2VR4

transition-state mimicry in mannoside hydrolysis: characterisation of twenty six inhibitors and insight into binding from linear free energy relationships and 3-d structure

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 134
  • Norm. En. per Res.: -1.1065
• 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	-20.8114	-31.7838	-95.6743	-148.2695	134	9	0	5584	2	62	45

Interface residues

• A-B: ALA53A, ARG104A, ARG104B, ARG296B, ARG319A, ARG327B, ARG376A, ARG836B, ARG845A, ARG845B, ASN265A, ASN265B, ASN293A, ASN371A, ASN71B, ASP219A, ASP29A, ASP318A, ASP37A, ASP763A, ASP763B, ASP797A, ASP797B, GLN101B, GLN61A, GLN61B, GLN792A, GLN792B, GLN795A, GLN795B, GLN820B, GLU100A, GLU100B, GLU32A, GLU32B, GLU375A, GLU411B, GLU67B, GLU703B, GLU801A, GLU801B, GLU850B, GLU99B, GLY266A, GLY266B, GLY303B, GLY39A, GLY57A, GLY766A, GLY766B, GLY798A, GLY798B, GLY849A, GLY849B, HIS66B, HIS767A, HIS767B, ILE64B, ILE840B, ILE846A, ILE846B, ILE96A, LEU264A, LEU264B, LEU307B, LEU35A, LEU36A, LEU802B, LEU819B, LYS722B, LYS762B, LYS764A, LYS794A, LYS794B, LYS799A, LYS799B, LYS838A, LYS838B, LYS847A, LYS847B, LYS848A, LYS848B, MET34B, MET793A, MET793B, PRO212A, PRO294A, PRO305B, PRO370A, PRO52A, PRO52B, PRO56A, PRO844A, PRO844B, SER263A, SER31A, SER65B, SER765A, SER765B, SER843A, SER843B, SER98B, THR267A, THR267B, THR268A, THR268B, THR292A, THR304B, THR306A, THR306B, THR30A, THR373A, THR373B, THR374A, THR379A, THR38A, THR38B, THR54A, THR54B, THR796A, THR796B, THR803A, THR803B, TRP40A, TYR308A, TYR308B, TYR662A, TYR662B, VAL269A, VAL291A, VAL295A, VAL295B, VAL372A, VAL55A