2G7K

structure of the light chain of botulinum neurotoxin, serotype a bound to small molecule inhibitors

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 114
  • Norm. En. per Res.: -3.0571
• 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	-71.0092	-1.4516	-276.051	-348.5118	114	23	5	11841	6	42	46

Interface residues

• A-B: ALA270A, ALA270B, ARG263A, ARG282A, ASN204A, ASN204B, ASN245A, ASN245B, ASN279A, ASN279B, ASN355A, ASN355B, ASN361A, ASN361B, ASN367A, ASN390A, ASN390B, ASN399A, ASN399B, ASP202A, ASP202B, ASP269A, ASP269B, ASP274A, ASP274B, ASP351A, ASP351B, GLN277A, GLN277B, GLN403A, GLN403B, GLU197A, GLU197B, GLU200A, GLU200B, GLU256A, GLU256B, GLU278A, GLU278B, GLU346A, GLU346B, GLY254A, GLY254B, GLY266B, GLY267A, GLY267B, HIS268A, HIS268B, ILE273A, ILE273B, ILE360A, ILE360B, LEU199A, LEU199B, LEU206A, LEU206B, LEU207A, LEU207B, LEU255A, LEU255B, LEU262A, LEU262B, LEU276A, LEU276B, LEU366A, LEU366B, LYS243A, LYS243B, LYS271A, LYS271B, LYS358A, LYS358B, LYS363A, LYS363B, PHE195A, PHE195B, PHE242A, PHE242B, PHE259A, PHE259B, PHE272A, PHE272B, PHE353A, PHE353B, PHE356A, PHE356B, PHE357A, PHE357B, PHE368B, PHE400A, PHE400B, PRO205A, PRO205B, SER198A, SER198B, SER253A, SER275A, SER275B, THR203A, THR203B, THR246A, THR246B, THR364A, THR364B, TYR365B, VAL201A, VAL201B, VAL241B, VAL244A, VAL244B, VAL354A, VAL354B, VAL359A, VAL359B