2RBE

the discovery of 2-anilinothiazolones as 11beta-hsd1 inhibitors

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 204
  • Norm. En. per Res.: -4.0489
• 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	-69.5168	-43.334	-642.236	-755.0868	195	30	35	26976	1	35	41
A-C	0.0	-10.7993	-22.4254	-33.2247	29	1	0	1399	0	7	6
A-D	0.0	0.0	-0.4072	-0.4072	7	0	0	69	0	4	1
B-C	0.0	5.0802	-7.5031	-2.4229	11	0	0	247	0	11	11
B-D	-24.9797	-34.407	-64.6318	-124.0185	58	12	0	3136	2	30	25
C-D	-99.6782	-51.6522	-674.644	-825.9744	204	29	35	28070	2	36	41

Interface residues

• A-B: ALA153A, ALA153B, ALA172A, ALA172B, ALA176A, ALA176B, ALA181A, ALA181B, ALA182A, ALA182B, ALA185A, ALA185B, ALA189A, ALA189B, ARG137A, ARG137B, ARG198A, ARG198B, ARG269A, ARG269B, ARG273A, ARG273B, ASN127A, ASN127B, ASN270A, ASN270B, ASP131A, ASP131B, ASP132A, ASP132B, ASP191A, ASP191B, ASP259A, ASP259B, ASP95A, ASP95B, GLU100A, GLU100B, GLU141A, GLU141B, GLU200A, GLU200B, GLU277A, GLU277B, GLU94A, GLU94B, GLY173A, GLY173B, GLY192A, GLY192B, GLY216A, GLY216B, GLY229B, HIS130A, HIS130B, HIS134A, HIS134B, HIS135A, HIS135B, HIS232B, ILE133A, ILE133B, ILE197A, ILE197B, ILE230A, ILE230B, ILE268A, ILE268B, ILE275A, ILE275B, LEU126B, LEU128A, LEU128B, LEU145A, LEU145B, LEU150A, LEU150B, LEU155A, LEU155B, LEU171A, LEU171B, LEU190A, LEU190B, LEU212A, LEU212B, 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, MET96A, MET96B, PHE129A, PHE129B, PHE144A, PHE144B, PHE188A, PHE188B, PHE193A, PHE193B, PHE194A, PHE194B, PHE278A, PHE278B, PRO156A, PRO156B, PRO178A, PRO178B, PRO271A, PRO271B, SER139A, SER139B, SER146A, SER146B, SER184A, SER184B, SER186A, SER186B, SER195A, SER195B, SER196A, SER196B, SER202A, SER202B, SER204A, SER204B, SER261A, SER261B, SER272A, SER272B, SER281A, SER281B, THR151A, THR151B, THR264A, THR264B, THR265A, THR265B, THR282A, THR97A, THR97B, TRP263A, TRP263B, TYR147A, TYR177A, TYR177B, TYR183A, TYR183B, TYR201A, TYR201B, TYR280A, TYR280B, TYR284A, VAL136A, VAL136B, VAL148A, VAL148B, VAL149A, VAL149B, VAL152A, VAL152B, VAL175A, VAL175B, VAL180A, VAL180B, VAL203A, VAL203B, VAL206A, VAL206B, VAL214A, VAL214B, VAL227B, VAL231B
• A-C: ALA104A, ALA153A, ALA154A, ALA90C, ALA99C, ARG205A, ARG66C, ASP95C, GLN101C, GLN105C, GLN160A, GLU100C, GLU94C, GLY107A, GLY111A, GLY112A, GLY91C, LEU109A, LEU155A, LEU158A, LYS108A, LYS159A, MET157A, MET96C, PHE98C, PRO156A, THR92C, THR97C, VAL103A
• A-D: ALA104A, ARG137D, GLN101A, GLU100A, HIS134D, THR97A, VAL152A
• B-C: ARG137C, ASN127B, ASP131B, ASP131C, ASP132B, GLU141C, HIS130B, HIS134C, ILE133C, LEU128B, LYS138C
• B-D: ALA104D, ALA106D, ALA65B, ALA90D, ALA99D, ARG137B, ARG137D, ARG66B, ASN123B, ASN127B, ASP131B, ASP132B, ASP95B, ASP95D, GLN101D, GLN105D, GLN72B, GLU100D, GLU141D, GLU69B, GLU94B, GLU94D, GLY107D, GLY111D, GLY91B, GLY91D, HIS134B, HIS135B, HIS87D, ILE133B, ILE89D, LEU109D, LEU71B, LYS108D, LYS138B, LYS138D, LYS44B, LYS68B, LYS68D, LYS73B, MET110D, MET93D, MET96D, PHE102D, PHE98D, SER125B, SER139B, SER43B, SER67B, THR122B, THR124B, THR222B, THR70B, THR92B, THR92D, THR97B, THR97D, VAL136B
• C-D: ALA153C, ALA153D, ALA172C, ALA172D, ALA176C, ALA176D, ALA181C, ALA181D, ALA182C, ALA182D, ALA185C, ALA185D, ALA189C, ALA189D, ALA99D, ARG137C, ARG137D, ARG198C, ARG198D, ARG205C, ARG269C, ARG269D, ARG273C, ARG273D, ASN127C, ASN127D, ASN270C, ASN270D, ASN285D, ASP131C, ASP131D, ASP132C, ASP132D, ASP191C, ASP191D, ASP259C, ASP259D, ASP95C, ASP95D, GLN234C, GLU100C, GLU100D, GLU141C, GLU141D, GLU200C, GLU200D, GLU277C, GLU277D, GLU94C, GLU94D, GLY173C, GLY173D, GLY192C, GLY192D, GLY216C, GLY216D, GLY229C, HIS130C, HIS130D, HIS134C, HIS134D, HIS135C, HIS135D, HIS232C, ILE133C, ILE133D, ILE197C, ILE197D, ILE230C, ILE230D, ILE268C, ILE268D, ILE275C, ILE275D, LEU126C, LEU126D, LEU128C, LEU128D, LEU145C, LEU145D, LEU150C, LEU150D, LEU155C, LEU155D, LEU171C, LEU171D, LEU190C, LEU190D, LEU212C, LEU212D, LEU217C, LEU217D, LEU266C, LEU266D, LEU267C, LEU267D, LEU276C, LEU276D, LEU279C, LEU279D, LYS138C, LYS138D, LYS159C, LYS159D, LYS174C, LYS174D, LYS187C, LYS187D, LYS199C, LYS199D, LYS274C, LYS274D, MET140C, MET140D, MET179C, MET179D, MET233C, MET233D, MET96C, MET96D, PHE129C, PHE129D, PHE144C, PHE144D, PHE188C, PHE188D, PHE193C, PHE193D, PHE194C, PHE194D, PHE278C, PHE278D, PRO156C, PRO156D, PRO178C, PRO178D, PRO271C, PRO271D, SER139C, SER139D, SER146C, SER146D, SER184C, SER184D, SER186C, SER186D, SER195C, SER195D, SER196C, SER196D, SER202C, SER202D, SER204C, SER204D, SER228C, SER261C, SER261D, SER272C, SER272D, SER281D, SER283D, THR151C, THR151D, THR264C, THR264D, THR265C, THR265D, THR282D, THR97C, THR97D, TRP263C, TRP263D, TYR147C, TYR147D, TYR177C, TYR177D, TYR183C, TYR183D, TYR201C, TYR201D, TYR280C, TYR280D, TYR284D, VAL136C, VAL136D, VAL148C, VAL148D, VAL149C, VAL149D, VAL152C, VAL152D, VAL175C, VAL175D, VAL180C, VAL180D, VAL203C, VAL203D, VAL206C, VAL206D, VAL214C, VAL214D, VAL227C, VAL231C, VAL231D