Androstenediol ASD | ||
| ASD_7etw | -14.5 |
Val114.A, Gly117.A, Ile118.A, His120.A, Ala121.A, Val125.A, Leu343.B, Ile348.B, Tyr351.B, Ala413.B, Ile414.B, Phe417.B |
| Androstenol ANE | ||
| ANE_7etw | -12.1 |
Gly117.A, His120.A, Ala121.A, Lys124.A, Val125.A, Leu343.B, Ile348.B, Tyr351.B, Ala413.B, Ile414.B, Phe417.B |
| Androstenolone ASO | ||
| ASO_7etw | -14.9 |
Gly117.A, His120.A, Ala121.A, Lys124.A, Val125.A, Tyr351.B, Val355.B, Ala413.B, Ile414.B, Phe417.B |
| ASO-7etwA | -12.4 |
Val45.A, Leu48.A, Leu49.A, Gln50.A, Ile51.A, Val116.A, His120.A, Lys124.A |
| Desmosterol DES | ||
| DES_7etw | -13.6 |
Arg110.A, Val114.A, Gly117.A, His120.A, Ala121.A, Lys124.A, Val125.A, Leu140.A, Leu144.A, Thr147.A, Phe148.A, Tyr351.B, Val355.B, Ala413.B, Ile414.B, Phe417.B |
| DES_7etwA | -11.9 |
Arg110.A, Ala113.A, Val114.A, Gly117.A, His120.A, Ala121.A, Lys124.A, Val125.A |
| DES_7etwB | -11.2 |
Leu343.B, Ile348.B, Tyr351.B, Val355.B, Ile402.B, Ile403.B, Ala413.B, Ile414.B, Phe417.B, Ala421.B |
| Dihydrocholesterol DHC | ||
| DHC_7etw | -12.9 |
Arg110.A, Val114.A, Gly117.A, Ile118.A, His120.A, Ala121.A, Lys124.A, Val125.A, Leu140.A, Thr147.A, Phe148.A, Tyr351.B, Val355.B, Ala413.B, Ile414.B, Phe417.B |
| DHC_7etwA | -11.6 |
Arg110.A, Ala113.A, Val114.A, Gly117.A, His120.A, Ala121.A, Lys124.A, Val125.A |
| DHC_7etwB | -10.6 |
Leu343.B, Ile348.B, Tyr351.B, Val355.B, Ile402.B, Ile403.B, Ala413.B, Ile414.B, Phe417.B, Ala421.B |
| Epicholesterol ECH | ||
| ECH_7etw | -12.3 |
Val114.A, Gly117.A, Ile118.A, Ala121.A, Lys124.A, Val125.A, Leu140.A, Leu343.B, Ile348.B, Tyr351.B, Val354.B, Val355.B, Ala413.B, Ile414.B, Phe417.B |
| ECH_7etwA | -9.0 |
Arg110.A, Ala113.A, Val114.A, Gly117.A, His120.A, Ala121.A, Lys124.A, Val125.A |
| Lanosterol LAN | ||
| LAN_7etw | -13.2 |
Gly117.A, His120.A, Ala121.A, Lys124.A, Val125.A, Leu140.A, Leu343.B, Ile348.B, Tyr351.B, Ile402.B, Ile403.B, Ile405.B, Gly406.B, Ala413.B, Ile414.B, Phe417.B |
| LAN_7etwA | -9.5 |
Arg110.A, Val114.A, Gly117.A, His120.A, Ala121.A, Lys124.A, Leu140.A, Leu144.A, Phe148.A |
| LAN_7etwB | -11.2 |
Leu343.B, Glu347.B, Ile348.B, Tyr351.B, Ile402.B, Ile403.B, Gly406.B, Ile414.B, Phe417.B, Cys418.B |
| Sitosterol SIT | ||
| SIT_7etw | -13.0 |
Arg110.A, Val114.A, Gly117.A, His120.A, Ala121.A, Lys124.A, Val125.A, Leu140.A, Gly143.A, Leu144.A, Phe148.A, Tyr351.B, Val355.B, Ala413.B, Ile414.B, Phe417.B |
| SIT_7etwA | -11.2 |
Arg110.A, Ala113.A, Val114.A, Gly117.A, His120.A, Ala121.A, Lys124.A, Val125.A |
| SIT_7etwB | -10.5 |
Leu343.B, Ile348.B, Tyr351.B, Val355.B, Ile402.B, Ile403.B, Gly406.B, Ala413.B, Ile414.B, Phe417.B |