3CH6

crystal structure of 11beta-hsd1 double mutant (l262r, f278e) complexed with (3,3-dimethylpiperidin-1-yl)(6-(3- fluoro-4-methylphenyl)pyridin-2-yl)methanone

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 223
  • Norm. En. per Res.: -4.5454
• Hub Node: A(3)

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	-146.899	-49.9499	-816.78	-1013.6289	223	35	38	31934	4	40	46
A-D	0.0	-12.5412	-50.1712	-62.7124	41	2	4	2738	0	7	10
A-E	0.0	0.0	-4.1462	-4.1462	15	0	0	452	0	0	0
B-D	0.0	0.0	-6.5436	-6.5436	17	0	0	606	0	0	0
B-E	0.0	4.3681	-88.4314	-84.0633	48	13	2	3936	0	8	13
D-E	-126.9182	-49.0878	-757.296	-933.302	215	33	39	30155	3	38	40

Interface residues

• A-B: ALA153A, ALA153B, ALA172A, ALA172B, ALA176A, ALA176B, ALA181A, ALA181B, ALA182A, ALA182B, ALA185A, ALA185B, ALA189A, ALA189B, ARG137A, ARG137B, ARG198A, ARG198B, ARG262A, ARG262B, ARG269A, ARG269B, ARG273A, ARG273B, ARG288A, ARG288B, ASN127A, ASN127B, ASN270A, ASN270B, ASN285A, ASN285B, ASP131A, ASP131B, ASP132A, ASP132B, ASP191A, ASP191B, ASP259A, ASP259B, ASP287A, ASP287B, ASP95A, ASP95B, CYS272A, CYS272B, GLN234A, GLN234B, GLU100A, GLU100B, GLU141A, GLU141B, GLU200A, GLU200B, GLU277A, GLU277B, GLU278A, GLU278B, GLU94A, GLU94B, GLY173A, GLY173B, GLY192A, GLY192B, GLY216A, GLY216B, GLY229A, GLY229B, HIS130A, HIS130B, HIS134A, HIS134B, HIS135A, HIS135B, HIS232A, HIS232B, ILE133A, ILE133B, ILE197A, ILE197B, ILE230A, ILE230B, ILE268A, ILE268B, ILE275A, ILE275B, LEU126A, LEU126B, LEU128A, LEU128B, LEU145A, LEU145B, LEU150A, LEU150B, LEU155A, LEU155B, LEU171A, LEU171B, LEU190A, LEU190B, LEU212A, LEU212B, LEU217A, LEU217B, LEU266A, LEU266B, LEU267A, LEU267B, LEU276A, LEU276B, LEU279A, LEU279B, LYS138A, LYS138B, LYS159A, LYS159B, LYS174A, LYS174B, LYS187A, LYS187B, LYS199A, LYS199B, LYS274A, LYS274B, MET140A, MET140B, MET179A, MET179B, MET233A, MET233B, MET286A, MET286B, MET96A, MET96B, PHE129A, PHE129B, PHE144A, PHE144B, PHE188A, PHE188B, PHE193A, PHE193B, PHE194A, PHE194B, PHE289A, PRO156A, PRO156B, PRO178A, PRO178B, PRO271A, PRO271B, SER139A, SER139B, SER146A, SER146B, SER184A, SER184B, SER186A, SER186B, SER195A, SER195B, SER196A, SER196B, SER202A, SER202B, SER204A, SER204B, SER228A, SER228B, SER260A, SER261A, SER261B, SER281A, SER281B, SER283A, SER283B, THR151A, THR151B, THR264A, THR264B, THR265A, THR265B, THR282A, THR282B, THR97A, THR97B, TRP263A, TRP263B, TYR147A, TYR147B, TYR177A, TYR177B, TYR183A, TYR183B, TYR201A, TYR201B, TYR257A, TYR280A, TYR280B, TYR284A, TYR284B, VAL136A, VAL136B, VAL148A, VAL148B, VAL149A, VAL149B, VAL152A, VAL152B, VAL175A, VAL175B, VAL180A, VAL180B, VAL203A, VAL203B, VAL206A, VAL206B, VAL214A, VAL214B, VAL227A, VAL227B, VAL231A, VAL231B
• A-D: ARG21D, ARG262A, ARG262D, ARG269A, ARG269D, ASN24D, ASN270A, ASN270D, CYS272A, CYS272D, GLU25D, GLU26A, GLU277A, GLU277D, GLU278A, GLU278D, GLY22D, ILE268A, ILE268D, ILE275A, ILE275D, LEU266A, LEU266D, LEU267A, LEU267D, LEU276A, LEU276D, LEU279A, LEU279D, LYS274A, LYS274D, PRO271A, PRO271D, SER281A, SER281D, THR265A, THR265D, THR282A, THR282D, TRP263A, TRP263D
• A-E: CYS272A, CYS272E, ILE275A, ILE275E, LEU266A, LEU266E, LEU267A, LEU267E, LEU276A, LEU279A, LEU279E, PRO271A, PRO271E, TRP263A, TRP263E
• B-D: ASN270B, CYS272B, CYS272D, ILE275B, ILE275D, LEU266B, LEU266D, LEU267B, LEU267D, LEU276B, LEU276D, LEU279B, LEU279D, PRO271B, PRO271D, TRP263B, TRP263D
• B-E: ARG262B, ARG262E, ARG269B, ARG269E, ARG273B, ARG273E, ASN270B, ASN270E, CYS272B, CYS272E, GLU25B, GLU25E, GLU26B, GLU26E, GLU277B, GLU277E, GLU278B, GLU278E, GLY22B, ILE268B, ILE268E, ILE275B, ILE275E, LEU266B, LEU266E, LEU267B, LEU267E, LEU276B, LEU276E, LEU279B, LEU279E, LYS274B, LYS274E, PRO271B, PRO271E, SER261B, SER261E, SER281B, THR264B, THR264E, THR265B, THR265E, THR282B, THR282E, TRP263B, TRP263E, TYR280B, TYR280E
• D-E: ALA153D, ALA153E, ALA172D, ALA172E, ALA176D, ALA176E, ALA181D, ALA181E, ALA182D, ALA182E, ALA185D, ALA185E, ALA189D, ALA189E, ARG137D, ARG137E, ARG198D, ARG198E, ARG262D, ARG262E, ARG269D, ARG269E, ARG273D, ARG273E, ASN127D, ASN127E, ASN270D, ASN270E, ASN285E, ASP131D, ASP131E, ASP132D, ASP132E, ASP191D, ASP191E, ASP259D, ASP259E, ASP287E, ASP95D, ASP95E, CYS272D, CYS272E, GLN234D, GLN234E, GLU100D, GLU100E, GLU141D, GLU141E, GLU200D, GLU200E, GLU277D, GLU277E, GLU278D, GLU278E, GLU94D, GLU94E, GLY173D, GLY173E, GLY192D, GLY192E, GLY216D, GLY216E, GLY229D, GLY229E, HIS130D, HIS130E, HIS134D, HIS134E, HIS135D, HIS135E, HIS232D, HIS232E, ILE133D, ILE133E, ILE197D, ILE197E, ILE230D, ILE230E, ILE268D, ILE268E, ILE275D, ILE275E, LEU126D, LEU126E, LEU128D, LEU128E, LEU145D, LEU145E, LEU150D, LEU150E, LEU155D, LEU155E, LEU171D, LEU171E, LEU190D, LEU190E, LEU212D, LEU212E, LEU217D, LEU217E, LEU266D, LEU266E, LEU267D, LEU267E, LEU276D, LEU276E, LEU279D, LEU279E, LYS138D, LYS138E, LYS159D, LYS159E, LYS174D, LYS174E, LYS187D, LYS187E, LYS199D, LYS199E, LYS274D, LYS274E, MET140D, MET140E, MET179D, MET179E, MET233D, MET233E, MET286E, MET96D, MET96E, PHE129D, PHE129E, PHE144D, PHE144E, PHE188D, PHE188E, PHE193D, PHE193E, PHE194D, PHE194E, PRO156D, PRO156E, PRO178D, PRO178E, PRO271D, PRO271E, SER139D, SER139E, SER146D, SER146E, SER184D, SER184E, SER186D, SER186E, SER195D, SER195E, SER196D, SER196E, SER202D, SER202E, SER204D, SER204E, SER260D, SER260E, SER261D, SER261E, SER281D, SER281E, SER283D, SER283E, THR151D, THR151E, THR264D, THR264E, THR265D, THR265E, THR282D, THR282E, THR97D, THR97E, TRP263D, TRP263E, TYR147D, TYR147E, TYR177D, TYR177E, TYR183D, TYR183E, TYR201D, TYR201E, TYR280D, TYR280E, TYR284D, TYR284E, VAL136D, VAL136E, VAL148D, VAL148E, VAL149D, VAL149E, VAL152D, VAL152E, VAL175D, VAL175E, VAL180D, VAL180E, VAL203D, VAL203E, VAL206D, VAL206E, VAL214D, VAL214E, VAL227D, VAL227E, VAL231D, VAL231E