1O5E

dissecting and designing inhibitor selectivity determinants at the s1 site using an artificial ala190 protease (ala190 upa)

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: L-H
  • Int. Res.: 99
  • Norm. En. per Res.: 3.0188
• Hub Node: L(1)

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
L-H	-95.2399	21.2854	372.812	298.8575	99	18	4	13191	3	24	20

Interface residues

• L-H: ALA125H, ALA126H, ALA129H, ARG110L, ARG111L, ARG207H, ARG208H, ARG235H, ARG26H, ARG39L, ARG52L, ARG85L, ASP107L, ASP203H, ASP50H, CYS105L, CYS108L, CYS122H, CYS45L, GLN106L, GLN10L, GLN119H, GLN128H, GLN240H, GLN84L, GLU116H, GLU157H, GLU202H, GLU236H, GLU46L, GLU47L, GLY109L, GLY127H, GLY25H, GLY42L, GLY49H, GLY49L, HIS107H, ILE118H, ILE205H, ILE238H, ILE242H, LEU105H, LEU113L, LEU114H, LEU123H, LEU209H, LEU24H, LEU43L, LEU46H, LEU47H, LEU51L, LEU53H, LEU54L, LEU6L, LEU86L, LEU87L, LYS112L, LYS243H, MET19L, MET48L, PHE21L, PHE239H, PHE50L, PRO111H, PRO114L, PRO120H, PRO124H, PRO208H, PRO28H, PRO5L, PRO8L, SER12L, SER13L, SER204H, SER206H, SER232H, SER23H, SER246H, SER44L, SER48H, THR115H, THR137H, THR139H, THR208H, THR22H, THR83L, TRP208H, TRP237H, TRP27H, TRP28L, TRP29H, TRP51H, TYR117H, TYR7L, VAL11L, VAL121H, VAL200H, VAL9L