2JAS

structure of deoxyadenosine kinase from m.mycoides with bound datp

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 85
  • Norm. En. per Res.: -3.6357
• Hub Node: C(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	-18.8669	-71.7494	-228.957	-319.5733	90	12	13	10136	9	29	15
A-F	0.0	0.0	-0.2469	-0.2469	5	0	0	54	0	4	3
B-C	-7.496	11.2013	-83.2773	-79.572	59	6	1	4131	1	21	28
B-D	0.0	-5.3933	-4.0747	-9.4681	13	0	0	317	2	7	4
B-F	-14.882	14.3526	-72.261	-72.7905	56	3	0	3852	1	21	24
C-D	-30.026	-72.3083	-220.589	-322.9234	93	14	9	9829	7	26	14
C-E	0.0	-14.4474	-6.1322	-20.5797	15	0	0	504	1	8	4
C-F	-22.0409	16.7972	-110.911	-116.1547	65	4	1	5052	0	24	29
E-F	-36.8194	-82.4206	-189.797	-309.037	85	18	8	8865	9	27	17

Interface residues

• A-B: ALA60A, ALA60B, ARG61A, ARG61B, ASN102A, ASN102B, ASN109A, ASN109B, ASN110A, ASN110B, ASN115A, ASN115B, ASN36A, ASN36B, ASN95A, ASN95B, ASP100A, ASP100B, ASP106A, ASP106B, ASP97A, ASP97B, GLN41A, GLN41B, GLN54A, GLN54B, GLN98A, GLN98B, GLU114A, GLU114B, GLU35A, ILE105A, ILE105B, ILE55A, ILE55B, LEU113B, LEU58A, LEU58B, LEU65A, LYS47A, LYS47B, LYS48A, LYS48B, LYS52A, LYS52B, LYS63A, LYS63B, LYS66A, LYS66B, LYS69A, MET53A, MET53B, MET57A, MET57B, MET87A, MET87B, PHE107A, PHE107B, PHE51A, PHE51B, PRO37A, PRO37B, SER62A, SER62B, THR103A, THR103B, THR49A, THR49B, THR59A, THR59B, THR99A, THR99B, TYR101A, TYR101B, TYR104A, TYR104B, TYR108A, TYR108B, TYR38A, TYR38B, TYR56A, TYR56B, VAL111A, VAL111B, VAL112A, VAL112B, VAL50A, VAL50B, VAL96A, VAL96B
• A-F: ASP186F, GLN67A, LYS188F, LYS63A, LYS66A
• B-C: ALA138B, ALA183B, ARG132B, ARG141B, ARG145B, ASN102C, ASN109C, ASN110C, ASN162B, ASN90C, ASN94C, ASN95C, ASP106C, ASP182B, ASP186B, ASP92C, ASP97C, GLN171C, GLN190B, GLN98C, GLU155B, GLU159B, GLU166B, GLU166C, GLU167C, GLU184B, ILE105C, ILE139B, LEU113C, LEU185B, LEU193B, LEU93C, LYS136B, LYS144B, LYS163B, LYS163C, LYS170B, LYS170C, LYS188B, LYS88C, PHE107C, PHE168C, SER134B, SER140B, THR103C, THR135B, THR137B, THR189B, THR99C, TYR101C, TYR108C, TYR169B, TYR91C, VAL133B, VAL173C, VAL180B, VAL187B, VAL89C, VAL96C
• B-D: ASN196B, ASP186B, GLN67D, GLU192B, GLU35D, LEU185B, LYS144B, LYS188B, LYS63D, LYS66D, PRO32D, PRO37D, THR189B
• B-F: ALA138F, ALA183F, ARG132F, ARG141F, ASN102B, ASN109B, ASN110B, ASN162F, ASN90B, ASN94B, ASN95B, ASP106B, ASP182F, ASP186F, ASP92B, ASP97B, GLN171B, GLN98B, GLU159F, GLU166B, GLU166F, GLU167B, GLU184F, ILE105B, ILE139F, LEU113B, LEU185F, LEU193F, LEU93B, LYS136F, LYS143F, LYS144F, LYS163B, LYS163F, LYS170B, LYS170F, LYS88B, PHE168B, SER134F, SER140F, THR135F, THR137F, THR189F, THR99B, TYR101B, TYR108B, TYR130F, TYR169F, TYR174B, TYR91B, VAL133F, VAL173B, VAL180F, VAL181F, VAL89B, VAL96B
• C-D: ALA60C, ALA60D, ARG61C, ARG61D, ASN102C, ASN102D, ASN109C, ASN109D, ASN110C, ASN110D, ASN115C, ASN36C, ASN36D, ASN95C, ASP100C, ASP100D, ASP106C, ASP106D, ASP97C, ASP97D, GLN41C, GLN41D, GLN54C, GLN54D, GLN64C, GLN64D, GLN98C, GLN98D, GLU114C, GLU114D, ILE105C, ILE105D, ILE55C, ILE55D, LEU113D, LEU116C, LEU116D, LEU58C, LEU58D, LEU65C, LEU65D, LYS47C, LYS47D, LYS48C, LYS48D, LYS52C, LYS52D, LYS63C, LYS63D, LYS66C, LYS66D, LYS69C, LYS69D, MET53C, MET53D, MET57C, MET57D, MET87C, MET87D, PHE107C, PHE107D, PHE51C, PHE51D, PRO37C, PRO37D, SER62C, SER62D, THR103C, THR103D, THR49C, THR49D, THR59C, THR59D, THR99C, THR99D, TYR101C, TYR101D, TYR104C, TYR104D, TYR108C, TYR108D, TYR38C, TYR38D, TYR56C, TYR56D, VAL111C, VAL111D, VAL112C, VAL112D, VAL50C, VAL50D, VAL96C, VAL96D
• C-E: ASN196C, ASP186C, GLN64E, GLN67E, GLU192C, GLU35E, LEU185C, LYS188C, LYS63E, LYS66E, PHE29E, PRO32E, THR189C, THR59E, VAL187C
• C-F: ALA138C, ALA183C, ARG132C, ARG141C, ARG145C, ASN102F, ASN109F, ASN110F, ASN162C, ASN172F, ASN90F, ASN94F, ASN95F, ASP106F, ASP182C, ASP186C, ASP92F, ASP97F, GLN171F, GLN190C, GLN98F, GLU114F, GLU159C, GLU166C, GLU166F, GLU167F, GLU184C, GLU192C, ILE105F, ILE139C, LEU113F, LEU185C, LEU193C, LEU93F, LYS136C, LYS144C, LYS163C, LYS163F, LYS170C, LYS170F, LYS188C, LYS88F, PHE107F, PHE168F, SER134C, SER140C, THR103F, THR135C, THR137C, THR189C, THR99F, TYR101F, TYR104F, TYR108F, TYR130C, TYR169C, TYR169F, TYR174F, TYR91F, VAL133C, VAL173F, VAL180C, VAL181C, VAL187C, VAL96F
• E-F: ALA60E, ALA60F, ARG61E, ARG61F, ASN102E, ASN102F, ASN109E, ASN109F, ASN110E, ASN110F, ASN36E, ASN36F, ASP100E, ASP100F, ASP106E, ASP106F, ASP97E, ASP97F, GLN41E, GLN41F, GLN54E, GLN54F, GLN98E, GLN98F, GLU114E, GLU114F, GLU35E, ILE105E, ILE105F, ILE55E, ILE55F, LEU113F, LEU116E, LEU58E, LEU58F, LEU65E, LEU65F, LYS47E, LYS47F, LYS48E, LYS48F, LYS52E, LYS52F, LYS63E, LYS63F, LYS66E, LYS66F, MET53E, MET53F, MET57E, MET57F, MET87E, MET87F, PHE107E, PHE107F, PHE51E, PHE51F, PRO37E, PRO37F, SER62E, SER62F, THR103E, THR103F, THR49F, THR59E, THR59F, THR99E, THR99F, TYR101E, TYR101F, TYR104E, TYR104F, TYR108E, TYR108F, TYR38E, TYR38F, TYR56E, TYR56F, VAL111E, VAL111F, VAL112E, VAL112F, VAL50F, VAL96E, VAL96F