1W4R

structure of a type ii thymidine kinase with bound dttp

• Total interactions analyzed: 28
• Total true interactions: 15
• Strongest Interaction:
  • Chains: E-H
  • Int. Res.: 119
  • Norm. En. per Res.: -5.7765
• Hub Node: B(4)

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	-15.1603	-21.18	-201.808	-238.1483	103	7	10	9196	0	23	30
A-C	0.0	0.0	-1.8882	-1.8882	4	0	0	112	0	2	2
A-D	-91.9179	-203.4537	-350.471	-645.8426	115	10	10	13878	17	25	14
B-C	-103.3483	-175.5014	-381.663	-660.5127	117	15	11	14520	18	25	16
B-D	0.0	0.0	-0.3745	-0.3745	4	0	0	69	0	2	2
B-E	-4.2785	-33.2316	-58.1601	-95.6702	43	1	1	2284	4	8	12
B-H	-13.4143	-10.5876	-61.0437	-85.0456	38	1	1	2808	2	17	14
C-D	-24.0609	-18.6559	-203.654	-246.3708	99	5	10	9042	0	24	29
C-E	-6.4731	-16.0052	-33.1153	-55.5935	24	6	0	1629	1	9	5
E-F	-22.882	-20.002	-205.173	-248.057	97	4	10	9233	0	24	28
E-G	0.0	0.0	-0.1165	-0.1165	4	0	0	36	0	2	2
E-H	-108.8002	-187.5573	-391.048	-687.4055	119	14	11	14710	18	25	14
F-G	-82.2947	-190.8025	-355.028	-628.1253	115	11	11	13994	16	25	15
F-H	0.0	0.0	-0.1068	-0.1068	4	0	0	27	0	2	2
G-H	-15.7452	-17.7262	-202.552	-236.0234	99	7	10	9056	0	24	30

Interface residues

• A-B: ALA151A, ALA151B, ALA160A, ALA160B, ALA178A, ALA178B, ALA46A, ALA46B, ARG158A, ARG158B, ARG18B, ARG38A, ARG38B, ARG39A, ARG39B, ARG41A, ARG41B, ARG42A, ARG42B, ARG60A, ASN71A, ASP179A, ASP179B, CYS153A, CYS153B, CYS156A, CYS156B, GLN20A, GLN20B, GLN22A, GLN44A, GLN44B, GLN47A, GLN47B, GLU155A, GLU155B, GLU159A, GLU159B, GLU35A, GLU35B, GLY177A, GLY177B, GLY26A, GLY26B, GLY31A, GLY31B, HIS182A, HIS182B, HIS68A, ILE24A, ILE24B, ILE45A, ILE45B, LEU149A, LEU149B, LEU25A, LEU25B, LEU36A, LEU36B, LYS148A, LYS148B, LYS32A, LYS32B, MET154A, MET154B, MET28A, MET28B, MET37A, MET37B, PHE157A, PHE157B, PHE29A, PHE29B, PHE43A, PHE43B, PRO27A, PRO27B, SER183A, SER183B, SER30A, SER30B, SER33A, SER33B, SER62A, SER62B, THR118A, THR150A, THR150B, THR34A, THR34B, THR67A, TYR181B, TYR48A, TYR48B, TYR61B, VAL147A, VAL147B, VAL152A, VAL152B, VAL40A, VAL40B, VAL93A, VAL93B
• A-C: ARG158A, ARG158C, GLU159A, GLU159C
• A-D: ALA111A, ALA111D, ALA113A, ALA113D, ALA115A, ALA115D, ALA135A, ALA143A, ALA143D, ALA160A, ALA160D, ALA161A, ALA161D, ARG130A, ARG130D, ARG158A, ARG158D, ARG186A, ARG186D, ARG18A, ARG18D, ASN114A, ASN114D, ASN138A, ASN138D, ASP125A, ASP125D, CYS109A, CYS109D, CYS185A, CYS185D, GLN129A, GLN129D, GLN20A, GLN20D, GLN22A, GLN22D, GLU110A, GLU110D, GLU144A, GLU144D, GLU159A, GLU159D, GLY116A, GLY116D, GLY126A, GLY126D, GLY19A, GLY19D, GLY26A, GLY26D, ILE136A, ILE136D, ILE21A, ILE21D, LEU124A, LEU124D, LEU137A, LEU137D, LEU139A, LEU139D, LEU142A, LEU142D, LEU149A, LEU149D, LEU187A, LEU187D, LEU25A, LEU25D, LYS117A, LYS117D, LYS131A, LYS131D, LYS148A, LYS148D, MET112A, MET112D, PHE133A, PHE133D, PHE190A, PHE190D, PRO132A, PRO132D, PRO141A, PRO141D, PRO27A, PRO27D, SER145A, SER145D, THR118A, THR118D, THR127A, THR127D, THR150A, THR150D, THR163A, THR163D, TYR162A, TYR162D, TYR189A, TYR189D, VAL106A, VAL106D, VAL119A, VAL119D, VAL140A, VAL140D, VAL146A, VAL146D, VAL147A, VAL147D, VAL184A, VAL184D, VAL23A, VAL23D
• B-C: ALA111B, ALA111C, ALA113B, ALA113C, ALA115B, ALA115C, ALA143B, ALA143C, ALA160B, ALA160C, ALA161B, ALA161C, ARG130B, ARG130C, ARG158B, ARG158C, ARG186B, ARG186C, ARG18B, ARG18C, ASN114B, ASN114C, ASN138B, ASN138C, ASP125B, ASP125C, CYS109B, CYS109C, CYS153C, CYS156C, CYS185B, CYS185C, CYS188C, GLN129B, GLN129C, GLN20B, GLN20C, GLN22B, GLN22C, GLU110B, GLU110C, GLU144B, GLU144C, GLU159B, GLU159C, GLY116B, GLY116C, GLY126B, GLY126C, GLY19B, GLY19C, GLY26B, GLY26C, ILE136B, ILE136C, ILE21B, ILE21C, LEU124B, LEU124C, LEU137B, LEU137C, LEU139B, LEU139C, LEU142B, LEU142C, LEU149B, LEU149C, LEU187B, LEU187C, LEU25B, LEU25C, LYS117B, LYS117C, LYS131B, LYS131C, LYS148B, LYS148C, MET112B, MET112C, PHE133B, PHE133C, PHE157C, PHE190B, PHE190C, PRO132B, PRO132C, PRO141B, PRO141C, PRO27B, PRO27C, SER145B, SER145C, THR118B, THR127B, THR127C, THR150B, THR150C, THR163B, THR163C, TYR162B, TYR162C, TYR189B, TYR189C, VAL106B, VAL106C, VAL119B, VAL119C, VAL140B, VAL140C, VAL146B, VAL146C, VAL147B, VAL147C, VAL184B, VAL184C, VAL23B, VAL23C
• B-D: ARG158B, ARG158D, GLU159B, GLU159D
• B-E: ALA111B, ALA111E, ALA115E, ALA135B, ALA85B, ALA85E, ARG82B, ARG82E, ASN114B, ASN114E, ASN138B, ASN138E, ASP104B, ASP104E, CYS109E, GLU107B, GLU107E, GLU110B, GLU110E, GLY134B, ILE105B, ILE136B, ILE21E, LEU137B, LEU139B, LEU139E, LEU142B, LEU142E, LEU80B, LEU80E, LEU81B, LEU89B, LEU89E, MET112B, MET112E, PHE102B, PHE108B, PHE108E, PRO103B, PRO141B, PRO141E, VAL106B, VAL106E
• B-H: ALA56B, ALA78B, ALA85B, ALA88B, ARG130H, ARG165H, ARG186H, ARG82B, ASP83B, CYS188H, CYS79B, GLN129H, GLN86B, GLU87B, GLY90B, LEU187H, LEU76B, LEU80B, LEU81B, LEU89B, LYS117B, LYS131H, LYS164H, LYS170H, LYS191H, LYS57B, MET112B, PHE108B, PHE128H, PHE190H, PRO103B, PRO132H, PRO77B, THR168H, TYR189H, VAL184H, VAL84B, VAL91B
• C-D: ALA151C, ALA151D, ALA160C, ALA160D, ALA178C, ALA178D, ALA46C, ALA46D, ARG158C, ARG158D, ARG18C, ARG38C, ARG38D, ARG39C, ARG39D, ARG41C, ARG41D, ARG42C, ARG42D, ARG60C, ARG60D, ASP179C, ASP179D, CYS153C, CYS153D, CYS156C, CYS156D, GLN20C, GLN22C, GLN22D, GLN44C, GLN44D, GLN47C, GLN47D, GLU155C, GLU155D, GLU159C, GLU159D, GLU35C, GLU35D, GLY177C, GLY177D, GLY26C, GLY26D, GLY31C, GLY31D, HIS182C, HIS182D, ILE24C, ILE24D, ILE45C, ILE45D, LEU149C, LEU149D, LEU25C, LEU25D, LEU36C, LEU36D, LYS148C, LYS148D, LYS32C, LYS32D, MET154C, MET154D, MET28C, MET28D, MET37C, MET37D, PHE157C, PHE157D, PHE29C, PHE29D, PHE43C, PHE43D, PRO27C, PRO27D, SER183C, SER183D, SER30C, SER30D, SER33C, SER33D, THR118C, THR150C, THR150D, THR34C, THR34D, TYR181C, TYR181D, TYR48C, TYR48D, VAL147C, VAL147D, VAL152C, VAL152D, VAL40C, VAL40D, VAL93C, VAL93D
• C-E: ALA85E, ALA88E, ARG130C, ARG165C, ARG82E, ASP83E, GLN129C, GLN86E, GLU169C, GLU87E, LEU76E, LEU80E, LEU81E, LEU89E, LYS131C, LYS164C, LYS170C, PHE128C, PHE190C, PRO132C, THR127C, THR163C, TYR189C, VAL84E
• E-F: ALA151E, ALA151F, ALA160E, ALA160F, ALA178E, ALA178F, ALA46E, ALA46F, ARG158E, ARG158F, ARG38E, ARG38F, ARG39E, ARG39F, ARG41E, ARG41F, ARG42E, ARG42F, ARG60F, ASP179E, ASP179F, CYS153E, CYS153F, CYS156E, CYS156F, GLN20F, GLN22E, GLN22F, GLN44E, GLN44F, GLN47E, GLN47F, GLU155E, GLU155F, GLU159E, GLU159F, GLU35E, GLU35F, GLY177E, GLY177F, GLY26E, GLY26F, GLY31E, GLY31F, HIS182E, HIS182F, ILE24E, ILE24F, ILE45E, ILE45F, LEU149E, LEU149F, LEU25E, LEU25F, LEU36E, LEU36F, LYS148E, LYS148F, LYS32E, LYS32F, MET154E, MET154F, MET28E, MET28F, MET37E, MET37F, PHE157E, PHE157F, PHE29E, PHE29F, PHE43E, PHE43F, PRO27E, PRO27F, SER183E, SER183F, SER30E, SER30F, SER33E, SER33F, THR118E, THR118F, THR150E, THR150F, THR34E, THR34F, TYR181F, TYR48E, TYR48F, VAL147E, VAL147F, VAL152E, VAL152F, VAL40E, VAL40F, VAL93E, VAL93F
• E-G: ARG158E, ARG158G, GLU159E, GLU159G
• E-H: ALA111E, ALA111H, ALA113E, ALA113H, ALA115E, ALA115H, ALA135E, ALA143E, ALA143H, ALA160E, ALA160H, ALA161E, ALA161H, ARG130E, ARG130H, ARG158E, ARG158H, ARG186E, ARG186H, ARG18E, ARG18H, ASN114E, ASN114H, ASN138E, ASN138H, ASP125E, ASP125H, CYS109E, CYS109H, CYS153H, CYS156H, CYS185E, CYS185H, CYS188H, GLN129E, GLN129H, GLN20E, GLN20H, GLN22E, GLN22H, GLU110E, GLU110H, GLU144E, GLU144H, GLU155H, GLU159E, GLU159H, GLY116E, GLY116H, GLY126E, GLY126H, GLY19E, GLY19H, GLY26E, GLY26H, ILE136E, ILE136H, ILE21E, ILE21H, LEU124E, LEU124H, LEU137E, LEU137H, LEU139E, LEU139H, LEU142E, LEU142H, LEU149E, LEU149H, LEU187E, LEU187H, LEU25E, LEU25H, LYS117E, LYS117H, LYS131E, LYS131H, LYS148E, LYS148H, MET112E, MET112H, PHE133E, PHE133H, PHE157H, PHE190E, PHE190H, PRO132E, PRO132H, PRO141E, PRO141H, PRO27E, PRO27H, SER145E, SER145H, THR118E, THR127E, THR127H, THR150E, THR150H, THR163E, THR163H, TYR162E, TYR162H, TYR189E, TYR189H, VAL106E, VAL106H, VAL119E, VAL119H, VAL140E, VAL140H, VAL146E, VAL146H, VAL147E, VAL147H, VAL184E, VAL184H, VAL23E, VAL23H
• F-G: ALA111F, ALA111G, ALA113F, ALA113G, ALA115F, ALA115G, ALA135G, ALA143F, ALA143G, ALA160F, ALA160G, ALA161F, ALA161G, ARG130F, ARG130G, ARG158F, ARG158G, ARG186F, ARG186G, ARG18F, ARG18G, ASN114F, ASN114G, ASN138F, ASN138G, ASP125F, ASP125G, CYS109F, CYS109G, CYS185F, CYS185G, GLN129F, GLN129G, GLN20F, GLN20G, GLN22F, GLN22G, GLU110F, GLU110G, GLU144F, GLU144G, GLU159F, GLU159G, GLY116F, GLY116G, GLY126F, GLY126G, GLY19F, GLY19G, GLY26F, GLY26G, ILE136F, ILE136G, ILE21F, ILE21G, LEU124F, LEU124G, LEU137F, LEU137G, LEU139F, LEU139G, LEU142F, LEU142G, LEU149F, LEU149G, LEU187F, LEU187G, LEU25F, LEU25G, LYS117F, LYS117G, LYS131F, LYS131G, LYS148F, LYS148G, MET112F, MET112G, PHE133F, PHE133G, PHE190F, PHE190G, PRO132F, PRO132G, PRO141F, PRO141G, PRO27F, PRO27G, SER145F, SER145G, THR118F, THR118G, THR127F, THR127G, THR150F, THR150G, THR163F, THR163G, TYR162F, TYR162G, TYR189F, TYR189G, VAL106F, VAL106G, VAL119F, VAL119G, VAL140F, VAL140G, VAL146F, VAL146G, VAL147F, VAL147G, VAL184F, VAL184G, VAL23F, VAL23G
• F-H: ARG158F, ARG158H, GLU159F, GLU159H
• G-H: ALA151G, ALA151H, ALA160G, ALA160H, ALA178G, ALA178H, ALA46G, ALA46H, ARG158G, ARG158H, ARG18G, ARG38G, ARG38H, ARG39G, ARG39H, ARG41G, ARG41H, ARG42G, ARG42H, ARG60G, ARG60H, ASP179G, ASP179H, CYS153G, CYS153H, CYS156G, CYS156H, GLN20G, GLN20H, GLN22G, GLN22H, GLN44G, GLN44H, GLN47G, GLN47H, GLU155G, GLU155H, GLU159G, GLU159H, GLU35G, GLU35H, GLY177G, GLY177H, GLY26G, GLY26H, GLY31G, GLY31H, HIS182G, HIS182H, ILE24G, ILE24H, ILE45G, ILE45H, LEU149G, LEU149H, LEU25G, LEU25H, LEU36G, LEU36H, LYS148G, LYS148H, LYS32G, LYS32H, MET154G, MET154H, MET28G, MET28H, MET37G, MET37H, PHE157G, PHE157H, PHE29G, PHE29H, PHE43G, PHE43H, PRO27G, PRO27H, SER183G, SER183H, SER30G, SER30H, SER33G, SER33H, THR118H, THR150G, THR150H, THR34G, THR34H, TYR181G, TYR48G, TYR48H, VAL147G, VAL147H, VAL152G, VAL152H, VAL40G, VAL40H, VAL93G, VAL93H