Alzheimer Teil 2:

Aufgabe:

Stellen Sie die Komplexe von beta-Sekretase und Inhibitor (1FKN, 1M4H) so dar, dass die
Liganden und die umliegenden Aminosäuren gut sichtbar sind.
1FKN Beta-Secretase Struktur mit Inhibitor
1M4H Kristallstruktur von Beta-Sakretase und Inhibitor OM00-3

Skript:

color red, chain A
color blue, chain C
color purple, chain B
create ligandC, chain C
create ligandD, chain D
cmd.hide("everything","1FKN")
select ligandC, active around 3.5
create chainB, chain B
select ligandD, chainB around 3.5
cmd.show("cartoon" ,"chainB")
cmd.hide("everything","chainB")
cmd.as("sticks" ,"chainB")
cmd.hide("everything","chainB")
cmd.show("cartoon" ,"chainB")
cmd.hide("everything","chainB")
cmd.show("ribbon" ,"ligandD")
cmd.dist("ligandC_polar_conts","(ligandC) and solvent","(ligandC) and not (solvent)",quiet=1,mode=2,label=0,reset=1);cmd.enable("ligandC_polar_conts")
cmd.dist("ligandC_polar_conts","(ligandC) and not solvent","(byobj (ligandC)) and (not (ligandC)) and (not solvent)",quiet=1,mode=2,label=0,reset=1);cmd.enable("ligandC_polar_conts")
cmd.dist("ligandC_polar_conts","(ligandC)","(byobj (ligandC)) and (not (ligandC))",quiet=1,mode=2,label=0,reset=1);cmd.enable("ligandC_polar_conts")
cmd.show("ribbon" ,"ligandC")
preset.ligand_cartoon("ligandD")
cmd.hide("everything","ligandD")
preset.ligands("ligandC")
png E:/6.SEMESTER/3D-Struk/Aufgaben/Alzheimer2.Teil/ligandC
preset.ligands("ligandD")
png E:/6.SEMESTER/3D-Struk/Aufgaben/Alzheimer2.Teil/1FKNbindung_ligandDanB
preset.ligand_cartoon("ligandD")
png E:/6.SEMESTER/3D-Struk/Aufgaben/Alzheimer2.Teil/1FKNbdg_ligDanB
preset.ligand_cartoon("ligandC")
cmd.center("ligandC_pol_conts",animate=-1)
preset.ligands("ligandC")
preset.ligand_cartoon("ligandC")
preset.ligand_sites("ligandC")
preset.ligand_sites_hq("ligandC")
preset.ligand_sites_trans("ligandC")
preset.simple("ligandD")
cmd.select('sele',"byresi((((sele) or byresi((1FKN`6296))) and ((byresi((1FKN`6296))) and byresi(sele))))")
preset.ligand_sites_mesh("ligandD")
preset.ligands("ligandD")
preset.ligand_sites("ligandC")
preset.ligand_sites_mesh("ligandC")
cmd.show("dashes" ,"ligandC_pol_conts")
cmd.select('sele',"byresi((((sele) or byresi((1FKN`257))) and ((byresi((1FKN`257))) and byresi(sele))))")
preset.simple("ligandC")
preset.ball_and_stick("ligandC")
cmd.dist("ligandC_polar_conts","(ligandC)","(byobj (ligandC)) and (not (ligandC))",quiet=1,mode=2,label=0,reset=1);cmd.enable("ligandC_polar_conts")
preset.ligand_cartoon("ligandC")

Ergebnis:

Die A und B Kette gehören zur Beta-Sekretase. An Ihnen binden als C und D Kette die Inhibitoren.