Cholesterol docking to Scap, Insig, and Scap-Insig dimer

 

[Chl gives the letter assigned to cholesterol molecules in the PDB files; Units of E, kcals/mol with molar concentration units]

PDB
Chl
E
Local Residues
Transmembrane Region
Scap-Insig-2 Dimer
Scap-Insig-2 dimer, human, 7etw
7etw_CS C -14.7 Arg110.A, Val114.A, Gly117.A, Ile118.A, Ala121.A, Leu140.A, Gly143.A, Trp146.A, Thr147.A, Tyr351.B, Val355.B, Thr398.B, Glu399.B, Ile402.B
D -14.4 Phe296.B, Ile299.B, Trp313.B, Gly314.B, Ala316.B, Leu317.B, Val320.B, Thr524.B, Trp527.B, Ile528.B
E -13.4 Leu133.A, Ser134.A, Ala138.A, Ile142.A, Arg152.A, Phe155.A, Val159.A, Arg189.A, Ser190.A, Pro193.A
F -14.3 Thr136.A, Ala139.A, Leu140.A, Ile142.A, Gly143.A, Trp146.A, Ile402.B, Ile405.B, Gly406.B, Ile414.B
G -12.7 Ala80.A, Val83.A, Ile84.A, Leu87.A, Ile161.A, Leu164.A, Ala165.A, Val168.A, Thr169.A, Phe196.A
7etw_LS C -16.8 Arg110.A, Val114.A, Gly117.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
D -15 Ser69.A, Trp72.A, Val73.A, Cys76.A, Ala80.A, Ile84.A, Ile161.A, Ala165.A, Val177.A, Phe196.A
E -15 Phe37.A, Val40.A, Leu44.A, Phe67.A, Ser68.A, Ser69.A, Ala70.A, Trp71.A, Pro74.A
F -14.1 Asn130.A, Leu133.A, Ser134.A, Ala138.A, Ile142.A, Phe155.A, Val159.A, Leu186.A, Arg189.A, Ser190.A, Phe197.A
G -13.6 Leu285.B, Leu288.B, Val289.B, Tyr292.B, Ile293.B, Phe296.B, Thr534.B, Asp535.B, Gly538.B
H -13.4 Ala43.A, Leu46.A, Asn47.A, Leu49.A, Gln50.A, Cys77.A, Ala80.A, Ser81.A, Ile84.A, Phe115.A, Asn119.A, Ser122.A, Ala123.A, Tyr187.A, Leu192.A, Ile195.A, Phe196.A, Gly199.A, Met203.A
J -12.8 Leu38.B, Cys41.B, Tyr42.B, Pro43.B, Leu45.B, Lys46.B, Leu519.B, Ala522.B, Val526.B
Insig (in dimer conformation)
Insig-2 (subunit A) in dimer conformation, human, from 7etw
7etwA_CS B -13.1 Leu133.A, Ser134.A, Ala138.A, Ile142.A, Arg152.A, Phe155.A, Val159.A, Arg189.A, Ser190.A, Pro193.A
C -12.5 Val34.A, Ile38.A, Phe41.A, Leu42.A, Val45.A, Trp105.A, Met109.A, Val112.A, Val116.A, Ile206.A, Leu210.A
D -12.3 Cys76.A, Val83.A, Leu87.A, Leu157.A, Ile161.A, Leu164.A, Ala165.A, Val168.A
D -12.2 Arg110.A, Val114.A, Gly117.A, Ile118.A, Leu140.A, Gly143.A, Trp146.A, Thr147.A
7etwA_LS B -15.2 Ser69.A, Trp72.A, Val73.A, Cys76.A, Ala80.A, Ile84.A, Ile161.A, Ala165.A, Val177.A, Phe196.A
C -14.6 Phe37.A, Val40.A, Leu44.A, Phe67.A, Ser68.A, Ser69.A, Ala70.A, Trp71.A, Pro74.A
D -14.1 Asn130.A, Leu133.A, Ser134.A, Ala138.A, Ile142.A, Phe155.A, Val159.A, Leu186.A, Arg189.A, Ser190.A, Phe197.A
E -14.0 Arg110.A, Val114.A, Gly117.A, His120.A, Ala121.A, Lys124.A, Val125.A, Leu140.A, Thr147.A, Phe148.A
F -13.4 Ala43.A, Leu46.A, Asn47.A, Leu49.A, Gln50.A, Cys77.A, Ala80.A, Ser81.A, Ile84.A, Phe115.A, Asn119.A, Ser122.A, Ala123.A, Tyr187.A, Leu192.A, Ile195.A, Phe196.A, Gly199.A, Met203.A
Scap (in dimer conformation)
Scap (subunit B) in dimer conformation, human, from 7etw
7etwB_CS het -14.5 Phe296.B, Ile299.B, Trp313.B, Gly314.B, Ala316.B, Leu317.B, Val320.B, Thr524.B, Trp527.B, Ile528.B
7etwB_LS A -13.6 Leu285.B, Leu288.B, Val289.B, Tyr292.B, Ile293.B, Phe296.B, Thr534.B, Asp535.B, Gly538.B
C -12.5 Leu343.B, Ile348.B, Tyr351.B, Val355.B, Ile402.B, Ala413.B, Ile414.B, Phe417.B
D -12.8 Leu38.B, Cys41.B, Tyr42.B, Pro43.B, Leu45.B, Lys46.B, Leu519.B, Ala522.B, Val526.B
Bacterial Insig
Insig, bactreial, 4xu4
4xu4_CS B -13.4 Ile21.A, His24.A, Ser25.A, Val28.A, Trp43.A, Ala84.A, Val87.A, Val91.A
C -12.8 Thr105.A, Cys109.A, Gly156.A, Leu157.A, Pro162.A, Ala165.A, Pro166.A, Phe169.A
D -11.4 Ala84.A, Ala85.A, Gly88.A, Thr92.A, Leu95.A, Val96.A, Phe99.A, Leu107.A
1 -12.0 Phe12.A, Trp48.A, Ile51.A, Leu52.A, Ala55.A, Leu142.A, Leu145.A, Val147.A
4xu4_LS B -14.6 Arg77.A, Gln78.A, Gly81.A, Gly82.A, Ala85.A, Leu107.A, Ile114.A, Thr115.A, Val118.A, Leu119.A
C -12.7 Thr105.A, Trp116.A, Ala125.A, Val129.A, Pro162.A, Ala165.A, Pro166.A, Phe169.A
D -14 Leu52.A, Ala56.A, Ser59.A, Leu60.A, Leu63.A, Ile131.A, Ile134.A, Gly135.A, Val138.A, Tyr168.A
E -13 Val10.A, Leu14.A, Ile21.A, Ala79.A, Leu80.A, Val83.A, Leu178.A, Leu181.A, Ala182.A, Arg185.A
AlphaFold Strutures for Scap and Insig
AlphaFold Scap, human
Scap_CS B -14.5 Ile30.A, Ile37.A, Leu38.A, Cys41.A, Leu317.A, Val321.A, Leu328.A, Phe435.A, Val439.A, Ile442.A, Arg446.A
C -14.4 Tyr298.A, Tyr351.A, Val355.A, Leu358.A, Glu359.A, Leu362.A, Val507.A, Leu510.A, Ala511.A, Ala516.A
D -13.5 Ile348.A, Leu352.A, Val355.A, Leu510.A, Leu515.A, Ala516.A, Leu519.A, Ile520.A
E -13.0 Pro287.A, Thr291.A, Ile294.A, Tyr298.A, Tyr351.A, Val506.A, Val507.A, Leu510.A
F -12.9 Trp390.A, Met393.A, Lys394.A, Ala397.A, Thr398.A, Gly401.A, Leu404.A, Ile405.A, Phe408.A
G -14.4 Ala14.A, Phe15.A, His18.A, Met393.A, Met396.A, Val422.A, Val426.A, Phe429.A, Phe430.A, Met433.A, Leu722.A, Val723.A, Leu726.A
H -13.7 His18.A, Leu21.A, Phe32.A, Phe430.A, Leu434.A, Leu722.A, Leu725.A, Leu726.A, Leu729.A, Leu733.A
I -13.1 Thr4.A, Leu7.A, Trp390.A, Met393.A, Ala397.A, Leu400.A, Gly401.A, Leu404.A, Val422.A
Scap_LS B -13.1 Leu49.A, Pro50.A, Ile280.A, Leu285.A, Leu288.A, Val289.A, Tyr292.A, Phe296.A, Val320.A, Leu324.A, Leu328.A
C -13.0 Cys41.A, Leu44.A, Leu45.A, Leu47.A, Leu317.A, Val321.A, Leu324.A, Leu328.A, Phe435.A
D -12.4 Asn344.A, Ile348.A, Leu519.A, Ala522.A, Gly523.A, Val526.A, Trp527.A, Ile530.A
E -15.1 Met396.A, Leu400.A, Leu419.A, Val422.A, Val426.A, Val711.A, Ala712.A, Gly715.A, Leu716.A
F -12.8 Phe32.A, Phe35.A, Cys36.A, Ala39.A, Cys40.A, Tyr42.A, Leu333.A, Leu336.A, Phe430.A, Leu722.A, Leu726.A
AlphaFold Insig-2, human
Insig_CS B -12 Leu95.A, Arg152.A, Ser153.A, Gly156.A, Leu157.A, Gly160.A, Phe163.A, Leu164.A, Val167.A
C -12.2 Val114.A, Gly117.A, Ile118.A, Ala121.A, Leu140.A, Gly143.A, Trp146.A, Thr147.A
D -12.0 Val34.A, Phe37.A, Ile38.A, Val40.A, Phe41.A, Trp105.A, Leu210.A, Tyr213.A
Insig_LS B -13.9 Val114.A, Gly117.A, Ile118.A, His120.A, Ala121.A, Lys124.A, Leu140.A, Thr147.A, Phe148.A
C -13.9 Trp72.A, Val73.A, Cys76.A, Ala80.A, Val83.A, Ile84.A, Leu87.A, Ile161.A, Leu164.A, Ala165.A, Val168.A, Thr169.A, Leu172.A, Tyr178.A, Phe196.A
D -12.0 Trp72.A, Cys76.A, Val83.A, Leu87.A, Ile161.A, Leu164.A, Val168.A, Leu172.A
E -12.2 Val29.A, Gly32.A, Val33.A, Phe36.A, Trp71.A, Pro75.A, Thr79.A, Ala82.A, Leu86.A
Luminal Loops 
Luminal Loops on Scap-Insig-2 dimer
Scap-Insig-2 dimer, human, 7etw
7etw_LL C -9.1 Trp84.B, Ala88.B, Pro89.B, Val90.B, Ala91.B, Leu148.B, Val150.B, Asp152.B, Gln241.B, His242.B, Phe637.B, Tyr640.B, Asn641.B, Ile642.B, Arg647.B
D -8.6 Ala111.B, Phe115.B, Ile191.B, Ile192.B, Ile195.B, His196.B, Glu199.B, Thr202.B, Leu203.B, Lys210.B, Asp211.B, Phe214.B, Gly218.B, Lys219.B, Val223.B
E -8.4 Lys159.B, Leu160.B, Asn162.B, Leu163.B, Phe177.B, Trp178.B, Gln179.B, Asp181.B, Arg184.B, His198.B
F -8.3 Glu80.B, Gln81.B, Gln94.B, Ile96.B, Leu238.B, Ala245.B, Leu248.B, Gly249.B, Leu251.B, Arg252.B, Ala268.B, Glu269.B, Leu652.B, Val654.B
G -8.3 Phe97.B, Val98.B, Lys99.B, Val216.B, Pro217.B, Tyr220.B, Ser221.B, Ser233.B, Ser261.B, Pro262.B, Asn263.B, Lys627.B, Leu628.B, Ile655.B, Val657.B
H -8.1 Leu148.B, Val150.B, Asp152.B, Leu170.B, Leu172.B, Leu636.B, Phe637.B, Tyr640.B, Ile642.B, Arg647.B
I -8.0 Ala88.B, Ala91.B, Leu148.B, Val150.B, Leu170.B, Gln241.B, Leu636.B, Phe637.B, Tyr640.B, Ile642.B, Arg647.B
J -8.0 Gln52.A, Ser122.A, Ala123.A, Val125.A, Asp126.A, Phe127.A, Tyr178.A, Gln179.A, Tyr180.A, Asp184.A, Tyr187.A
K -8.0 Asn47.A, Leu48.A, Gln50.A, Ile51.A, Gln52.A, Arg53.A, Asn54.A, Pro60.A, Ser65.A, Ser68.A, Glu279.B, Gly281.B, Arg631.B
L -8 Glu80.B, Gln81.B, Gln94.B, Ile96.B, Ala245.B, Leu248.B, Gly249.B, Arg252.B, Ala268.B, Glu269.B, Leu652.B, Pro653.B, Val654.B
M -7.9 Asn47.A, Leu48.A, Gln50.A, Ile51.A, Gln52.A, Arg53.A, Asn54.A, Pro60.A, Ser65.A, Ser68.A, Glu278.B, Glu279.B, Gly281.B
N -7.8 Arg53.A, Asn54.A, Val55.A, Pro59.A, Pro60.A, Val62.A, Ser65.A, Glu278.B, Gly281.B, Val282.B, Ala283.B, Pro634.B, Phe637.B, Ser638.B, Ile642.B, Thr643.B, Leu644.B
O -7.8 Phe123.B, Glu127.B, Arg130.B, Asn131.B, Leu153.B, Arg161.B, Asn162.B, Leu164.B, Pro165.B, Glu166.B, His167.B, Cys169.B, Asn176.B, Gln179.B, Asn180.B
P -7.7 Arg130.B, Arg161.B, Asn162.B, Pro165.B, Glu166.B, His167.B, Asn176.B, Gln179.B, Asn180.B
 AlphaFold Scap, human
Scap_LL B -9.0 Pro48.A, Pro50.A, Gly51.A, Gly53.A, Pro54.A, Tyr220.A, Thr340.A, Leu343.A, Pro552.A, Leu553.A, Lys627.A, Leu628.A, Ser629.A, Phe630.A
C -8.7 Pro48.A, Gly53.A, Pro54.A, Val55.A, Lys277.A, Thr340.A, Leu343.A, Gln550.A, Pro552.A, Leu553.A, Leu628.A, Ser629.A, Phe630.A
D -8.5 Leu410.A, Val411.A, Pro412.A, Leu539.A, Arg540.A, Leu543.A, Ala544.A, Val547.A, Thr548.A, Gly554.A, Glu555.A, Ala557.A
F -8.4 His196.A, Glu199.A, Pro200.A, Lys201.A, Gln204.A, Ser206.A, Thr208.A, Asp211.A, Pro217.A, Gly218.A, Lys219.A, Lys627.A, Leu628.A, Ser629.A
G -8.3 Pro43.A, Lys46.A, Leu47.A, Pro48.A, Pro54.A, Thr205.A, Thr335.A, Leu336.A, Thr340.A, Pro552.A, Leu553.A, Phe630.A
H -8.3 Pro48.A, Gly51.A, Gly53.A, Pro54.A, Val55.A, Lys277.A, Thr340.A, Thr342.A, Leu343.A, Asn344.A, Gln550.A, Ser551.A, Pro552.A, Leu553.A, Phe630.A
I -8.3 Pro48.A, Gly53.A, Pro54.A, Gln204.A, Asp211.A, Pro217.A, Gly218.A, Lys219.A, Pro552.A, Leu553.A, Lys627.A, Leu628.A, Ser629.A, Phe630.A
J -8.1 Leu47.A, Pro48.A, Pro50.A, Gly51.A, Gly53.A, Pro54.A, Val55.A, Lys277.A, Thr340.A, Leu343.A, Gln550.A, Ser551.A, Pro552.A
L -8.0 Pro48.A, His196.A, Glu199.A, Gln204.A, Thr205.A, Ser206.A, Thr208.A, Lys210.A, Asp211.A, Pro217.A, Gly218.A, Lys219.A, Lys627.A, Leu628.A, Ser629.A, Phe630.A
N -8.0 Leu410.A, Val411.A, Pro412.A, Leu539.A, Arg540.A, Leu543.A, Ala544.A, Val547.A, Thr548.A, Glu555.A, Gly556.A, Ala557.A, Glu623.A