3P50

structure of propofol bound to a pentameric ligand-gated ion channel, glic

• Total interactions analyzed: 10
• Total true interactions: 10
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 214
  • Norm. En. per Res.: -2.2543
• Hub Node: A(4)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-B	-34.0229	-8.8688	-431.546	-474.4377	215	8	14	20239	1	51	50
A-C	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	0	1
A-D	0.0	0.0	-0.0007	-0.0007	2	0	0	2	0	0	1
A-E	-49.1908	-13.294	-418.27	-480.7548	214	8	14	19784	1	51	50
B-C	-39.6976	3.3993	-427.657	-463.9553	216	14	14	20227	2	51	50
B-D	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	0	1
B-E	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	0	1
C-D	-38.2189	-14.7867	-429.407	-482.4126	214	10	14	20157	2	52	50
C-E	0.0	0.0	-0.0007	-0.0007	2	0	0	2	0	0	1
D-E	-39.702	-3.2252	-427.218	-470.1453	214	12	14	20069	1	52	48

Interface residues

• A-B: ALA108A, ALA175B, ALA215A, ALA223A, ALA223B, ALA234A, ALA237A, ALA237B, ALA257B, ALA269B, ALA34B, ALA84B, ALA87A, ARG105A, ARG109A, ARG109B, ARG133B, ARG138B, ARG179B, ARG192A, ARG293A, ARG296A, ARG62A, ARG77B, ARG85A, ARG85B, ASN152A, ASN200A, ASN224A, ASN224B, ASN239A, ASN239B, ASN245A, ASN40A, ASN80B, ASN83B, ASP136B, ASP145A, ASP154A, ASP161A, ASP178B, ASP32A, ASP32B, ASP86A, ASP88A, ASP91A, CYS27A, GLN101A, GLN193A, GLN276A, GLU104A, GLU147A, GLU177B, GLU181B, GLU222A, GLU222B, GLU243B, GLU26A, GLU272B, GLU35B, GLU67A, GLU75B, GLU82B, GLY150A, GLY159A, GLY21A, GLY256B, HIS127B, HIS235A, HIS235B, HIS277B, ILE131B, ILE198A, ILE201A, ILE202A, ILE208A, ILE211A, ILE22A, ILE233A, ILE233B, ILE236B, ILE240A, ILE240B, ILE259B, ILE25A, ILE262B, ILE271B, ILE76B, ILE92A, LEU103A, LEU111B, LEU114B, LEU130B, LEU157A, LEU176B, LEU203A, LEU206A, LEU209A, LEU227A, LEU227B, LEU232A, LEU232B, LEU241A, LEU241B, LEU246A, LEU246B, LEU24A, LEU264B, LEU43A, LEU45A, LYS148A, LYS151A, LYS183B, LYS248B, LYS280A, LYS33B, LYS38A, LYS64A, MET205A, MET252B, MET261B, PHE106A, PHE116B, PHE156A, PHE174B, PHE195A, PHE207A, PHE210A, PHE216A, PHE238A, PHE260B, PHE265B, PHE267B, PHE314B, PHE42A, PHE78B, PRO113B, PRO120A, PRO199A, PRO204A, PRO247B, PRO250B, PRO7B, SER107A, SER112B, SER134B, SER196A, SER212A, SER218A, SER220A, SER230A, SER230B, SER29A, SER44A, SER6B, SER93A, THR137B, THR158A, THR214A, THR219A, THR226A, THR226B, THR231A, THR244A, THR244B, THR249B, THR253B, THR274B, THR292A, THR36B, THR65A, TRP160A, TRP213A, TRP217A, TRP72B, TYR102A, TYR119A, TYR129B, TYR194A, TYR197A, TYR221A, TYR221B, TYR23A, TYR251B, TYR263B, TYR266B, TYR278B, TYR28A, VAL110B, VAL132B, VAL135B, VAL149A, VAL155A, VAL225A, VAL225B, VAL228A, VAL228B, VAL229A, VAL229B, VAL242A, VAL242B, VAL268B, VAL270B, VAL273B, VAL275B, VAL281B, VAL39A, VAL5B, VAL61A, VAL63A, VAL79B, VAL81B, VAL89A, VAL90A, VAL94A
• A-C: THR226A, THR226C
• A-D: THR226A, THR226D
• A-E: ALA108E, ALA175A, ALA215E, ALA223A, ALA223E, ALA234E, ALA237A, ALA237E, ALA257A, ALA269A, ALA34A, ALA84A, ALA87E, ARG105E, ARG109A, ARG109E, ARG133A, ARG179A, ARG192E, ARG293E, ARG296E, ARG62E, ARG77A, ARG85A, ARG85E, ASN152E, ASN200E, ASN224A, ASN224E, ASN239A, ASN239E, ASN245E, ASN40E, ASN80A, ASN83A, ASP136A, ASP145E, ASP154E, ASP161E, ASP178A, ASP32A, ASP32E, ASP86E, ASP88E, ASP91E, CYS27E, GLN101E, GLN193E, GLN276E, GLU104E, GLU147E, GLU177A, GLU181A, GLU222A, GLU222E, GLU243A, GLU26E, GLU272A, GLU282A, GLU35A, GLU67E, GLU75A, GLU82A, GLY150E, GLY159E, GLY21E, GLY256A, HIS127A, HIS235A, HIS235E, HIS277A, ILE131A, ILE198E, ILE201E, ILE202E, ILE208E, ILE211E, ILE22E, ILE233A, ILE233E, ILE236A, ILE240A, ILE240E, ILE259A, ILE25E, ILE262A, ILE271A, ILE76A, ILE92E, LEU103E, LEU111A, LEU114A, LEU130A, LEU157E, LEU176A, LEU203E, LEU206E, LEU209E, LEU227A, LEU227E, LEU232A, LEU232E, LEU241A, LEU241E, LEU246A, LEU246E, LEU24E, LEU264A, LEU43E, LEU45E, LYS148E, LYS151E, LYS183A, LYS248A, LYS280E, LYS33A, LYS38E, LYS64E, MET205E, MET252A, MET261A, PHE106E, PHE116A, PHE156E, PHE174A, PHE195E, PHE207E, PHE210E, PHE216E, PHE238E, PHE260A, PHE265A, PHE267A, PHE42E, PHE78A, PRO113A, PRO120E, PRO199E, PRO204E, PRO247A, PRO250A, PRO7A, SER107E, SER112A, SER134A, SER196E, SER212E, SER218E, SER220E, SER230A, SER230E, SER29E, SER44E, SER6A, SER93E, THR137A, THR158E, THR214E, THR219E, THR226A, THR226E, THR231E, THR244A, THR244E, THR249A, THR253A, THR274A, THR292E, THR36A, THR65E, TRP160E, TRP213E, TRP217E, TRP72A, TYR102E, TYR119E, TYR129A, TYR194E, TYR197E, TYR221A, TYR221E, TYR23E, TYR251A, TYR263A, TYR266A, TYR278A, TYR28E, VAL110A, VAL132A, VAL135A, VAL149E, VAL155E, VAL225A, VAL225E, VAL228A, VAL228E, VAL229A, VAL229E, VAL242A, VAL242E, VAL268A, VAL270A, VAL273A, VAL275A, VAL281A, VAL39E, VAL5A, VAL61E, VAL63E, VAL79A, VAL81A, VAL89E, VAL90E, VAL94E
• B-C: ALA108B, ALA175C, ALA215B, ALA223B, ALA223C, ALA234B, ALA237B, ALA237C, ALA257C, ALA269C, ALA34C, ALA84C, ALA87B, ARG105B, ARG109B, ARG109C, ARG133C, ARG179C, ARG192B, ARG293B, ARG296B, ARG62B, ARG77C, ARG85B, ARG85C, ASN152B, ASN200B, ASN224B, ASN224C, ASN239B, ASN239C, ASN245B, ASN40B, ASN80C, ASN83C, ASP136C, ASP145B, ASP154B, ASP161B, ASP178C, ASP32B, ASP32C, ASP86B, ASP88B, ASP91B, CYS27B, GLN101B, GLN193B, GLN276B, GLU104B, GLU147B, GLU177C, GLU181C, GLU222B, GLU222C, GLU243C, GLU26B, GLU272C, GLU35C, GLU67B, GLU75C, GLU82C, GLY150B, GLY159B, GLY21B, GLY256C, GLY60B, HIS127C, HIS235B, HIS235C, HIS277C, ILE131C, ILE198B, ILE201B, ILE202B, ILE208B, ILE211B, ILE22B, ILE233B, ILE233C, ILE236C, ILE240B, ILE240C, ILE259C, ILE25B, ILE262C, ILE271C, ILE76C, ILE92B, LEU103B, LEU111C, LEU114C, LEU130C, LEU146B, LEU157B, LEU176C, LEU203B, LEU206B, LEU209B, LEU227B, LEU227C, LEU232B, LEU232C, LEU241B, LEU241C, LEU246B, LEU246C, LEU24B, LEU264C, LEU43B, LYS148B, LYS151B, LYS183C, LYS248C, LYS280B, LYS33C, LYS38B, LYS64B, MET205B, MET252C, MET261C, PHE106B, PHE116C, PHE156B, PHE174C, PHE195B, PHE207B, PHE210B, PHE216B, PHE238B, PHE260C, PHE265C, PHE267C, PHE314C, PHE42B, PHE78C, PRO113C, PRO120B, PRO199B, PRO204B, PRO247C, PRO250C, PRO7C, SER107B, SER112C, SER134C, SER196B, SER212B, SER218B, SER220B, SER230B, SER230C, SER29B, SER44B, SER6C, SER93B, SER95B, THR137C, THR158B, THR214B, THR219B, THR226B, THR226C, THR231B, THR244B, THR244C, THR249C, THR253C, THR274C, THR292B, THR36C, THR65B, TRP160B, TRP213B, TRP217B, TRP72C, TYR102B, TYR119B, TYR129C, TYR194B, TYR197B, TYR221B, TYR221C, TYR23B, TYR251C, TYR263C, TYR266C, TYR278C, TYR28B, VAL110C, VAL132C, VAL135C, VAL149B, VAL155B, VAL225B, VAL225C, VAL228B, VAL228C, VAL229B, VAL229C, VAL242B, VAL242C, VAL268C, VAL270C, VAL273C, VAL275C, VAL281C, VAL39B, VAL5C, VAL61B, VAL63B, VAL79C, VAL81C, VAL89B, VAL90B, VAL94B
• B-D: THR226B, THR226D
• B-E: THR226B, THR226E
• C-D: ALA108C, ALA175D, ALA215C, ALA223C, ALA223D, ALA234C, ALA237C, ALA237D, ALA257D, ALA269D, ALA34D, ALA84D, ALA87C, ARG105C, ARG109C, ARG109D, ARG133D, ARG138D, ARG179D, ARG192C, ARG293C, ARG296C, ARG62C, ARG77D, ARG85C, ARG85D, ASN152C, ASN200C, ASN224C, ASN224D, ASN239C, ASN239D, ASN245C, ASN40C, ASN80D, ASN83D, ASP136D, ASP145C, ASP154C, ASP161C, ASP178D, ASP32C, ASP32D, ASP86C, ASP88C, ASP91C, CYS27C, GLN101C, GLN193C, GLN276C, GLU104C, GLU147C, GLU177D, GLU181D, GLU222C, GLU222D, GLU243D, GLU26C, GLU272D, GLU35D, GLU67C, GLU75D, GLU82D, GLY150C, GLY159C, GLY21C, GLY256D, HIS127D, HIS235C, HIS235D, HIS277D, ILE131D, ILE198C, ILE201C, ILE202C, ILE208C, ILE211C, ILE22C, ILE233C, ILE233D, ILE236D, ILE240C, ILE240D, ILE259D, ILE25C, ILE262D, ILE271D, ILE76D, ILE92C, LEU103C, LEU111D, LEU114D, LEU130D, LEU157C, LEU176D, LEU203C, LEU206C, LEU209C, LEU227C, LEU227D, LEU232C, LEU232D, LEU241C, LEU241D, LEU246C, LEU246D, LEU24C, LEU264D, LEU43C, LEU45C, LYS148C, LYS151C, LYS183D, LYS248D, LYS280C, LYS33D, LYS38C, LYS64C, MET205C, MET252D, MET261D, PHE106C, PHE116D, PHE156C, PHE174D, PHE195C, PHE207C, PHE210C, PHE216C, PHE238C, PHE260D, PHE265D, PHE267D, PHE42C, PHE78D, PRO113D, PRO120C, PRO199C, PRO204C, PRO247D, PRO250D, PRO7D, SER107C, SER112D, SER134D, SER196C, SER212C, SER218C, SER220C, SER230C, SER230D, SER29C, SER44C, SER6D, SER93C, SER95C, THR137D, THR158C, THR214C, THR219C, THR226C, THR226D, THR231C, THR244C, THR244D, THR249D, THR253D, THR274D, THR292C, THR36D, THR65C, TRP160C, TRP213C, TRP217C, TYR102C, TYR119C, TYR129D, TYR194C, TYR197C, TYR221C, TYR221D, TYR23C, TYR251D, TYR263D, TYR266D, TYR278D, TYR28C, VAL110D, VAL132D, VAL135D, VAL149C, VAL155C, VAL225C, VAL225D, VAL228C, VAL228D, VAL229C, VAL229D, VAL242C, VAL242D, VAL268D, VAL270D, VAL273D, VAL275D, VAL281D, VAL39C, VAL5D, VAL61C, VAL63C, VAL79D, VAL81D, VAL89C, VAL90C, VAL94C
• C-E: THR226C, THR226E
• D-E: ALA108D, ALA175E, ALA215D, ALA223D, ALA223E, ALA234D, ALA237D, ALA237E, ALA257E, ALA269E, ALA34E, ALA84E, ALA87D, ARG105D, ARG109D, ARG109E, ARG133E, ARG179E, ARG192D, ARG293D, ARG296D, ARG62D, ARG77E, ARG85D, ARG85E, ASN152D, ASN200D, ASN224D, ASN224E, ASN239D, ASN239E, ASN245D, ASN40D, ASN80E, ASN83E, ASP136E, ASP145D, ASP154D, ASP161D, ASP178E, ASP32D, ASP32E, ASP86D, ASP88D, ASP91D, CYS27D, GLN101D, GLN193D, GLN276D, GLU104D, GLU147D, GLU177E, GLU181E, GLU222D, GLU222E, GLU243E, GLU26D, GLU272E, GLU282E, GLU35E, GLU67D, GLU75E, GLU82E, GLY150D, GLY159D, GLY21D, GLY256E, HIS127E, HIS235D, HIS235E, HIS277E, ILE131E, ILE198D, ILE201D, ILE202D, ILE208D, ILE211D, ILE22D, ILE233D, ILE233E, ILE236E, ILE240D, ILE240E, ILE259E, ILE25D, ILE262E, ILE271E, ILE76E, ILE92D, LEU103D, LEU111E, LEU114E, LEU130E, LEU157D, LEU176E, LEU203D, LEU206D, LEU209D, LEU227D, LEU227E, LEU232D, LEU232E, LEU241D, LEU241E, LEU246D, LEU246E, LEU24D, LEU264E, LEU43D, LEU45D, LYS148D, LYS151D, LYS183E, LYS248E, LYS280D, LYS33E, LYS38D, LYS64D, MET205D, MET252E, MET261E, PHE106D, PHE116E, PHE156D, PHE174E, PHE195D, PHE207D, PHE210D, PHE216D, PHE238D, PHE260E, PHE265E, PHE267E, PHE42D, PHE78E, PRO113E, PRO120D, PRO199D, PRO204D, PRO247E, PRO250E, PRO7E, SER107D, SER112E, SER134E, SER196D, SER212D, SER218D, SER220D, SER230D, SER230E, SER29D, SER44D, SER6E, SER93D, THR137E, THR158D, THR214D, THR219D, THR226D, THR226E, THR231D, THR244D, THR244E, THR249E, THR253E, THR274E, THR292D, THR36E, THR65D, TRP160D, TRP213D, TRP217D, TRP72E, TYR102D, TYR119D, TYR129E, TYR194D, TYR197D, TYR221D, TYR221E, TYR23D, TYR251E, TYR263E, TYR266E, TYR278E, TYR28D, VAL110E, VAL132E, VAL135E, VAL149D, VAL155D, VAL225D, VAL225E, VAL228D, VAL228E, VAL229D, VAL229E, VAL242D, VAL242E, VAL268E, VAL270E, VAL273E, VAL275E, VAL281E, VAL39D, VAL5E, VAL61D, VAL63D, VAL79E, VAL81E, VAL89D, VAL90D, VAL94D