2AEN

crystal structure of the rotavirus strain ds-1 vp8* core

• Total interactions analyzed: 28
• Total true interactions: 12
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 50
  • Norm. En. per Res.: -3.7459
• Hub Node: A(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	0.0	0.0	-2.2406	-2.2406	3	0	0	80	0	0	0
A-C	0.0	0.0	-0.6782	-0.6782	8	0	0	102	0	2	1
A-D	-18.7735	-11.338	-83.077	-113.1885	54	1	0	3402	3	15	16
A-H	0.0	0.0	-1.2816	-1.2816	6	0	0	64	0	0	0
B-D	0.0	14.496	-54.2316	-39.7356	41	2	0	2296	1	20	19
C-D	-45.861	14.2292	-124.701	-156.3328	54	4	5	4653	0	10	7
C-H	-5.618	0.0	-18.9859	-24.6039	19	3	0	545	0	4	3
D-G	-28.6216	0.0	-108.379	-137.0006	44	4	0	3860	0	5	5
D-H	-40.3984	2.5577	-119.598	-157.4387	48	6	0	4246	0	4	5
E-F	-57.2891	3.9022	-133.909	-187.2959	50	7	6	5158	0	10	6
E-G	0.0	0.0	-0.0041	-0.0041	2	0	0	2	0	0	0
E-H	-11.902	-11.7991	-82.4595	-106.1606	52	1	0	3403	3	15	16

Interface residues

• A-B: ASN87A, HIS1B, THR88A
• A-C: ARG154C, ARG182A, ASN221A, ASN99C, ASP100C, GLY145C, SER146C, TRP102C
• A-D: ALA183D, ARG155D, ARG172A, ARG172D, ARG209A, ARG209D, ASN189A, ASN189D, ASN216A, ASN216D, ASN220D, ASP186A, ASP186D, ASP79A, ASP79D, GLN211A, GLN211D, GLU212A, GLU212D, GLU217A, GLY170A, GLY170D, GLY171A, GLY171D, HIS177D, LEU167A, LEU193A, LEU193D, LYS214A, LYS214D, PHE176A, PHE176D, SER187A, SER187D, SER188A, SER188D, SER210A, SER210D, SER213A, SER213D, THR175A, THR184A, THR184D, THR185A, THR185D, THR190A, THR190D, TRP174A, TRP174D, TRP81A, TRP81D, TYR169A, TYR169D, VAL173A
• A-H: HIS1H, LYS75A, PHE74A, SER197A, THR72A, THR73A
• B-D: ALA183B, ALA183D, ARG182B, ARG182D, ASN132B, ASN132D, ASN133B, ASN133D, ASP135B, ASP135D, GLU131B, GLU131D, GLU179B, GLU179D, GLY178B, GLY178D, HIS111B, HIS111D, HIS177B, HIS177D, LEU157D, LYS136B, LYS136D, LYS138B, LYS138D, PRO110B, PRO110D, PRO181B, PRO181D, SER113B, SER113D, SER134B, SER134D, THR156B, THR156D, THR158B, THR158D, THR180B, THR180D, VAL112B, VAL112D
• C-D: ALA107C, ARG117C, ARG154C, ARG155C, ASN116C, ASN129C, ASN132C, ASN133C, ASN153C, ASP150C, ASP66D, GLN114C, GLN118C, GLN127C, GLN148C, GLN211D, GLU131C, GLU141C, GLU62D, GLY149C, GLY67D, ILE106C, ILE206D, ILE207D, LEU121C, LEU223D, LEU65D, LYS126C, LYS138C, LYS214D, MET142C, PHE128C, PHE139C, PHE140C, PHE151C, PRO208D, PRO63D, PRO68D, SER134C, SER146C, SER152C, SER210D, THR115C, THR156C, THR60D, TYR119C, TYR218D, TYR69D, TYR80D, VAL108C, VAL112C, VAL130C, VAL61D, VAL64D
• C-H: ASN125H, ASN98C, ASN98H, GLN148C, GLN148H, GLU124C, GLU124H, GLY123C, GLY123H, ILE120C, ILE120H, LEU121C, LEU121H, LYS126H, LYS144H, PHE122C, PHE122H, SER147C, SER147H
• D-G: ARG117D, ASN116D, ASN125D, ASN195G, ASN78G, ASN87D, ASN89D, ASN98G, ASP66G, GLN118D, GLN127D, GLN70G, GLU124D, GLU203G, GLY123D, GLY67G, GLY90D, HIS201D, ILE120D, ILE198G, ILE199G, ILE200G, ILE206G, LEU121D, LEU82G, LYS126D, LYS75G, PHE128D, PHE204G, PHE74G, PRO68G, PRO71G, PRO76G, PRO77G, SER197G, THR115D, THR72G, THR73G, THR88D, TYR119D, TYR69G, TYR80G, VAL130D, VAL91D
• D-H: ALA107H, ARG117H, ASN116H, ASN125H, ASN194D, ASN195D, ASN78D, ASN87H, ASN89H, ASP66D, GLN118H, GLN127H, GLN70D, GLU109H, GLU124H, GLU203D, GLY123H, GLY67D, GLY90H, ILE120H, ILE198D, ILE199D, ILE200D, ILE206D, ILE207D, LEU121H, LEU82D, LYS126H, LYS75D, PHE128H, PHE204D, PHE74D, PRO68D, PRO71D, PRO76D, PRO77D, SER197D, THR115H, THR72D, THR73D, THR88H, TRP137H, TYR119H, TYR69D, TYR80D, VAL112H, VAL130H, VAL91H
• E-F: ALA107E, ARG117E, ARG154E, ARG155E, ASN116E, ASN129E, ASN132E, ASN133E, ASN153E, ASP150E, ASP66F, GLN114E, GLN118E, GLN127E, GLN211F, GLU131E, GLU141E, GLU62F, GLY67F, ILE106E, ILE207F, LEU121E, LEU223F, LEU65F, LYS126E, LYS138E, LYS214F, MET142E, PHE128E, PHE139E, PHE140E, PHE143E, PHE151E, PRO208F, PRO63F, PRO68F, SER134E, SER152E, THR115E, THR156E, THR60F, TYR119E, TYR205F, TYR218F, TYR80F, VAL108E, VAL112E, VAL130E, VAL61F, VAL64F
• E-G: HIS1E, VAL64G
• E-H: ALA183E, ARG155E, ARG172E, ARG172H, ARG209E, ARG209H, ASN189E, ASN189H, ASN216E, ASN216H, ASN220E, ASP186E, ASP186H, ASP79E, ASP79H, GLN211E, GLN211H, GLU212E, GLU212H, GLY170E, GLY170H, GLY171E, GLY171H, HIS177E, LEU167H, LEU193E, LYS214E, LYS214H, PHE176E, PHE176H, SER187E, SER187H, SER188E, SER188H, SER210E, SER210H, SER213E, SER213H, THR175H, THR184E, THR184H, THR185E, THR185H, THR190E, THR190H, TRP174E, TRP174H, TRP81E, TRP81H, TYR169E, TYR169H, VAL173H