2PVX

nmr and x-ray analysis of structural additivity in metal binding site-swapped hybrids of rubredoxin

• Total interactions analyzed: 28
• Total true interactions: 17
• Strongest Interaction:
  • Chains: A-F
  • Int. Res.: 37
  • Norm. En. per Res.: -3.1177
• Hub Node: A(6)

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	0.0	-0.8281	-0.8281	10	0	0	153	0	2	5
A-C	-6.1895	52.5607	-15.3687	31.0025	18	0	0	796	1	20	20
A-D	0.0	4.2642	-0.0041	4.2601	2	0	0	3	0	4	9
A-F	-19.9832	-5.1672	-90.2055	-115.3559	37	2	3	3921	0	7	13
A-G	0.0	0.0	-26.4639	-26.4639	25	0	4	1533	0	0	0
A-H	-6.2355	27.2277	-88.9974	-68.0051	46	2	1	3882	0	16	19
B-D	0.0	-12.9832	-6.0959	-19.0791	18	0	0	689	0	19	21
B-E	0.0	26.9506	-77.7675	-50.8169	44	0	1	3469	0	15	18
B-F	0.0	0.0	-37.2264	-37.2264	27	0	4	1887	0	0	0
B-G	-10.3723	0.0	-92.8478	-103.2201	40	2	3	4057	0	8	15
C-D	0.0	0.0	-0.8751	-0.8751	10	0	0	168	0	2	5
C-F	0.0	0.0	-0.0074	-0.0074	2	0	0	3	0	0	2
D-G	0.0	0.0	-0.0323	-0.0323	3	0	0	25	0	0	1
E-F	0.0	40.0572	-6.5832	33.474	11	0	0	265	0	5	10
E-G	-10.7228	18.8342	-20.193	-12.0815	21	1	0	1232	0	20	16
F-H	-27.7718	24.2088	-18.6186	-22.1816	21	2	0	1155	0	20	16
G-H	0.0	5.0747	-3.3575	1.7172	11	0	0	244	0	5	10

Interface residues

• A-B: ASP147B, ASP47A, GLN148B, GLN48A, GLU150B, GLU50A, THR107B, THR7A, VAL108B, VAL8A
• A-C: ASP254C, GLU231C, GLU232C, GLU253C, GLU31A, GLU32A, GLU53A, LEU252C, LEU52A, LYS202C, LYS229C, LYS251C, LYS29A, LYS2A, LYS51A, MET1A, TRP204C, TRP4A
• A-D: ASP335D, ASP35A
• A-F: ASP14A, CYS506F, CYS509F, CYS542F, CYS6A, CYS9A, GLN48A, GLN548F, GLU50A, GLU53A, GLU550F, GLU553F, GLY10A, GLY510F, ILE12A, ILE512F, LEU52A, LEU541F, LEU552F, LYS2A, LYS3A, LYS503F, LYS51A, LYS551F, PHE49A, PHE549F, THR507F, THR7A, TRP4A, TRP504F, TYR11A, TYR511F, TYR513F, VAL505F, VAL508F, VAL5A, VAL8A
• A-G: ASP47A, ASP647G, CYS39A, CYS42A, CYS606G, CYS609G, CYS639G, CYS642G, CYS6A, CYS9A, GLN48A, GLN648G, GLY43A, GLY45A, GLY643G, GLY645G, LEU641G, THR607G, THR7A, VAL38A, VAL44A, VAL608G, VAL638G, VAL644G, VAL8A
• A-H: ALA17A, ASN22A, ASP14A, ASP19A, ASP21A, ASP735H, ASP747H, ASP754H, CYS39A, CYS42A, CYS6A, CYS9A, GLN748H, GLU715H, GLU731H, GLU732H, GLU750H, GLY10A, GLY18A, GLY43A, GLY727H, GLY745H, ILE12A, ILE24A, LEU41A, LEU733H, LYS3A, LYS702H, LYS729H, LYS746H, LYS751H, MET701H, PHE730H, PHE749H, PRO20A, PRO26A, PRO40A, THR728H, TRP37A, TRP704H, TRP737H, TYR11A, TYR13A, VAL38A, VAL44A, VAL8A
• B-D: ASP154B, ASP354D, GLU131B, GLU132B, GLU153B, GLU331D, GLU332D, GLU353D, LEU152B, LEU352D, LYS102B, LYS129B, LYS151B, LYS302D, LYS329D, LYS351D, MET301D, TRP104B
• B-E: ALA117B, ASN122B, ASP114B, ASP119B, ASP121B, ASP435E, ASP447E, ASP454E, CYS109B, CYS139B, CYS142B, GLN448E, GLU415E, GLU431E, GLU432E, GLU450E, GLY110B, GLY118B, GLY143B, GLY445E, ILE112B, LEU141B, LEU433E, LYS103B, LYS402E, LYS429E, LYS446E, LYS451E, PHE430E, PHE449E, PRO120B, PRO126B, PRO140B, PRO434E, THR407E, THR428E, TRP137B, TRP404E, TRP437E, TYR111B, TYR113B, VAL108B, VAL138B, VAL144B
• B-F: ASP147B, ASP547F, CYS106B, CYS109B, CYS139B, CYS142B, CYS506F, CYS509F, CYS539F, CYS542F, GLN148B, GLN548F, GLY143B, GLY145B, GLY543F, GLY545F, LEU541F, LYS146B, PHE149B, THR107B, THR507F, VAL108B, VAL138B, VAL144B, VAL508F, VAL538F, VAL544F
• B-G: ASP114B, ASP154B, ASP614G, CYS106B, CYS109B, CYS606G, CYS609G, CYS639G, CYS642G, GLN148B, GLN648G, GLU150B, GLU153B, GLU650G, GLU653G, GLY110B, GLY610G, ILE112B, ILE612G, LEU152B, LEU641G, LEU652G, LYS103B, LYS151B, LYS603G, LYS651G, PHE149B, PHE649G, PRO640G, THR107B, THR607G, TRP104B, TRP604G, TYR111B, TYR611G, TYR613G, VAL105B, VAL108B, VAL605G, VAL608G
• C-D: ASP247C, ASP347D, GLN248C, GLN348D, GLU250C, GLU350D, THR207C, THR307D, VAL208C, VAL308D
• C-F: ASP235C, LEU541F
• D-G: GLU331D, GLU332D, LEU641G
• E-F: ASP435E, ASP436E, ASP447E, ASP536F, ASP547F, GLN448E, GLN548F, GLY445E, GLY545F, VAL444E, VAL544F
• E-G: ASP454E, ASP654G, GLU450E, GLU453E, GLU650G, GLU653G, LEU452E, LEU652G, LYS403E, LYS451E, LYS602G, LYS603G, LYS651G, PHE449E, PHE649G, THR407E, THR607G, TRP404E, TRP604G, VAL405E, VAL605G
• F-H: ASP554F, ASP754H, GLU550F, GLU553F, GLU750H, GLU753H, LEU552F, LEU752H, LYS503F, LYS551F, LYS702H, LYS703H, LYS751H, PHE549F, PHE749H, THR507F, THR707H, TRP504F, TRP704H, VAL505F, VAL705H
• G-H: ASP636G, ASP647G, ASP735H, ASP736H, ASP747H, GLN648G, GLN748H, GLY645G, GLY745H, VAL644G, VAL744H