1NMA

n9 neuraminidase complexes with antibodies nc41 and nc10: empirical free-energy calculations capture specificity trends observed with mutant binding data

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: N-L
  • Int. Res.: 38
  • Norm. En. per Res.: -3.3125
• Hub Node: N(2)

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
N-L	-36.6016	0.0	-89.2719	-125.8735	38	8	1	3539	0	3	4
N-H	-21.8324	-11.694	-86.5242	-120.0506	48	5	2	3356	1	10	6
L-H	-6.789	0.3921	-183.705	-190.1019	77	3	4	7537	0	7	8

Interface residues

• N-L: ALA369N, ARG327N, ARG389N, ASN31L, ASN325N, ASN329N, ASN344N, ASN345N, ASP28L, ASP330N, ASP91L, GLN27L, GLN90L, GLY335N, GLY343N, ILE29L, ILE2L, ILE368N, LEU322N, LEU94L, LYS336N, PHE92L, PHE96L, PRO320N, PRO326N, PRO328N, PRO331N, PRO342N, PRO95L, SER298N, SER30L, SER370N, THR332N, THR93L, TYR32L, TYR341N, TYR50L, VAL333N
• N-H: ALA369N, ARG100H, ARG327N, ARG371N, ASN31H, ASN325N, ASN329N, ASN33H, ASN400N, ASN54H, ASP100H, ASP330N, ASP402N, ASP56H, GLU375N, GLU433N, GLY100H, GLY373N, GLY53H, GLY55H, GLY97H, ILE366N, ILE368N, ILE50H, LEU399N, LYS432N, LYS435N, PRO326N, PRO328N, SER367N, SER370N, SER372N, SER404N, SER58H, SER98H, THR30H, THR365N, THR396N, THR401N, THR57H, TRP403N, TRP47H, TYR100H, TYR32H, TYR35H, TYR52H, TYR59H, TYR99H
• L-H: ALA93H, ARG100H, ARG94H, ASN33H, ASN34L, ASN39L, ASN53L, ASN60H, ASP100H, ASP101H, ASP1L, ASP41L, ASP91L, CYS88L, GLN105H, GLN37L, GLN38L, GLN39H, GLN43H, GLN61H, GLN89L, GLN90L, GLU46H, GLU57L, GLY100H, GLY100L, GLY101L, GLY104H, GLY106H, GLY42L, GLY44H, GLY49H, GLY96H, GLY99L, HIS55L, ILE48H, ILE48L, ILE50H, LEU33L, LEU45H, LEU46L, LEU47L, LEU94L, LYS38H, LYS45L, LYS62H, PHE100H, PHE63H, PHE87L, PHE92L, PHE96L, PHE98L, PRO95L, SER56L, SER58H, SER95H, THR43L, THR85L, THR93L, THR97L, TRP103H, TRP35L, TRP36H, TRP47H, TYR100H, TYR102H, TYR32L, TYR35H, TYR36L, TYR49L, TYR50L, TYR59H, TYR91H, VAL2H, VAL37H, VAL44L, VAL89H