3RIJ

epitope backbone grafting by computational design for improved presentation of linear epitopes on scaffold proteins

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 77
  • Norm. En. per Res.: -2.3957
• 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	-8.6097	-15.403	-51.6041	-75.6167	38	0	0	2166	2	20	20
A-C	0.0	0.0	-0.2165	-0.2165	3	0	0	38	0	3	1
A-D	-26.6771	-3.4526	-154.338	-184.4677	77	7	7	7450	0	18	17
B-C	0.0	-12.348	-31.1884	-43.5364	32	2	1	1720	2	10	15
B-D	0.0	0.0	-25.0062	-25.0062	29	1	0	1289	0	3	9

Interface residues

• A-B: ALA153B, ARG138A, ARG17A, ARG78B, ASP117B, ASP119B, ASP154B, GLN11A, GLN151B, GLU118B, GLU143A, GLU15A, GLY122B, GLY12A, GLY158B, GLY18A, GLY20A, HIS21A, LEU116B, LEU120B, LEU121B, LEU145B, LEU14A, LEU155B, LEU22A, LEU79B, LYS142A, LYS156B, LYS23A, LYS68B, LYS75B, PHE19A, PRO124B, PRO141B, THR140A, THR16A, TYR123B, VAL152B
• A-C: ARG8A, GLY158C, SER2A
• A-D: ALA135A, ALA135D, ALA139A, ALA139D, ALA29A, ALA29D, ALA37A, ALA37D, ALA38A, ALA38D, ALA40A, ALA40D, ALA43A, ALA43D, ALA7A, ALA7D, ARG134A, ARG134D, ARG138A, ARG138D, ARG8A, ARG8D, GLN11A, GLN11D, GLN39A, GLN39D, GLU125A, GLU125D, GLU15A, GLU26A, GLU26D, GLU36A, GLU36D, GLY20A, GLY20D, GLY42A, GLY42D, HIS21A, HIS21D, LEU136A, LEU136D, LEU14A, LEU22A, LEU22D, LEU27A, LEU27D, LEU3A, LEU3D, LYS23A, LYS23D, LYS35A, PHE137A, PHE137D, PHE19A, PRO28A, PRO28D, PRO5A, PRO5D, SER2A, SER2D, SER30A, SER30D, SER4A, SER4D, THR132A, THR132D, THR140A, THR31A, THR31D, TRP127A, TRP127D, VAL24A, VAL24D, VAL25A, VAL25D, VAL41A, VAL41D
• B-C: ALA146C, ALA150C, ALA153C, ARG17B, ASP154C, GLN11B, GLN151C, GLU118C, GLU143B, GLU15B, GLY122C, GLY12B, GLY18B, GLY20B, HIS21B, LEU116C, LEU120C, LEU121C, LEU145C, LEU14B, LEU22B, LYS142B, LYS142C, LYS23B, LYS75C, PHE19B, PRO124C, PRO141C, THR140B, THR16B, TYR123C, VAL152C
• B-D: ALA114B, ALA146B, ALA150B, ALA153B, ALA34D, ALA37D, ALA38D, ALA40D, ARG32D, ARG70D, ASP154B, GLN151B, GLN39D, GLU118B, GLU36D, GLY149B, LEU145B, LEU79B, LYS35D, LYS58B, LYS68D, PRO113B, SER30D, THR148B, THR33D, TYR115B, TYR61B, VAL152B, VAL80B