3GMD

structure-based design of 7-azaindole-pyrrolidines as inhibitors of 11beta-hydroxysteroid-dehydrogenase type i

• Total interactions analyzed: 28
• Total true interactions: 8
• Strongest Interaction:
  • Chains: G-H
  • Int. Res.: 220
  • Norm. En. per Res.: -4.4043
• Hub Node: A(2)

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	-118.3545	-54.1176	-668.393	-840.865	222	43	32	29313	4	35	32
A-G	0.0	63.421	-42.2608	21.1602	58	4	0	2087	0	40	40
B-F	0.0	-2.1601	-0.5385	-2.6986	14	0	0	156	0	6	3
C-D	-144.8365	-51.126	-742.822	-938.7845	218	42	34	30199	3	33	31
C-E	0.0	63.4174	-41.7885	21.6289	60	1	0	2091	0	40	43
D-H	-2.9977	-31.306	-88.9818	-123.2854	51	23	0	5067	2	26	23
E-F	-142.806	-42.1276	-696.518	-881.4516	216	44	33	29293	2	34	29
G-H	-146.0345	-58.3038	-764.615	-968.9532	220	54	33	30891	4	33	30

Interface residues

• A-B: ALA153A, ALA153B, ALA172A, ALA172B, ALA181A, ALA181B, ALA185A, ALA185B, ALA189A, ALA189B, ALA226A, ALA226B, ALA233A, ALA233B, ALA99A, ALA99B, ARG137A, ARG137B, ARG138A, ARG138B, ARG198A, ARG198B, ARG273A, ARG273B, ARG282A, ARG282B, ASN232A, ASN232B, 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, GLY229A, GLY229B, GLY269A, GLY269B, GLY272A, GLY272B, HIS130A, HIS130B, HIS134A, HIS134B, ILE133A, ILE133B, ILE197A, ILE197B, ILE203A, ILE203B, ILE230A, ILE230B, ILE266A, ILE266B, ILE275A, ILE275B, LEU126A, LEU126B, LEU128A, LEU128B, LEU145A, LEU145B, LEU155A, LEU155B, LEU171A, LEU171B, LEU190A, LEU190B, LEU201A, LEU201B, LEU212A, LEU212B, LEU217A, LEU217B, LEU263A, LEU263B, LEU267A, LEU267B, LEU268A, LEU268B, LEU281A, LEU281B, LYS159A, LYS159B, LYS174A, LYS174B, LYS187A, LYS187B, LYS260A, LYS274A, LYS274B, LYS286A, LYS286B, MET140A, MET140B, MET150B, MET179A, MET179B, MET276A, MET276B, MET288A, MET288B, MET96A, MET96B, PHE129A, PHE129B, PHE144A, PHE144B, PHE188A, PHE188B, PHE193A, PHE193B, PHE194A, PHE194B, PHE278A, PHE278B, PHE279A, PHE279B, PHE289A, PHE289B, PRO156A, PRO178A, PRO178B, PRO182A, PRO182B, PRO265A, PRO265B, PRO271A, PRO271B, SER127A, SER127B, SER135B, SER146A, SER146B, SER151A, SER151B, SER184A, SER184B, SER186A, SER186B, SER195A, SER195B, SER228A, SER228B, SER261A, SER261B, SER280A, SER280B, THR152A, THR152B, THR176A, THR176B, THR196A, THR196B, THR199A, THR199B, THR204A, THR204B, THR264A, THR264B, THR97A, THR97B, TYR147B, TYR177A, TYR177B, TYR183A, TYR183B, TYR202A, TYR202B, TYR257A, TYR257B, TYR283A, TYR283B, TYR284A, TYR284B, VAL136A, VAL136B, VAL139A, VAL139B, VAL148A, VAL148B, VAL149A, VAL149B, VAL175A, VAL175B, VAL180A, VAL180B, VAL206A, VAL206B, VAL214A, VAL214B, VAL227A, VAL227B, VAL231A, VAL231B
• A-G: ALA235A, ALA235G, ARG28A, ARG48A, ARG48G, ARG77A, ARG77G, ASN232A, ASN232G, ASP219A, ASP219G, CYS241A, CYS241G, GLN234A, GLN234G, GLU221G, GLU239A, GLU239G, GLU240A, GLU240G, GLU244A, GLU244G, GLU26A, GLU26G, GLU49A, GLU49G, GLU80A, GLU80G, HIS53A, HIS53G, LEU243A, LEU243G, LEU263A, LEU263G, LEU81A, LEU81G, LYS238A, LYS238G, LYS247A, LYS247G, LYS260A, LYS260G, LYS56A, LYS56G, MET224A, PRO237A, PRO237G, PRO262A, PRO262G, SER228G, SER236A, SER236G, SER261A, SER261G, TYR258A, TYR258G, TYR52A, TYR52G
• B-F: ARG252B, ARG28B, ARG28F, ASN162B, ASN162F, ASN207B, ASN207F, GLU26B, GLU26F, LYS205F, LYS35B, LYS35F, MET31F, SER161B
• C-D: ALA153C, ALA153D, ALA172C, ALA172D, ALA181C, ALA181D, ALA185C, ALA185D, ALA189C, ALA189D, ALA233C, ALA233D, ALA99C, ALA99D, ARG137C, ARG137D, ARG138C, ARG138D, ARG198C, ARG198D, ARG273C, ARG273D, ARG282C, ARG282D, ASN232C, ASN232D, ASN270C, ASN270D, ASN285C, ASN285D, ASP131C, ASP131D, ASP132C, ASP132D, ASP191C, ASP191D, ASP259C, ASP259D, ASP287C, ASP287D, ASP95C, ASP95D, GLN234C, GLN234D, GLU100C, GLU100D, GLU141C, GLU141D, GLU200C, GLU200D, GLU277C, GLU277D, GLU94C, GLU94D, GLY173C, GLY173D, GLY192C, GLY192D, GLY216C, GLY229C, GLY229D, GLY269C, GLY269D, GLY272C, GLY272D, HIS130C, HIS130D, HIS134C, HIS134D, ILE133C, ILE133D, ILE197C, ILE197D, ILE203C, ILE203D, ILE230C, ILE230D, ILE266C, ILE266D, ILE275C, ILE275D, LEU126C, LEU126D, LEU128C, LEU128D, LEU145C, LEU145D, LEU155C, LEU155D, LEU171C, LEU171D, LEU190C, LEU190D, LEU201C, LEU201D, LEU212C, LEU212D, LEU217C, LEU217D, LEU263C, LEU263D, LEU267C, LEU267D, LEU268C, LEU268D, LEU281C, LEU281D, LYS174C, LYS174D, LYS187C, LYS187D, LYS260C, LYS260D, LYS274C, LYS274D, LYS286C, LYS286D, MET140C, MET140D, MET150C, MET150D, MET179C, MET179D, MET276C, MET276D, MET288C, MET288D, MET93C, MET96C, MET96D, PHE129C, PHE129D, PHE144C, PHE144D, PHE188C, PHE188D, PHE193C, PHE193D, PHE194C, PHE194D, PHE278C, PHE278D, PHE279C, PHE279D, PHE289C, PHE289D, PRO156C, PRO178C, PRO178D, PRO182C, PRO182D, PRO265D, PRO271C, PRO271D, SER127C, SER127D, SER135C, SER135D, SER146C, SER146D, SER151C, SER151D, SER184C, SER184D, SER186C, SER186D, SER195C, SER195D, SER228C, SER228D, SER261C, SER261D, SER280C, SER280D, THR152C, THR152D, THR176C, THR176D, THR196C, THR196D, THR199C, THR199D, THR204C, THR204D, THR264C, THR264D, THR97C, THR97D, TYR147C, TYR147D, TYR177C, TYR177D, TYR183C, TYR183D, TYR202C, TYR202D, TYR283C, TYR283D, TYR284C, TYR284D, VAL136C, VAL136D, VAL139C, VAL139D, VAL148C, VAL148D, VAL149C, VAL149D, VAL175C, VAL175D, VAL180C, VAL180D, VAL206C, VAL206D, VAL227C, VAL227D, VAL231C, VAL231D
• C-E: ALA235C, ALA235E, ARG28E, ARG48C, ARG48E, ARG77C, ARG77E, ASN232C, ASP219C, ASP219E, ASP259E, CYS241C, CYS241E, GLN234C, GLN234E, GLU239C, GLU239E, GLU240C, GLU240E, GLU244C, GLU244E, GLU26C, GLU26E, GLU49C, GLU49E, GLU80C, GLU80E, GLY229C, HIS53C, HIS53E, LEU243C, LEU243E, LEU263C, LEU263E, LEU81C, LEU81E, LYS225C, LYS238C, LYS238E, LYS247C, LYS247E, LYS260C, LYS260E, LYS56C, LYS56E, MET224C, MET224E, PRO237C, PRO237E, PRO262C, PRO262E, SER228C, SER236C, SER236E, SER261C, SER261E, TYR258C, TYR258E, TYR52C, TYR52E
• D-H: ALA250D, ALA250H, ARG252D, ARG252H, ARG28D, ARG28H, ASN162D, ASN162H, ASN207D, ASN207H, ASP114D, ASP114H, GLN33D, GLN33H, GLU26D, GLU26H, GLU30D, GLU30H, GLY163D, GLY248H, GLY34D, GLY34H, ILE246H, LEU251D, LEU251H, LEU32D, LEU32H, LYS247H, LYS253D, LYS253H, LYS35D, LYS35H, LYS36D, MET115D, MET115H, MET31D, MET31H, PHE27D, PHE27H, PRO29D, PRO29H, SER161D, SER161H, SER164D, SER164H, SER209D, SER209H, THR249D, THR249H, TYR202H, VAL37D
• E-F: ALA153E, ALA153F, ALA172E, ALA172F, ALA181E, ALA181F, ALA185E, ALA185F, ALA189E, ALA189F, ALA226E, ALA226F, ALA233E, ALA233F, ALA99E, ALA99F, ARG137E, ARG137F, ARG138E, ARG138F, ARG198E, ARG198F, ARG273E, ARG273F, ARG282E, ARG282F, ASN232E, ASN232F, ASN270E, ASN270F, ASN285E, ASN285F, ASP131E, ASP131F, ASP132E, ASP132F, ASP191E, ASP191F, ASP259E, ASP259F, ASP287E, ASP287F, ASP95E, ASP95F, GLN234E, GLN234F, GLU100E, GLU100F, GLU141E, GLU141F, GLU200E, GLU200F, GLU277E, GLU277F, GLU94E, GLU94F, GLY173E, GLY173F, GLY192E, GLY192F, GLY216F, GLY229E, GLY229F, GLY269E, GLY269F, GLY272E, GLY272F, HIS130E, HIS130F, HIS134E, HIS134F, ILE133E, ILE133F, ILE197E, ILE197F, ILE203E, ILE203F, ILE230E, ILE230F, ILE266E, ILE266F, ILE275E, ILE275F, LEU126E, LEU126F, LEU128E, LEU128F, LEU145E, LEU145F, LEU155E, LEU155F, LEU171E, LEU171F, LEU190E, LEU190F, LEU201E, LEU201F, LEU212E, LEU212F, LEU217E, LEU217F, LEU263E, LEU263F, LEU267E, LEU267F, LEU268E, LEU268F, LEU281E, LEU281F, LYS159F, LYS174E, LYS174F, LYS187E, LYS187F, LYS274E, LYS274F, LYS286E, LYS286F, MET140E, MET140F, MET150F, MET179E, MET179F, MET276E, MET276F, MET288E, MET288F, MET96E, MET96F, PHE129E, PHE129F, PHE144E, PHE144F, PHE188E, PHE188F, PHE193E, PHE193F, PHE194E, PHE194F, PHE278E, PHE278F, PHE279E, PHE279F, PHE289E, PHE289F, PRO156E, PRO178E, PRO178F, PRO182E, PRO182F, PRO265E, PRO271E, PRO271F, SER125F, SER127E, SER127F, SER135E, SER146E, SER146F, SER151E, SER151F, SER184E, SER184F, SER186E, SER186F, SER195E, SER195F, SER228E, SER228F, SER261E, SER261F, SER280E, SER280F, THR152E, THR152F, THR176E, THR176F, THR196E, THR196F, THR199E, THR199F, THR204E, THR204F, THR264E, THR264F, THR97E, THR97F, TYR147F, TYR177E, TYR177F, TYR183E, TYR183F, TYR202E, TYR202F, TYR283E, TYR283F, TYR284E, TYR284F, VAL136E, VAL136F, VAL139E, VAL139F, VAL148E, VAL148F, VAL149E, VAL149F, VAL175E, VAL175F, VAL180E, VAL180F, VAL206E, VAL206F, VAL227E, VAL227F, VAL231E, VAL231F
• G-H: ALA153G, ALA153H, ALA172G, ALA172H, ALA181G, ALA181H, ALA185G, ALA185H, ALA189G, ALA189H, ALA233G, ALA233H, ALA99G, ALA99H, ARG137G, ARG137H, ARG138G, ARG138H, ARG198G, ARG198H, ARG273G, ARG273H, ARG282G, ARG282H, ASN232G, ASN232H, 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, GLY229G, GLY229H, GLY269G, GLY269H, GLY272G, GLY272H, HIS130G, HIS130H, HIS134G, HIS134H, ILE133G, ILE133H, ILE197G, ILE197H, ILE203G, ILE203H, ILE230G, ILE230H, ILE266G, ILE266H, ILE275G, ILE275H, LEU126G, LEU126H, LEU128G, LEU128H, LEU145G, LEU145H, LEU155G, LEU155H, LEU171G, LEU171H, LEU190G, LEU190H, LEU201G, LEU201H, LEU212G, LEU212H, LEU217G, LEU217H, LEU263G, LEU263H, LEU267G, LEU267H, LEU268G, LEU268H, LEU281G, LEU281H, LYS159G, LYS174G, LYS174H, LYS187G, LYS187H, LYS260G, LYS274G, LYS274H, LYS286G, LYS286H, MET140G, MET140H, MET150G, MET150H, MET179G, MET179H, MET276G, MET276H, MET288G, MET288H, MET96G, MET96H, PHE129G, PHE129H, PHE144G, PHE144H, PHE188G, PHE188H, PHE193G, PHE193H, PHE194G, PHE194H, PHE278G, PHE278H, PHE279G, PHE279H, PHE289G, PHE289H, PRO156G, PRO178G, PRO178H, PRO182G, PRO182H, PRO265G, PRO265H, PRO271G, PRO271H, SER127G, SER127H, SER135G, SER135H, SER146G, SER146H, SER151G, SER151H, SER184G, SER184H, SER186G, SER186H, SER195G, SER195H, SER228H, SER261G, SER261H, SER280G, SER280H, THR152G, THR152H, THR176G, THR176H, THR196G, THR196H, THR199G, THR199H, THR204G, THR204H, THR264G, THR264H, THR97G, THR97H, TYR147G, TYR147H, TYR177G, TYR177H, TYR183G, TYR183H, TYR202G, TYR202H, TYR257G, TYR257H, TYR283G, TYR283H, TYR284G, TYR284H, VAL136G, VAL136H, VAL139G, VAL139H, VAL148G, VAL148H, VAL149G, VAL149H, VAL175G, VAL175H, VAL180G, VAL180H, VAL206G, VAL206H, VAL214G, VAL227G, VAL227H, VAL231G, VAL231H