2IRW

human 11-beta-hydroxysteroid dehydrogenase (hsd1) with nadp and adamantane ether inhibitor

• Total interactions analyzed: 28
• Total true interactions: 14
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 232
  • Norm. En. per Res.: -4.2181
• 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	-132.1049	-61.8687	-784.633	-978.6066	232	32	38	31972	3	39	39
A-C	0.0	24.515	-77.2221	-52.7071	48	3	0	3479	0	25	14
A-D	0.0	0.0	-0.326	-0.326	5	0	0	52	0	2	2
B-C	0.0	0.0	-0.9484	-0.9484	6	0	0	67	0	2	2
C-D	-99.0331	-44.0874	-722.824	-865.9445	216	32	35	29562	2	34	37
C-E	0.0	0.0	-7.0785	-7.0785	17	0	1	618	0	2	4
C-F	-7.9793	0.0	-40.5874	-48.5667	33	3	0	2143	0	3	6
D-E	0.0	0.0	-32.7459	-32.7459	31	1	0	1892	0	3	6
D-F	0.0	5.0775	-2.4776	2.6	6	0	0	199	0	4	4
E-F	-111.3417	-58.8565	-702.321	-872.5192	218	28	36	29390	4	37	40
E-G	0.0	27.651	-81.0933	-53.4423	50	4	0	3392	0	25	14
E-H	0.0	0.0	-0.5547	-0.5547	6	0	0	75	0	2	2
F-G	0.0	0.0	-0.3446	-0.3446	6	0	0	66	0	2	2
G-H	-97.0996	-56.3588	-780.647	-934.1054	230	33	38	32002	3	38	44

Interface residues

• A-B: ALA153A, ALA153B, ALA172A, ALA172B, ALA176A, ALA176B, ALA181A, ALA181B, ALA182A, ALA182B, ALA185A, ALA185B, ALA189A, ALA189B, ALA226A, ALA226B, ALA99A, ARG137A, ARG137B, ARG198A, ARG198B, ARG269A, ARG269B, ARG273A, ARG273B, ARG288A, ARG288B, ASN127A, ASN127B, ASN270A, ASN270B, ASN285A, ASN285B, ASP131A, ASP131B, ASP132A, ASP132B, ASP191A, ASP191B, ASP259A, ASP259B, ASP287A, ASP287B, ASP95A, ASP95B, GLN234A, GLN234B, GLU100A, GLU100B, GLU141A, GLU141B, GLU200A, GLU200B, GLU277A, GLU277B, 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, LEU215B, LEU217A, LEU217B, LEU262A, LEU262B, LEU266A, LEU266B, LEU267A, LEU267B, LEU276A, LEU276B, LEU279A, LEU279B, LYS138A, LYS138B, LYS159A, LYS159B, LYS174A, LYS174B, LYS187A, LYS187B, LYS199A, LYS199B, LYS225A, LYS225B, LYS274A, LYS274B, MET140A, MET140B, MET179A, MET179B, MET233A, MET233B, MET286A, MET286B, MET93A, MET93B, MET96A, MET96B, PHE129A, PHE129B, PHE144A, PHE144B, PHE188A, PHE188B, PHE193A, PHE193B, PHE194A, PHE194B, PHE278A, PHE278B, PHE289A, PHE289B, PRO156A, PRO156B, PRO178A, PRO178B, PRO271A, PRO271B, SER125B, SER139A, SER139B, SER146A, SER146B, SER184A, SER184B, SER186A, SER186B, SER195A, SER195B, SER196A, SER196B, SER202A, SER202B, SER204A, SER204B, SER228A, SER228B, SER260A, SER260B, SER261A, SER261B, SER272A, SER272B, SER281A, SER281B, SER283A, SER283B, THR151A, THR151B, THR264A, THR264B, THR265A, THR265B, THR282A, THR282B, THR97A, THR97B, TRP263A, TRP263B, TYR177A, TYR177B, TYR183A, TYR183B, TYR201A, TYR201B, TYR280A, TYR280B, TYR284A, TYR284B, VAL136A, VAL136B, VAL142B, VAL148A, VAL148B, VAL149A, VAL149B, VAL152A, VAL152B, VAL175A, VAL175B, VAL180A, VAL180B, VAL203A, VAL203B, VAL206A, VAL206B, VAL214A, VAL214B, VAL227A, VAL227B, VAL231A, VAL231B
• A-C: ALA235A, ALA235C, ALA236A, ALA236C, ARG48A, ARG48C, ASP219A, ASP219C, CYS241C, GLN234A, GLN234C, GLU221A, GLU221C, GLU239A, GLU239C, GLU240A, GLU240C, GLY229A, GLY229C, HIS232A, HIS232C, ILE218C, ILE230A, ILE230C, LEU217A, LEU217C, LYS225A, LYS225C, LYS238A, LYS238C, MET224A, MET224C, MET233A, MET233C, PRO237A, PRO237C, SER228A, SER228C, SER260A, SER260C, THR220A, THR220C, TYR258A, TYR258C, VAL227A, VAL227C, VAL231A, VAL231C
• A-D: ARG288D, GLN234A, GLU239A, PRO237A, SER283D
• B-C: ARG288B, GLN234C, GLU239C, GLU240C, PRO237C, SER283B
• C-D: ALA153C, ALA153D, ALA172C, ALA172D, ALA176C, ALA176D, ALA181C, ALA181D, ALA182C, ALA182D, ALA185C, ALA185D, ALA189C, ALA189D, ALA226C, ALA99C, ARG137C, ARG137D, ARG198C, ARG198D, ARG205C, ARG205D, ARG269C, ARG269D, ARG273C, ARG273D, ARG288D, ASN127C, ASN127D, ASN270C, ASN270D, ASN285D, ASP131C, ASP131D, ASP132C, ASP132D, ASP191C, ASP191D, ASP259C, ASP259D, ASP287D, ASP95C, ASP95D, GLN234C, GLN234D, GLU100C, GLU100D, GLU141C, GLU141D, GLU200C, GLU200D, GLU277C, GLU277D, GLU94C, GLU94D, GLY173C, GLY173D, GLY192C, GLY192D, GLY216C, GLY216D, GLY229C, HIS130C, HIS130D, HIS134C, HIS134D, HIS135C, HIS135D, HIS232C, HIS232D, ILE133C, ILE133D, ILE197C, ILE197D, ILE230C, ILE268C, ILE268D, ILE275C, ILE275D, LEU126C, LEU126D, LEU128C, LEU128D, LEU145C, LEU145D, LEU150C, LEU150D, LEU155C, LEU155D, LEU171C, LEU171D, LEU190C, LEU190D, LEU212C, LEU212D, LEU217C, LEU217D, LEU262D, LEU266C, LEU266D, LEU267C, LEU267D, LEU276C, LEU276D, LEU279C, LEU279D, LYS138C, LYS138D, LYS159C, LYS159D, LYS174C, LYS174D, LYS187C, LYS187D, LYS199C, LYS199D, LYS225C, LYS274C, LYS274D, MET140C, MET140D, MET179C, MET179D, MET233C, MET233D, MET286D, MET96C, MET96D, PHE129C, PHE129D, PHE144C, PHE144D, PHE188C, PHE188D, PHE193C, PHE193D, PHE194C, PHE194D, PHE278C, PHE278D, PHE289D, PRO156C, PRO156D, PRO178C, PRO178D, PRO271C, PRO271D, SER125C, SER139C, SER139D, SER146C, SER146D, SER184C, SER184D, SER186C, SER186D, SER195C, SER195D, SER196C, SER196D, SER202C, SER202D, SER204C, SER204D, SER228C, SER260C, SER260D, SER261C, SER261D, SER272C, SER272D, SER281C, SER281D, SER283D, THR151C, THR151D, THR264C, THR264D, THR265C, THR265D, THR282C, THR282D, THR97C, THR97D, TRP263C, TRP263D, 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
• C-E: ARG205C, ARG205E, GLU200C, GLU200E, LYS199C, LYS199E, SER202C, SER204C, SER204E, SER281C, SER281E, THR282C, THR282E, TYR280C, TYR280E, VAL203C, VAL203E
• C-F: ALA226F, ARG205C, ARG252C, ASN123F, ASN127F, ASN162C, ASN207C, GLN160C, GLU200C, GLY229F, HIS130F, HIS232F, ILE230F, LEU126F, LEU128F, LEU155C, LYS159C, LYS225F, MET179F, MET224F, PRO156C, PRO178F, SER125F, SER161C, SER202C, SER204C, SER228F, TYR177F, TYR201C, VAL203C, VAL206C, VAL227F, VAL231F
• D-E: ALA226D, ARG205E, ASN127D, ASN162E, ASN207E, GLN160E, GLU200E, GLY229D, HIS130D, HIS232D, ILE230D, LEU126D, LEU128D, LEU155E, LYS159E, LYS225D, MET179D, MET224D, MET233D, PRO156E, PRO178D, SER125D, SER161E, SER202E, SER204E, SER228D, TYR201E, VAL203E, VAL206E, VAL227D, VAL231D
• D-F: ASP131D, ASP131F, HIS130D, HIS130F, LEU128D, LEU128F
• E-F: ALA153E, ALA153F, ALA172E, ALA172F, ALA176E, ALA176F, ALA181E, ALA181F, ALA182E, ALA182F, ALA185E, ALA185F, ALA189E, ALA189F, ALA226E, ALA99E, ALA99F, ARG137E, ARG137F, ARG198E, ARG198F, ARG205E, ARG269E, ARG269F, ARG273E, ARG273F, ARG288F, ASN127E, ASN127F, ASN270E, ASN270F, ASN285F, ASP131E, ASP131F, ASP132E, ASP132F, ASP191E, ASP191F, ASP259E, ASP259F, ASP287F, ASP95E, ASP95F, GLN234E, GLN234F, GLU100E, GLU100F, GLU141E, GLU141F, GLU200E, GLU200F, GLU277E, GLU277F, GLU94E, GLU94F, GLY173E, GLY173F, GLY192E, GLY192F, GLY216E, GLY216F, GLY229E, HIS130E, HIS130F, HIS134E, HIS134F, HIS135E, HIS135F, HIS232E, HIS232F, ILE133E, ILE133F, ILE197E, ILE197F, ILE230E, ILE268E, ILE268F, ILE275E, ILE275F, LEU126E, LEU128E, LEU128F, LEU145E, LEU145F, LEU150E, LEU150F, LEU155E, LEU155F, LEU171E, LEU171F, LEU190E, LEU190F, LEU212E, LEU212F, LEU217E, LEU217F, LEU262E, LEU266E, LEU266F, LEU267E, LEU267F, LEU276E, LEU276F, LEU279E, LEU279F, LYS138E, LYS138F, LYS159E, LYS159F, LYS174E, LYS174F, LYS187E, LYS187F, LYS199E, LYS199F, LYS225E, LYS274E, LYS274F, MET140E, MET140F, MET179E, MET179F, MET233E, MET233F, MET286F, MET93E, MET93F, MET96E, MET96F, PHE129E, PHE129F, PHE144E, PHE144F, PHE188E, PHE188F, PHE193E, PHE193F, PHE194E, PHE194F, PHE278E, PHE278F, PHE289F, PRO156E, PRO156F, PRO178E, PRO178F, PRO271E, PRO271F, SER125E, SER139E, SER139F, SER146E, SER146F, SER184E, SER184F, SER186E, SER186F, SER195E, SER195F, SER196E, SER196F, SER202E, SER202F, SER204E, SER204F, SER228E, SER260E, SER260F, SER261E, SER261F, SER272E, SER272F, SER281E, SER281F, SER283F, THR151E, THR151F, THR264E, THR264F, THR265E, THR265F, THR282E, THR282F, THR97E, THR97F, TRP263E, TRP263F, TYR177E, TYR177F, TYR183E, TYR183F, TYR201E, TYR201F, TYR257E, TYR280E, TYR280F, TYR284F, VAL136E, VAL136F, VAL148E, VAL148F, VAL149E, VAL149F, VAL152E, VAL152F, VAL175E, VAL175F, VAL180E, VAL180F, VAL203E, VAL203F, VAL206E, VAL206F, VAL214E, VAL214F, VAL227E, VAL231E, VAL231F
• E-G: ALA235E, ALA235G, ALA236E, ALA236G, ARG48E, ARG48G, ASP219E, ASP219G, GLN234E, GLN234G, GLU221E, GLU221G, GLU239E, GLU239G, GLU240E, GLU240G, GLU49E, GLU49G, GLY229E, GLY229G, HIS232E, HIS232G, ILE218E, ILE218G, ILE230E, ILE230G, LEU217E, LEU217G, LYS225E, LYS225G, LYS238E, LYS238G, MET224E, MET224G, MET233E, MET233G, PRO237E, PRO237G, SER228E, SER228G, SER260E, SER260G, THR220E, THR220G, TYR258E, TYR258G, VAL227E, VAL227G, VAL231E, VAL231G
• E-H: ARG288H, GLN234E, GLU239E, GLU240E, PRO237E, SER283H
• F-G: ARG288F, GLN234G, GLU239G, GLU240G, PRO237G, SER283F
• G-H: ALA153G, ALA153H, ALA172G, ALA172H, ALA176G, ALA176H, ALA181G, ALA181H, ALA182G, ALA182H, ALA185G, ALA185H, ALA189G, ALA189H, ALA226G, ALA226H, ALA99G, ALA99H, ARG137G, ARG137H, ARG198G, ARG198H, ARG269G, ARG269H, ARG273G, ARG273H, ARG288G, ARG288H, ASN127G, ASN127H, ASN270G, ASN270H, ASN285G, ASN285H, ASP131G, ASP131H, ASP132G, ASP132H, ASP191G, ASP191H, ASP259G, ASP259H, ASP287G, ASP287H, ASP95G, ASP95H, GLN234G, GLN234H, GLU100G, GLU100H, GLU141G, GLU141H, GLU200G, GLU200H, GLU277G, GLU277H, GLU94G, GLU94H, GLY173G, GLY173H, GLY192G, GLY192H, GLY216G, GLY216H, GLY229G, GLY229H, HIS130G, HIS130H, HIS134G, HIS134H, HIS135G, HIS135H, HIS232G, HIS232H, ILE133G, ILE133H, ILE197G, ILE197H, ILE230G, ILE230H, ILE268G, ILE268H, ILE275G, ILE275H, LEU126G, LEU126H, LEU128G, LEU128H, LEU145G, LEU145H, LEU150G, LEU150H, LEU155G, LEU155H, LEU171G, LEU171H, LEU190G, LEU190H, LEU212G, LEU212H, LEU215G, LEU217G, LEU217H, LEU262G, LEU262H, LEU266G, LEU266H, LEU267G, LEU267H, LEU276G, LEU276H, LEU279G, LEU279H, LYS138G, LYS138H, LYS159G, LYS159H, LYS174G, LYS174H, LYS187G, LYS187H, LYS199G, LYS199H, LYS225G, LYS225H, LYS274G, LYS274H, MET140G, MET140H, MET179G, MET179H, MET233G, MET233H, MET286G, MET286H, MET96G, MET96H, PHE129G, PHE129H, PHE144G, PHE144H, PHE188G, PHE188H, PHE193G, PHE193H, PHE194G, PHE194H, PHE278G, PHE278H, PHE289G, PHE289H, PRO156G, PRO156H, PRO178G, PRO178H, PRO271G, PRO271H, SER125G, SER139G, SER139H, SER146G, SER146H, SER184G, SER184H, SER186G, SER186H, SER195G, SER195H, SER196G, SER196H, SER202G, SER202H, SER204G, SER204H, SER228G, SER228H, SER260G, SER260H, SER261G, SER261H, SER272G, SER272H, SER281G, SER281H, SER283G, SER283H, THR151G, THR151H, THR264G, THR264H, THR265G, THR265H, THR282G, THR282H, THR97G, THR97H, TRP263G, TRP263H, TYR177G, TYR177H, TYR183G, TYR183H, TYR201G, TYR201H, TYR280G, TYR280H, TYR284G, TYR284H, VAL136G, VAL136H, VAL148G, VAL148H, VAL149G, VAL149H, VAL152G, VAL152H, VAL175G, VAL175H, VAL180G, VAL180H, VAL203G, VAL203H, VAL206G, VAL206H, VAL214G, VAL214H, VAL227G, VAL227H, VAL231G, VAL231H