3PKZ

structural basis for catalytic activation of a serine recombinase

• Total interactions analyzed: 66
• Total true interactions: 18
• Strongest Interaction:
  • Chains: J-L
  • Int. Res.: 58
  • Norm. En. per Res.: -3.8153
• 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	0.0	12.7813	-145.983	-133.2017	69	4	4	7136	0	1	5
A-C	-6.9323	28.0826	-197.798	-176.6477	62	6	4	7516	0	16	17
A-D	0.0	7.7703	-50.9146	-43.1443	36	7	3	2516	0	3	7
B-C	0.0	6.2005	-40.647	-34.4465	32	1	2	2203	0	3	6
B-D	-2.7011	-2.2364	-161.018	-165.9555	58	8	4	6417	1	20	21
C-D	0.0	0.0	-137.914	-137.914	50	0	6	6581	0	3	2
E-F	0.0	0.0	-131.521	-131.521	49	5	6	6427	0	3	4
E-G	-7.2278	0.7134	-189.34	-195.8544	62	6	4	7139	1	16	18
E-H	0.0	6.972	-45.046	-38.074	32	2	2	2381	0	3	6
F-G	0.0	8.1454	-45.0346	-36.8892	29	4	2	2155	0	3	7
F-H	-9.7663	6.26	-179.587	-183.0933	61	4	4	6967	0	19	18
G-H	-10.8557	0.0	-113.907	-124.7627	67	6	5	6516	0	0	2
I-J	-9.3212	2.4533	-154.031	-160.8989	51	3	6	6922	0	3	3
I-K	-8.048	-1.1608	-196.544	-205.7529	63	3	4	7379	1	15	18
I-L	0.0	6.8206	-40.8763	-34.0557	27	1	2	2157	0	3	6
J-K	0.0	7.2497	-59.9237	-52.674	39	4	3	2802	0	2	7
J-L	-19.5599	-24.558	-177.171	-221.289	58	8	4	6718	4	21	21
K-L	0.0	0.0	-141.674	-141.674	69	3	4	6987	0	1	5

Interface residues

• A-B: ALA118A, ALA118B, ARG115A, ARG115B, ASN102A, ASN102B, ASN21A, ASN97A, ASP106A, ASP106B, ASP111B, ASP65B, GLU124A, GLU124B, GLU62A, GLU98A, GLU98B, GLY101A, GLY101B, ILE100A, ILE100B, ILE113A, ILE113B, ILE114A, ILE114B, ILE116A, ILE116B, ILE64A, ILE64B, ILE90A, ILE90B, LEU104A, LEU104B, LEU105A, LEU105B, LEU112A, LEU112B, LEU117A, LEU117B, LEU93A, LEU93B, LYS107B, LYS110A, LYS110B, MET109A, MET109B, MET119A, MET119B, MET95A, MET95B, MET96A, MET96B, PHE108A, PHE108B, PHE25A, PRO103B, PRO94A, PRO94B, SER121B, SER63A, SER63B, SER92A, SER92B, THR24A, THR91A, VAL120A, VAL120B, VAL99A, VAL99B
• A-C: ALA118A, ALA118C, ARG115A, ARG115C, ARG69A, ARG69C, ASN102A, ASN102C, ASN70A, ASN70C, ASN72A, ASN72C, ASN79A, ASN79C, ASP106A, ASP106C, ASP111A, ASP111C, GLN123A, GLN123C, GLU122A, GLU122C, GLU124A, GLU124C, GLU73A, GLU73C, ILE100C, ILE113A, ILE113C, ILE114A, ILE114C, ILE116A, ILE116C, ILE75A, ILE75C, LEU104A, LEU104C, LEU105A, LEU105C, LEU112A, LEU112C, LEU117A, LEU117C, LYS107A, LYS107C, LYS110A, LYS82A, LYS82C, MET109A, MET109C, MET119A, MET119C, PHE108A, PHE108C, PRO103A, PRO103C, SER121A, SER121C, TYR71A, TYR71C, VAL120A, VAL120C
• A-D: ARG115A, ARG115D, ARG69A, ARG69D, ASP65A, ASP65D, GLN123A, GLN123D, GLU122A, GLU122D, GLU124A, GLU124D, ILE113D, ILE114D, ILE116A, ILE116D, ILE64A, ILE64D, LEU112A, LEU112D, LEU117A, LEU117D, LEU93D, MET109A, MET119A, MET119D, PHE108A, PHE108D, SER121A, SER121D, SER63A, SER63D, SER92A, SER92D, VAL120A, VAL120D
• B-C: ALA118C, ARG115B, ARG115C, ARG69B, ASP65C, GLN123B, GLN123C, GLU122B, GLU124B, GLU124C, ILE113C, ILE116B, ILE116C, ILE64C, ILE90C, LEU112B, LEU112C, LEU117B, LEU117C, LEU93C, MET109B, MET109C, MET119B, MET119C, PHE108B, PHE108C, SER121B, SER121C, SER63C, SER92C, VAL120B, VAL120C
• B-D: ALA118B, ALA118D, ARG115B, ARG115D, ASN102B, ASN102D, ASN70B, ASN70D, ASN72B, ASN72D, ASN79B, ASN79D, ASP106B, ASP106D, ASP111B, ASP111D, ASP83B, ASP83D, GLN123B, GLN123D, GLU122B, GLU122D, GLU73D, HIS76B, ILE113B, ILE113D, ILE114B, ILE114D, ILE116B, ILE116D, ILE75B, ILE75D, LEU104B, LEU104D, LEU105B, LEU105D, LEU112B, LEU112D, LEU117B, LEU117D, LYS107B, LYS107D, LYS110D, LYS38D, LYS82B, LYS82D, MET109B, MET109D, MET119B, MET119D, PHE108B, PHE108D, PRO103B, PRO103D, TYR71B, TYR71D, VAL120B, VAL120D
• C-D: ASN102C, ASN102D, ASN97C, ASN97D, ASP106C, ASP106D, ASP111D, GLU98C, GLU98D, GLY101C, GLY101D, ILE100C, ILE100D, ILE113C, ILE113D, ILE114C, ILE114D, ILE116C, ILE116D, ILE90C, ILE90D, LEU104C, LEU104D, LEU105C, LEU105D, LEU112C, LEU112D, LEU117C, LEU117D, LEU93C, LEU93D, LYS110C, LYS110D, MET109C, MET109D, MET95C, MET95D, MET96C, MET96D, PHE108C, PHE108D, PRO103D, PRO94C, PRO94D, SER92C, SER92D, THR91D, VAL120C, VAL120D, VAL99C
• E-F: ASN102E, ASN102F, ASN97E, ASN97F, ASP106E, ASP106F, GLU98E, GLU98F, GLY101E, GLY101F, ILE100E, ILE100F, ILE113E, ILE113F, ILE114E, ILE114F, ILE116E, ILE116F, ILE90E, ILE90F, LEU104E, LEU104F, LEU105E, LEU105F, LEU112E, LEU112F, LEU117E, LEU117F, LEU93E, LEU93F, LYS110E, LYS110F, MET109E, MET109F, MET95E, MET95F, MET96E, MET96F, PHE108E, PHE108F, PRO103E, PRO103F, PRO94E, PRO94F, SER92E, SER92F, VAL120E, VAL120F, VAL99E
• E-G: ALA118E, ALA118G, ARG115E, ARG115G, ARG69E, ARG69G, ASN102E, ASN102G, ASN70E, ASN70G, ASN72E, ASN72G, ASN79E, ASN79G, ASP106E, ASP106G, ASP111E, ASP111G, GLN123E, GLN123G, GLU122E, GLU122G, GLU124E, GLU124G, GLU73E, GLU73G, GLY101G, ILE113E, ILE113G, ILE114E, ILE114G, ILE116E, ILE116G, ILE75E, ILE75G, LEU104E, LEU104G, LEU105E, LEU105G, LEU112E, LEU112G, LEU117E, LEU117G, LYS107E, LYS107G, LYS110E, LYS82E, LYS82G, MET109E, MET109G, MET119E, MET119G, PHE108E, PHE108G, PRO103E, PRO103G, SER121E, SER121G, TYR71E, TYR71G, VAL120E, VAL120G
• E-H: ALA118E, ARG115E, ARG115H, ARG69H, GLN123E, GLN123H, GLU122H, GLU124E, GLU124H, ILE113E, ILE113H, ILE116E, ILE116H, ILE64E, ILE90E, LEU112E, LEU112H, LEU117E, LEU117H, LEU93E, MET109E, MET109H, MET119E, MET119H, PHE108E, PHE108H, SER121E, SER121H, SER63E, SER92E, VAL120E, VAL120H
• F-G: ARG115F, ARG69F, ARG69G, ASP65G, GLN123F, GLN123G, GLU122G, GLU124F, GLU124G, ILE113F, ILE116F, ILE116G, ILE64G, LEU112F, LEU112G, LEU117F, LEU117G, LEU93F, MET119F, MET119G, PHE108F, PHE108G, SER121F, SER121G, SER63F, SER63G, SER92G, VAL120F, VAL120G
• F-H: ALA118F, ALA118H, ARG115F, ARG115H, ARG69F, ASN102F, ASN102H, ASN70F, ASN70H, ASN72F, ASN72H, ASN79F, ASN79H, ASP106F, ASP106H, ASP111F, ASP111H, ASP83H, GLN123F, GLN123H, GLU122F, GLU122H, GLU124F, GLU73H, HIS76F, HIS76H, ILE113F, ILE113H, ILE114F, ILE114H, ILE116F, ILE116H, ILE75F, ILE75H, LEU104F, LEU104H, LEU105F, LEU105H, LEU112F, LEU112H, LEU117F, LEU117H, LYS107F, LYS107H, LYS110F, LYS110H, LYS82F, LYS82H, MET109F, MET109H, MET119F, MET119H, PHE108F, PHE108H, PRO103F, PRO103H, SER121F, TYR71F, TYR71H, VAL120F, VAL120H
• G-H: ARG115G, ARG17G, ARG17H, ASN102G, ASN102H, ASN21H, ASN97H, ASP106G, ASP106H, ASP65G, ASP65H, GLU124G, GLU124H, GLU62G, GLU62H, GLU98G, GLY101G, GLY101H, ILE100G, ILE100H, ILE113G, ILE113H, ILE114G, ILE114H, ILE116G, ILE116H, ILE64G, ILE64H, ILE90G, ILE90H, LEU104G, LEU104H, LEU105G, LEU105H, LEU112G, LEU112H, LEU117G, LEU117H, LEU93G, LEU93H, LYS107H, LYS110G, LYS110H, MET109G, MET109H, MET119G, MET119H, MET95G, MET95H, MET96H, PHE108G, PHE108H, PHE25G, PHE25H, PRO103H, PRO94G, PRO94H, SER63G, SER63H, SER92G, SER92H, THR91G, THR91H, VAL120G, VAL120H, VAL99G, VAL99H
• I-J: ASN102I, ASN102J, ASN97I, ASN97J, ASP106I, ASP106J, ASP111J, GLU98I, GLU98J, GLY101I, GLY101J, ILE100I, ILE100J, ILE113I, ILE113J, ILE114I, ILE114J, ILE116I, ILE116J, ILE90I, ILE90J, LEU104I, LEU104J, LEU105I, LEU105J, LEU112I, LEU112J, LEU117I, LEU117J, LEU93I, LEU93J, LYS110I, LYS110J, MET109I, MET109J, MET95I, MET95J, MET96I, MET96J, PHE108I, PHE108J, PRO103I, PRO103J, PRO94I, PRO94J, SER92I, SER92J, THR91J, VAL120I, VAL120J, VAL99I
• I-K: ALA118I, ALA118K, ARG115I, ARG115K, ARG69I, ARG69K, ASN102I, ASN102K, ASN70I, ASN70K, ASN72I, ASN72K, ASN79I, ASN79K, ASP106I, ASP106K, ASP111I, ASP111K, GLN123I, GLN123K, GLU122I, GLU122K, GLU124I, GLU124K, GLU73I, GLU73K, ILE100I, ILE113I, ILE113K, ILE114I, ILE114K, ILE116I, ILE116K, ILE75I, ILE75K, LEU104I, LEU104K, LEU105I, LEU105K, LEU112I, LEU112K, LEU117I, LEU117K, LYS107I, LYS107K, LYS110I, LYS110K, LYS82I, LYS82K, MET109I, MET109K, MET119I, MET119K, PHE108I, PHE108K, PRO103I, PRO103K, SER121I, SER121K, TYR71I, TYR71K, VAL120I, VAL120K
• I-L: ALA118I, ARG115I, ARG115L, ARG69L, GLN123I, GLN123L, GLU122L, GLU124I, GLU124L, ILE113I, ILE116I, ILE116L, LEU112I, LEU112L, LEU117I, LEU117L, LEU93I, MET109I, MET119I, MET119L, PHE108I, SER121I, SER121L, SER63I, SER92I, VAL120I, VAL120L
• J-K: ALA118J, ARG115J, ARG115K, ARG69J, ARG69K, ASP65J, ASP65K, GLN123J, GLN123K, GLU122J, GLU122K, GLU124J, GLU124K, ILE113J, ILE113K, ILE114J, ILE116J, ILE116K, ILE64J, ILE64K, LEU112J, LEU112K, LEU117J, LEU117K, LEU93J, LEU93K, MET109K, MET119J, MET119K, PHE108J, PHE108K, SER121J, SER121K, SER63J, SER63K, SER92J, SER92K, VAL120J, VAL120K
• J-L: ALA118J, ALA118L, ARG115J, ARG115L, ASN102J, ASN102L, ASN70J, ASN70L, ASN72J, ASN72L, ASN79J, ASN79L, ASP106J, ASP106L, ASP111J, ASP111L, ASP83J, ASP83L, GLN123J, GLN123L, GLU122J, GLU122L, GLU73J, HIS76L, ILE113J, ILE113L, ILE114J, ILE114L, ILE116J, ILE116L, ILE75J, ILE75L, LEU104J, LEU104L, LEU105J, LEU105L, LEU112J, LEU112L, LEU117J, LEU117L, LYS107J, LYS107L, LYS110J, LYS110L, LYS82J, LYS82L, MET109J, MET109L, MET119J, MET119L, PHE108J, PHE108L, PRO103J, PRO103L, TYR71J, TYR71L, VAL120J, VAL120L
• K-L: ALA118K, ALA118L, ARG115K, ARG115L, ASN102K, ASN102L, ASN21K, ASN97K, ASP106K, ASP106L, ASP111L, ASP65L, GLU124K, GLU124L, GLU62K, GLU98K, GLU98L, GLY101K, GLY101L, ILE100K, ILE100L, ILE113K, ILE113L, ILE114K, ILE114L, ILE116K, ILE116L, ILE64K, ILE64L, ILE90K, ILE90L, LEU104K, LEU104L, LEU105K, LEU105L, LEU112K, LEU112L, LEU117K, LEU117L, LEU93K, LEU93L, LYS107L, LYS110K, LYS110L, MET109K, MET109L, MET119K, MET119L, MET89K, MET95K, MET95L, MET96K, MET96L, PHE108K, PHE108L, PHE25K, PRO103L, PRO94K, PRO94L, SER63K, SER63L, SER92K, SER92L, THR24K, THR91K, VAL120K, VAL120L, VAL99K, VAL99L