3OQ1

crystal structure of 11beta-hydroxysteroid dehydrogenase-1 (11b-hsd1) in complex with diarylsulfone inhibitor

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 225
  • Norm. En. per Res.: -4.0848
• 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	0.0	2.5703	30.1472	32.7174	65	27	7	4441	0	0	9
A-C	0.0	0.0	-13.0312	-13.0312	18	0	0	552	0	0	0
A-D	-43.9177	-32.3841	-597.525	-673.8268	193	31	35	25843	1	32	37
B-C	-100.4256	-60.5454	-758.111	-919.0819	225	45	38	31814	3	36	43
B-D	0.0	0.0	-7.6021	-7.6021	20	1	0	532	0	0	0
C-D	0.0	0.9547	-45.9648	-45.0101	42	1	4	2808	0	0	9

Interface residues

• A-B: ALA51A, ALA55A, ALA59A, ARG269A, ARG269B, ARG28A, ASN24A, ASN24B, ASN270A, ASN270B, GLN33A, GLU25A, GLU25B, GLU26A, GLU26B, GLU277A, GLU30A, GLU49A, GLY58A, HIS1B, HIS53A, ILE246A, ILE268A, ILE268B, ILE275A, ILE275B, LEU23B, LEU243A, LEU262A, LEU262B, LEU266A, LEU266B, LEU267A, LEU267B, LEU276A, LEU276B, LEU279A, LEU279B, LEU32A, LEU54A, LYS247A, LYS274A, LYS274B, LYS56A, MET31A, MET50A, MET57A, PHE278A, PHE278B, PHE27A, PRO22B, PRO271A, PRO271B, PRO29A, SER261A, SER261B, SER272A, SER272B, THR264A, THR264B, THR265A, THR265B, TRP263A, TRP263B, TYR52A
• A-C: ILE275A, ILE275C, LEU266A, LEU266C, LEU267A, LEU267C, LEU276A, LEU276C, MET233A, PRO271A, PRO271C, SER261A, SER272A, SER272C, THR264A, THR264C, TRP263A, TRP263C
• A-D: ALA153A, ALA153D, ALA172A, ALA172D, ALA176A, ALA176D, ALA181A, ALA181D, ALA182A, ALA182D, ALA185A, ALA185D, ALA189A, ALA189D, ALA99D, ARG137A, ARG137D, ARG198A, ARG198D, ARG269A, ARG269D, ARG273A, ARG273D, ASN127A, ASN127D, ASN270A, ASN270D, ASP131A, ASP131D, ASP132A, ASP132D, ASP191A, ASP191D, ASP259A, ASP259D, ASP95A, ASP95D, GLU100A, GLU100D, GLU141A, GLU141D, GLU200A, GLU200D, GLU277A, GLU277D, GLU94A, GLU94D, GLY173A, GLY173D, GLY192A, GLY192D, GLY216A, GLY216D, HIS130A, HIS130D, HIS134A, HIS134D, HIS135A, HIS135D, HIS232A, ILE133A, ILE133D, ILE197A, ILE197D, ILE230A, ILE230D, ILE268A, ILE268D, ILE275A, ILE275D, LEU126D, LEU128A, LEU128D, LEU145A, LEU145D, LEU150A, LEU150D, LEU155A, LEU155D, LEU171A, LEU171D, LEU190A, LEU190D, LEU212A, LEU212D, LEU217A, LEU217D, LEU266A, LEU266D, LEU267A, LEU267D, LEU276A, LEU276D, LEU279A, LEU279D, LYS138A, LYS138D, LYS159A, LYS159D, LYS174A, LYS174D, LYS187A, LYS187D, LYS199A, LYS199D, LYS274A, LYS274D, MET140A, MET140D, MET179A, MET179D, MET233A, MET233D, MET96A, MET96D, PHE129A, PHE129D, PHE144A, PHE144D, PHE188A, PHE188D, PHE193A, PHE193D, PHE194A, PHE194D, PHE278A, PHE278D, PRO156A, PRO156D, PRO178A, PRO178D, PRO271A, PRO271D, SER139A, SER139D, SER146A, SER146D, SER184A, SER184D, SER186A, SER186D, SER195A, SER195D, SER196A, SER196D, SER202A, SER202D, SER204A, SER204D, SER260A, SER261A, SER261D, SER272A, SER272D, SER281A, SER281D, THR151A, THR151D, THR264A, THR264D, THR265A, THR265D, THR97A, THR97D, TRP263A, TRP263D, TYR147A, TYR177A, TYR177D, TYR183A, TYR183D, TYR201A, TYR201D, TYR280A, TYR280D, VAL136A, VAL136D, VAL148A, VAL148D, VAL149A, VAL149D, VAL152A, VAL152D, VAL175A, VAL175D, VAL180A, VAL180D, VAL203A, VAL203D, VAL206A, VAL206D, VAL231A, VAL231D
• B-C: ALA153B, ALA153C, ALA172B, ALA172C, ALA176B, ALA176C, ALA181B, ALA181C, ALA182B, ALA182C, ALA185B, ALA185C, ALA189B, ALA189C, ALA226B, ALA99C, ARG137B, ARG137C, ARG198B, ARG198C, ARG205B, ARG269B, ARG269C, ARG273B, ARG273C, ARG288C, ASN127B, ASN127C, ASN270B, ASN270C, ASN285B, ASN285C, ASP131B, ASP131C, ASP132B, ASP132C, ASP191B, ASP191C, ASP259B, ASP259C, ASP287B, ASP287C, ASP95B, ASP95C, GLN234B, GLN234C, GLU100B, GLU100C, GLU141B, GLU141C, GLU200B, GLU200C, GLU277B, GLU277C, GLU94B, GLU94C, GLY173B, GLY173C, GLY192B, GLY192C, GLY216B, GLY216C, GLY229B, GLY229C, HIS130B, HIS130C, HIS134B, HIS134C, HIS135B, HIS135C, HIS232B, HIS232C, ILE133B, ILE133C, ILE197B, ILE197C, ILE230B, ILE230C, ILE268B, ILE268C, ILE275B, ILE275C, LEU126B, LEU126C, LEU128B, LEU128C, LEU145B, LEU145C, LEU150B, LEU150C, LEU155B, LEU155C, LEU171B, LEU171C, LEU190B, LEU190C, LEU212C, LEU217B, LEU217C, LEU262B, LEU266B, LEU266C, LEU267B, LEU267C, LEU276B, LEU276C, LEU279B, LEU279C, LYS138B, LYS138C, LYS159B, LYS159C, LYS174B, LYS174C, LYS187B, LYS187C, LYS199B, LYS199C, LYS225B, LYS274B, LYS274C, MET140B, MET140C, MET179B, MET179C, MET233B, MET233C, MET286B, MET286C, MET93C, MET96B, MET96C, PHE129B, PHE129C, PHE144B, PHE144C, PHE188B, PHE188C, PHE193B, PHE193C, PHE194B, PHE194C, PHE278B, PHE278C, PHE289C, PRO156B, PRO156C, PRO178B, PRO178C, PRO271B, PRO271C, SER125B, SER139B, SER139C, SER146B, SER146C, SER184B, SER184C, SER186B, SER186C, SER195B, SER195C, SER196B, SER196C, SER202B, SER202C, SER204B, SER204C, SER228B, SER228C, SER260B, SER260C, SER261B, SER261C, SER272B, SER272C, SER281B, SER281C, SER283B, SER283C, THR151B, THR151C, THR264B, THR264C, THR265B, THR265C, THR282B, THR282C, THR97B, THR97C, TRP263B, TRP263C, TYR177B, TYR177C, TYR183B, TYR183C, TYR201B, TYR201C, TYR257B, TYR280B, TYR280C, TYR284B, TYR284C, VAL136B, VAL136C, VAL148B, VAL148C, VAL149B, VAL149C, VAL152B, VAL152C, VAL175B, VAL175C, VAL180B, VAL180C, VAL203B, VAL203C, VAL206B, VAL206C, VAL214B, VAL214C, VAL227B, VAL227C, VAL231B, VAL231C
• B-D: ILE275B, ILE275D, LEU266B, LEU266D, LEU267B, LEU267D, LEU276D, LEU279B, LEU279D, MET233B, MET233D, PRO271B, PRO271D, SER261B, SER272B, SER272D, THR264B, THR264D, TRP263B, TRP263D
• C-D: ARG269C, ARG269D, ARG273C, ASN24C, ASN24D, ASN270C, ASN270D, GLU25D, GLU26D, GLU277C, ILE268C, ILE268D, ILE275C, ILE275D, LEU262C, LEU262D, LEU266C, LEU266D, LEU267C, LEU267D, LEU276C, LEU276D, LEU279C, LEU279D, LYS274C, LYS274D, PHE278C, PHE278D, PRO271C, PRO271D, SER272C, SER272D, SER281C, SER281D, SER283C, THR264C, THR265D, THR282C, TRP263C, TRP263D, TYR280C, TYR280D