2F3T

crystal structure of e.coli guanylate kinase in complex with ganciclovir monophosphate

• Total interactions analyzed: 15
• Total true interactions: 15
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 135
  • Norm. En. per Res.: -4.0517
• Hub Node: A(5)

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	-38.7593	-64.3698	-430.873	-534.0022	138	20	19	19167	2	55	27
A-C	-2.8903	-60.7381	-70.4952	-134.1237	59	1	1	3742	3	29	20
A-D	0.0	1.2163	-4.6933	-3.477	10	0	0	466	0	2	6
A-E	-9.9674	-67.2521	-86.8026	-164.0221	75	2	0	4651	1	34	20
A-F	0.0	5.2016	-0.9833	4.2183	9	0	0	133	0	0	17
B-C	0.0	18.3971	-1.7384	16.6587	12	0	0	171	0	3	17
B-D	-11.0461	-81.6261	-71.5445	-164.2167	73	2	1	4429	3	33	20
B-E	0.0	1.0723	-3.0451	-1.9728	10	0	0	384	0	2	6
B-F	-8.4567	-52.8834	-74.3999	-135.74	72	1	0	4150	1	32	21
C-D	-41.5242	-56.8794	-434.1	-532.5036	136	15	20	19167	2	54	25
C-E	-15.6909	-84.7292	-94.1608	-194.5809	78	3	1	5204	3	36	22
C-F	0.0	1.1667	-4.8446	-3.6778	10	0	0	475	0	2	6
D-E	0.0	18.516	-1.9848	16.5312	13	0	0	183	0	4	17
D-F	-4.9566	-63.05	-79.6108	-147.6174	70	1	0	4559	3	33	21
E-F	-48.9359	-63.3678	-434.677	-546.9806	135	22	17	19179	2	53	24

Interface residues

• A-B: ALA151A, ALA153A, ALA153B, ALA155A, ALA155B, ALA15A, ALA15B, ALA161A, ALA161B, ALA175A, ALA175B, ALA185A, ALA185B, ALA206A, ALA206B, ARG119A, ARG119B, ARG184A, ARG184B, ARG187A, ARG187B, ARG189A, ARG189B, ARG192A, ARG192B, ARG196A, ARG196B, ASN169A, ASN169B, ASP132A, ASP132B, ASP164A, ASP164B, ASP170A, ASP170B, ASP173A, ASP173B, ASP178A, ASP178B, ASP198A, ASP198B, ASP207B, GLN193A, GLN193B, GLN195A, GLN195B, GLU130A, GLU130B, GLU156A, GLU156B, GLU162A, GLU162B, GLU186A, GLU186B, HIS159A, HIS159B, HIS197A, HIS197B, ILE121A, ILE121B, ILE123A, ILE123B, ILE129A, ILE129B, ILE167A, ILE167B, ILE182A, ILE182B, ILE183A, ILE183B, ILE201A, ILE201B, LEU124A, LEU124B, LEU131A, LEU131B, LEU166A, LEU166B, LEU176A, LEU176B, LEU179A, LEU179B, LEU188A, LEU188B, LEU200A, LEU200B, LEU204A, LEU204B, LEU205A, LEU205B, LYS128A, LYS128B, LYS180A, LYS180B, LYS194A, LYS194B, LYS203A, LYS203B, MET150A, MET150B, MET157A, MET157B, MET190A, MET190B, PHE122A, PHE122B, PRO125A, PRO125B, PRO126A, PRO126B, PRO12A, PRO12B, SER120A, SER120B, SER127A, SER127B, SER158A, SER158B, SER191A, SER191B, SER202A, SER202B, THR174A, THR174B, THR177A, THR177B, THR181A, THR181B, TYR160A, TYR160B, TYR163A, TYR163B, TYR165A, TYR165B, VAL154A, VAL154B, VAL168A, VAL168B
• A-C: ALA15C, ALA175C, ALA199A, ALA23C, ALA2A, ALA94A, ARG133C, ARG134C, ARG136C, ARG184A, ARG187A, ARG192A, ARG196A, ASN169C, ASP170C, ASP171C, ASP173C, ASP198A, ASP32A, ASP98A, GLN195A, GLN28A, GLN34A, GLN3A, GLU130C, GLY14C, GLY16C, GLY4A, GLY96A, HIS197A, ILE123C, ILE129C, LEU135C, LEU176C, LEU200A, LEU20C, LEU25A, LEU30A, LEU93A, LYS128C, LYS17C, LYS180A, LYS194A, LYS26A, LYS26C, PHE172C, PRO126C, PRO29A, SER127C, SER18C, SER19C, THR174C, THR27A, THR27C, THR33A, THR95A, TYR31A, VAL92A, VAL97A
• A-D: ALA199A, ALA199D, ASP198A, ASP198D, LEU200A, LEU200D, LYS203A, LYS203D, SER202A, SER202D
• A-E: ALA15A, ALA175A, ALA199E, ALA23A, ALA2E, ALA88E, ALA94E, ARG133A, ARG134A, ARG136A, ARG138A, ARG184E, ARG187E, ARG192E, ARG196E, ASN169A, ASP170A, ASP171A, ASP173A, ASP198E, ASP32E, ASP98E, GLN140A, GLN195E, GLN28E, GLN34E, GLN3E, GLN91E, GLU130A, GLU52E, GLU87E, GLY137A, GLY139A, GLY14A, GLY16A, GLY4E, GLY51E, GLY96E, HIS197E, ILE123A, ILE129A, ILE89E, LEU135A, LEU176A, LEU200E, LEU20A, LEU25E, LEU30E, LEU93E, LYS128A, LYS17A, LYS180E, LYS194E, LYS26A, LYS26E, PHE172A, PHE55E, PRO125A, PRO126A, PRO29E, SER127A, SER18A, SER19A, SER202E, SER36E, THR174A, THR27E, THR33E, THR95E, TYR31E, VAL35E, VAL37E, VAL92E, VAL97E, VAL99E
• A-F: ASP170A, ASP170F, ASP171A, ASP171F, ASP178F, THR174A, THR174F, VAL168A, VAL168F
• B-C: ASP170B, ASP170C, ASP171B, ASP171C, ASP173B, ASP178B, ASP178C, THR174B, THR174C, THR177B, VAL168B, VAL168C
• B-D: ALA15B, ALA175B, ALA199D, ALA23B, ALA2D, ALA88D, ALA94D, ARG133B, ARG134B, ARG136B, ARG138B, ARG184D, ARG187D, ARG192D, ARG196D, ASN169B, ASP170B, ASP171B, ASP173B, ASP198D, ASP32D, ASP98D, GLN193D, GLN195D, GLN28D, GLN34D, GLN3D, GLN91D, GLU130B, GLU52D, GLY137B, GLY14B, GLY16B, GLY4D, GLY51D, GLY96D, HIS197D, ILE123B, ILE129B, ILE89D, LEU135B, LEU176B, LEU200D, LEU20B, LEU25D, LEU30D, LEU93D, LYS128B, LYS17B, LYS180D, LYS194D, LYS26B, LYS26D, PHE172B, PHE55D, PRO125B, PRO126B, PRO29D, SER127B, SER18B, SER19B, SER36D, THR174B, THR27B, THR27D, THR33D, THR95D, TYR31D, VAL35D, VAL37D, VAL92D, VAL97D, VAL99D
• B-E: ALA199B, ALA199E, ASP198B, ASP198E, LEU200B, LEU200E, LYS203B, LYS203E, SER202B, SER202E
• B-F: ALA15F, ALA175F, ALA199B, ALA23F, ALA2B, ALA88B, ALA94B, ARG133F, ARG134F, ARG136F, ARG138F, ARG184B, ARG187B, ARG192B, ARG196B, ASN169F, ASP170F, ASP171F, ASP173F, ASP198B, ASP32B, ASP98B, GLN140F, GLN195B, GLN28B, GLN34B, GLN3B, GLN91B, GLU130F, GLU52B, GLY137F, GLY139F, GLY14F, GLY16F, GLY4B, GLY51B, GLY96B, HIS197B, ILE123F, ILE129F, ILE89B, LEU135F, LEU176F, LEU200B, LEU20F, LEU30B, LEU93B, LYS128F, LYS17F, LYS180B, LYS194B, LYS26B, LYS26F, PHE172F, PHE55B, PRO125F, PRO126F, PRO29B, SER127F, SER18F, SER19F, SER36B, THR174F, THR27B, THR33B, THR95B, TYR31B, VAL35B, VAL37B, VAL92B, VAL97B, VAL99B
• C-D: ALA153C, ALA153D, ALA155C, ALA155D, ALA15C, ALA15D, ALA161C, ALA161D, ALA175C, ALA175D, ALA185C, ALA185D, ALA206C, ALA206D, ARG119C, ARG119D, ARG184C, ARG184D, ARG187C, ARG187D, ARG189C, ARG189D, ARG192C, ARG192D, ARG196C, ARG196D, ASN169C, ASN169D, ASP132C, ASP132D, ASP164C, ASP164D, ASP170C, ASP170D, ASP173C, ASP173D, ASP178C, ASP178D, ASP198C, ASP198D, GLN193C, GLN193D, GLN195C, GLN195D, GLU130C, GLU130D, GLU156C, GLU156D, GLU162C, GLU162D, GLU186C, GLU186D, HIS159C, HIS159D, HIS197C, HIS197D, ILE121C, ILE121D, ILE123C, ILE123D, ILE129C, ILE129D, ILE167C, ILE167D, ILE182C, ILE182D, ILE183C, ILE183D, ILE201C, ILE201D, LEU124C, LEU124D, LEU131C, LEU131D, LEU166C, LEU166D, LEU176C, LEU176D, LEU179C, LEU179D, LEU188C, LEU188D, LEU200C, LEU200D, LEU204C, LEU204D, LEU205C, LEU205D, LYS128C, LYS128D, LYS180C, LYS180D, LYS194C, LYS194D, LYS203C, LYS203D, MET150C, MET150D, MET157C, MET157D, MET190C, MET190D, PHE122C, PHE122D, PRO125C, PRO125D, PRO126C, PRO126D, PRO12C, PRO12D, SER120C, SER120D, SER127C, SER127D, SER158C, SER158D, SER191C, SER191D, SER202C, SER202D, THR174C, THR174D, THR177C, THR177D, THR181C, THR181D, TYR160C, TYR160D, TYR163C, TYR163D, TYR165C, TYR165D, VAL154C, VAL154D, VAL168C, VAL168D
• C-E: ALA15E, ALA175E, ALA199C, ALA23E, ALA2C, ALA88C, ALA94C, ARG133E, ARG134E, ARG136E, ARG138E, ARG184C, ARG187C, ARG192C, ARG196C, ASN169E, ASP170E, ASP171E, ASP173E, ASP198C, ASP32C, ASP98C, GLN140E, GLN193C, GLN195C, GLN28C, GLN34C, GLN3C, GLN91C, GLU130E, GLU52C, GLY137E, GLY139E, GLY14E, GLY16E, GLY47C, GLY47E, GLY4C, GLY51C, GLY96C, HIS197C, ILE123E, ILE129E, ILE89C, LEU135E, LEU176E, LEU200C, LEU20E, LEU25C, LEU30C, LEU93C, LYS128E, LYS17E, LYS180C, LYS194C, LYS26C, LYS26E, PHE172E, PHE55C, PRO125E, PRO126E, PRO29C, PRO46E, SER127E, SER18E, SER19E, SER36C, THR174E, THR27C, THR27E, THR33C, THR95C, TYR31C, VAL35C, VAL37C, VAL92C, VAL97C, VAL99C
• C-F: ALA199C, ALA199F, ASP198C, ASP198F, LEU200C, LEU200F, LYS203C, LYS203F, SER202C, SER202F
• D-E: ASP170D, ASP170E, ASP171D, ASP171E, ASP173E, ASP178D, ASP178E, THR174D, THR174E, THR177D, THR177E, VAL168D, VAL168E
• D-F: ALA15D, ALA175D, ALA199F, ALA23D, ALA2F, ALA88F, ALA94F, ARG133D, ARG134D, ARG136D, ARG138D, ARG184F, ARG187F, ARG192F, ARG196F, ASN169D, ASP170D, ASP171D, ASP173D, ASP198F, ASP32F, ASP98F, GLN140D, GLN195F, GLN28F, GLN34F, GLN3F, GLN91F, GLU130D, GLU52F, GLY137D, GLY139D, GLY14D, GLY16D, GLY4F, GLY51F, GLY96F, HIS197F, ILE129D, ILE89F, LEU135D, LEU176D, LEU200F, LEU20D, LEU30F, LEU93F, LYS128D, LYS17D, LYS180F, LYS194F, LYS26D, LYS26F, PHE172D, PHE55F, PRO126D, PRO29F, SER127D, SER18D, SER19D, SER36F, THR174D, THR27F, THR33F, THR95F, TYR31F, VAL35F, VAL37F, VAL92F, VAL97F, VAL99F
• E-F: ALA153E, ALA153F, ALA155E, ALA155F, ALA15E, ALA15F, ALA161E, ALA161F, ALA175E, ALA175F, ALA185E, ALA185F, ALA206F, ARG119E, ARG119F, ARG184E, ARG184F, ARG187E, ARG187F, ARG189E, ARG189F, ARG192E, ARG192F, ARG196E, ARG196F, ASN169E, ASN169F, ASP132E, ASP132F, ASP164E, ASP164F, ASP170E, ASP170F, ASP173E, ASP173F, ASP178E, ASP178F, ASP198E, ASP198F, GLN193E, GLN193F, GLN195E, GLN195F, GLU130E, GLU130F, GLU156E, GLU156F, GLU162E, GLU162F, GLU186E, GLU186F, HIS159E, HIS159F, HIS197E, HIS197F, ILE121E, ILE121F, ILE123E, ILE123F, ILE129E, ILE129F, ILE167E, ILE167F, ILE182E, ILE182F, ILE183E, ILE183F, ILE201E, ILE201F, LEU124E, LEU124F, LEU131E, LEU131F, LEU166E, LEU166F, LEU176E, LEU176F, LEU179E, LEU179F, LEU188E, LEU188F, LEU200E, LEU200F, LEU204E, LEU204F, LEU205E, LEU205F, LYS128E, LYS128F, LYS180E, LYS180F, LYS194E, LYS194F, LYS203E, LYS203F, MET150E, MET150F, MET157E, MET157F, MET190E, MET190F, PHE122E, PHE122F, PRO125E, PRO125F, PRO126E, PRO126F, PRO12E, PRO12F, SER120E, SER120F, SER127E, SER127F, SER158E, SER158F, SER191E, SER191F, SER202E, SER202F, THR174E, THR174F, THR177E, THR177F, THR181E, THR181F, TYR160E, TYR160F, TYR163E, TYR163F, TYR165E, TYR165F, VAL154E, VAL154F, VAL168E, VAL168F