1XBT

crystal structure of human thymidine kinase 1

• Total interactions analyzed: 28
• Total true interactions: 15
• Strongest Interaction:
  • Chains: E-G
  • Int. Res.: 123
  • Norm. En. per Res.: -5.0293
• 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	-22.3547	-17.0821	-195.991	-235.4278	100	4	10	8956	0	22	30
A-C	-83.9317	-160.788	-339.07	-583.7898	126	23	9	14544	16	26	16
A-D	0.0	0.0	-5.1754	-5.1754	4	2	0	168	0	3	3
B-C	0.0	0.0	-4.2174	-4.2174	4	1	0	167	0	2	2
B-D	-66.8634	-175.8687	-351.383	-594.1151	122	22	7	14520	16	26	15
B-G	-9.7375	-21.7821	-16.7125	-48.2321	21	1	0	895	2	8	4
C-D	-23.5089	-20.3927	-195.362	-239.2636	99	8	10	8956	0	23	30
D-E	-12.5628	-23.0836	-19.011	-54.6574	22	2	0	950	2	8	5
D-G	0.0	-0.0817	-42.9389	-43.0206	50	7	1	2697	0	6	15
E-F	-22.7184	-10.6691	-198.361	-231.7485	98	6	10	8951	0	22	30
E-G	-86.0369	-176.226	-356.336	-618.5989	123	16	10	14709	18	26	16
E-H	0.0	0.0	-6.5239	-6.5239	4	3	0	215	0	2	2
F-G	0.0	0.0	-4.9925	-4.9925	4	1	0	170	0	4	3
F-H	-77.9282	-161.0354	-338.783	-577.7467	124	22	9	14504	15	26	16
G-H	-20.3816	-15.8004	-195.899	-232.081	97	7	10	8966	0	22	30

Interface residues

• A-B: ALA151A, ALA151B, ALA160A, ALA160B, ALA178A, ALA178B, ALA46A, ALA46B, ARG158A, ARG158B, ARG18A, ARG18B, ARG38A, ARG38B, ARG39A, ARG39B, ARG41A, ARG41B, ARG42A, ARG42B, ARG60A, ARG60B, ASP179A, ASP179B, CYS153A, CYS153B, CYS156A, CYS156B, GLN20A, GLN22A, GLN22B, GLN44A, GLN44B, GLN47A, GLN47B, GLU155A, GLU155B, GLU159A, GLU159B, GLU35A, GLU35B, GLY177A, GLY177B, GLY26A, GLY26B, GLY31A, GLY31B, HIS182A, HIS182B, 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, THR118A, THR118B, THR150A, THR150B, THR34A, THR34B, TYR181B, TYR48A, TYR48B, VAL147A, VAL147B, VAL152A, VAL152B, VAL40A, VAL40B, VAL93A, VAL93B
• A-C: ALA111A, ALA111C, ALA113A, ALA113C, ALA115A, ALA115C, ALA135A, ALA135C, ALA143A, ALA143C, ALA160A, ALA160C, ALA161A, ALA161C, ARG130A, ARG130C, ARG158A, ARG158C, ARG186A, ARG186C, ARG18A, ARG18A5, ARG18C, ASN114A, ASN114C, ASN138A, ASN138C, ASP125A, ASP125C, CB8.5246883.47327, CYS109A, CYS109C, CYS153A, CYS153C, CYS156A, CYS156C, CYS185A, CYS185C, CYS188A, CYS188C, GLN129A, GLN129C, GLN20A, GLN20C, GLN22A, GLN22C, GLU110A, GLU110C, GLU144A, GLU144C, GLU159A, GLU159C, GLY116A, GLY116C, GLY126A, GLY126C, GLY19A, GLY19C, GLY26A, GLY26C, ILE136A, ILE136C, ILE21A, ILE21C, LEU124A, LEU124C, LEU137A, LEU137C, LEU139A, LEU139C, LEU142A, LEU142C, LEU149A, LEU149C, LEU187A, LEU187C, LEU25A, LEU25C, LYS117A, LYS117C, LYS131A, LYS131C, LYS148A, LYS148C, LYS191A, LYS191C, MET112A, MET112C, PHE133A, PHE133C, PHE157A, PHE157C, PHE190A, PHE190C, PRO132A, PRO132C, PRO141A, PRO141C, PRO27A, PRO27C, SER145A, SER145C, THR127A, THR127C, THR150A, THR150C, THR163A, THR163C, TYR162A, TYR162C, TYR189A, TYR189C, VAL106A, VAL106C, VAL119A, VAL119C, VAL140A, VAL140C, VAL146A, VAL146C, VAL147A, VAL147C, VAL184A, VAL184C, VAL23A, VAL23C
• A-D: ARG158A, ARG158D, GLU159A, GLU159D
• B-C: ARG158B, ARG158C, GLU159B, GLU159C
• B-D: ALA111B, ALA111D, ALA113B, ALA113D, ALA115B, ALA115D, ALA135B, ALA135D, ALA143B, ALA143D, ALA160B, ALA160D, ALA161B, ALA161D, ARG130B, ARG130D, ARG158B, ARG158D, ARG186B, ARG186D, ARG18B, ARG18D, ASN114B, ASN114D, ASN138B, ASN138D, ASP125B, ASP125D, CYS109B, CYS109D, CYS153B, CYS153D, CYS156B, CYS156D, CYS185B, CYS185D, CYS188B, CYS188D, GLN129B, GLN129D, GLN20B, GLN20D, GLN22B, GLN22D, GLU110B, GLU110D, GLU144B, GLU144D, GLU159B, GLU159D, GLY116B, GLY116D, GLY126B, GLY126D, GLY19B, GLY19D, GLY26B, GLY26D, ILE136B, ILE136D, ILE21B, ILE21D, LEU124B, LEU124D, LEU137B, LEU137D, LEU139B, LEU139D, LEU142B, LEU142D, LEU149B, LEU149D, LEU187B, LEU187D, LEU25B, LEU25D, LYS117B, LYS117D, LYS131B, LYS131D, LYS148B, LYS148D, MET112B, MET112D, PHE133B, PHE133D, PHE157B, PHE157D, PHE190B, PHE190D, PRO132B, PRO132D, PRO141B, PRO141D, PRO27B, PRO27D, SER145B, SER145D, THR127B, THR127D, THR150B, THR150D, THR163B, THR163D, TYR162B, TYR162D, TYR189B, TYR189D, VAL106B, VAL106D, VAL119B, VAL119D, VAL140B, VAL140D, VAL146B, VAL146D, VAL147B, VAL147D, VAL184B, VAL184D, VAL23B, VAL23D
• B-G: ALA56G, ALA78G, ALA85G, ARG130B, ARG186B, ARG82G, ASP83G, CYS79G, GLN129B, GLN86G, GLU87G, LEU187B, LEU80G, LYS131B, LYS170B, LYS191B, PHE190B, PRO132B, PRO77G, TYR189B, VAL84G
• C-D: ALA151C, ALA151D, ALA160C, ALA160D, ALA178C, ALA178D, ALA46C, ALA46D, ARG158C, ARG158D, ARG18C, ARG18D, ARG38C, ARG38D, ARG39C, ARG39D, ARG41C, ARG41D, ARG42C, ARG42D, ARG60D, ASP179C, ASP179D, CYS153C, CYS153D, CYS156C, CYS156D, GLN20D, 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
• D-E: ALA78D, ALA85D, ARG130E, ARG186E, ARG82D, ASP83D, CYS79D, GLN129E, GLN86D, GLU87D, LEU187E, LEU80D, LEU81D, LYS131E, LYS170E, LYS191E, LYS57D, PHE190E, PRO132E, PRO77D, TYR189E, VAL84D
• D-G: ALA111D, ALA111G, ALA115D, ALA115G, ALA135D, ALA135G, ALA85D, ALA85G, ARG82D, ARG82G, ASN114D, ASN114G, ASN138D, ASN138G, ASP104D, ASP104G, ASP83D, ASP83G, CYS109D, CYS109G, GLN86D, GLN86G, GLU107D, GLU107G, GLU110D, GLU110G, ILE105D, ILE105G, ILE21D, ILE21G, LEU139D, LEU139G, LEU142D, LEU142G, LEU80D, LEU80G, LEU81D, LEU81G, LEU89D, LEU89G, MET112D, MET112G, PHE108D, PHE108G, PRO103D, PRO103G, PRO141D, PRO141G, VAL106D, VAL106G
• E-F: ALA151E, ALA151F, ALA160E, ALA160F, ALA178E, ALA178F, ALA46E, ALA46F, ARG158E, ARG158F, ARG18E, ARG18F, ARG38E, ARG38F, ARG39E, ARG39F, ARG41E, ARG41F, ARG42E, ARG42F, ARG60E, ARG60F, ASP179E, ASP179F, CYS153E, CYS153F, CYS156E, CYS156F, GLN20F, 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, THR150E, THR150F, THR34E, THR34F, TYR181E, TYR181F, TYR48E, TYR48F, VAL147E, VAL147F, VAL152E, VAL152F, VAL40E, VAL40F, VAL93E, VAL93F
• E-G: ALA111E, ALA111G, ALA113E, ALA113G, ALA115E, ALA115G, ALA135E, ALA135G, ALA143E, ALA143G, ALA160E, ALA160G, ALA161E, ALA161G, ARG130E, ARG130G, ARG158E, ARG158G, ARG186E, ARG186G, ARG18E, ARG18G, ASN114E, ASN114G, ASN138E, ASN138G, ASP125E, ASP125G, CYS109E, CYS109G, CYS153E, CYS153G, CYS156E, CYS156G, CYS185E, CYS185G, CYS188E, CYS188G, GLN129E, GLN129G, GLN20E, GLN20G, GLN22E, GLN22G, GLU110E, GLU110G, GLU144E, GLU144G, GLU159E, GLU159G, GLY116E, GLY116G, GLY126E, GLY126G, GLY19E, GLY19G, GLY26E, GLY26G, ILE136E, ILE136G, ILE21E, ILE21G, LEU124E, LEU124G, LEU137E, LEU137G, LEU139E, LEU139G, LEU142E, LEU142G, LEU149E, LEU149G, LEU187E, LEU187G, LEU25E, LEU25G, LYS117E, LYS117G, LYS131E, LYS131G, LYS148E, LYS148G, LYS191E, MET112E, MET112G, PHE133E, PHE133G, PHE157E, PHE157G, PHE190E, PHE190G, PRO132E, PRO132G, PRO141E, PRO141G, PRO27E, PRO27G, SER145E, SER145G, THR127E, THR127G, THR150E, THR150G, THR163E, THR163G, TYR162E, TYR162G, TYR189E, TYR189G, VAL106E, VAL106G, VAL119E, VAL119G, VAL140E, VAL140G, VAL146E, VAL146G, VAL147E, VAL147G, VAL184E, VAL184G, VAL23E, VAL23G
• E-H: ARG158E, ARG158H, GLU159E, GLU159H
• F-G: ARG158F, ARG158G, GLU159F, GLU159G
• F-H: ALA111F, ALA111H, ALA113F, ALA113H, ALA115F, ALA115H, ALA135F, ALA143F, ALA143H, ALA160F, ALA160H, ALA161F, ALA161H, ARG130F, ARG130H, ARG158F, ARG158H, ARG186F, ARG186H, ARG18F, ARG18H, ASN114F, ASN114H, ASN138F, ASN138H, ASP125F, ASP125H, CYS109F, CYS109H, CYS153F, CYS153H, CYS156F, CYS156H, CYS185F, CYS185H, CYS188F, CYS188H, GLN129F, GLN129H, GLN20F, GLN20H, GLN22F, GLN22H, GLU110F, GLU110H, GLU144F, GLU144H, GLU159F, GLU159H, GLY116F, GLY116H, GLY126F, GLY126H, GLY19F, GLY19H, GLY26F, GLY26H, ILE136F, ILE136H, ILE21F, ILE21H, LEU124F, LEU124H, LEU137F, LEU137H, LEU139F, LEU139H, LEU142F, LEU142H, LEU149F, LEU149H, LEU187F, LEU187H, LEU25F, LEU25H, LYS117F, LYS117H, LYS131F, LYS131H, LYS148F, LYS148H, LYS191F, LYS191H, MET112F, MET112H, PHE133F, PHE133H, PHE157F, PHE157H, PHE190F, PHE190H, PRO132F, PRO132H, PRO141F, PRO141H, PRO27F, PRO27H, SER145F, SER145H, THR118H, THR127F, THR127H, THR150F, THR150H, THR163F, THR163H, TYR162F, TYR162H, TYR189F, TYR189H, VAL106F, VAL106H, VAL119F, VAL119H, VAL140F, VAL140H, VAL146F, VAL146H, VAL147F, VAL147H, VAL184F, VAL184H, VAL23F, VAL23H
• G-H: ALA151G, ALA151H, ALA160G, ALA160H, ALA178G, ALA178H, ALA46G, ALA46H, ARG158G, ARG158H, ARG18G, ARG18H, ARG38G, ARG38H, ARG39G, ARG39H, ARG41G, ARG41H, ARG42G, ARG42H, ARG60G, ASP179G, ASP179H, CYS153G, CYS153H, CYS156G, CYS156H, 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, SER62G, THR150G, THR150H, THR34G, THR34H, TYR181H, TYR48G, TYR48H, VAL147G, VAL147H, VAL152G, VAL152H, VAL40G, VAL40H, VAL93G, VAL93H