3NPX

optimization of the in silico designed kemp eliminase ke70 by computational design and directed evolution

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 80
  • Norm. En. per Res.: -2.4998
• Hub Node: A(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
A-B	-37.219	-16.7313	-146.034	-199.9843	80	3	10	6181	2	36	21

Interface residues

• A-B: ALA57A, ALA57B, ALA87A, ALA87B, ALA89A, ALA89B, ALA93A, ALA93B, ALA94A, ALA94B, ALA96A, ALA96B, ALA99A, ALA99B, ARG52A, ARG52B, ARG58A, ARG58B, ARG92A, ARG92B, ASN76A, ASN76B, ASN81A, ASN81B, ASP25B, ASP27A, ASP27B, ASP82A, ASP82B, ASP83A, ASP83B, ASP85A, ASP85B, GLU28A, GLU28B, GLU63A, GLU63B, GLU90A, GLU90B, GLY98A, GLY98B, HIS79A, HIS79B, ILE54A, ILE54B, ILE56A, ILE56B, ILE84A, ILE84B, ILE86A, ILE86B, ILE95A, ILE95B, LEU88A, LEU88B, LYS59A, LYS59B, LYS62A, LYS62B, PHE53A, PHE53B, PRO51A, PRO51B, PRO55A, PRO55B, PRO78A, PRO78B, SER74A, SER74B, THR60A, THR60B, THR73B, THR75A, THR75B, THR91A, THR91B, TYR50A, TYR50B, TYR97A, TYR97B