3S3R

structure of cathepsin b1 from schistosoma mansoni in complex with k11777 inhibitor

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 62
  • Norm. En. per Res.: -1.6611
• Hub Node: A(2)

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	0.0	-33.2391	-50.7553	-83.9944	55	3	0	2791	2	21	14
A-C	-21.4242	-28.0848	-53.4766	-102.9857	62	4	0	3153	4	22	14

Interface residues

• A-B: ALA89A, ARG79A, ARG84A, ASN122A, ASN223B, ASN281A, ASN299A, ASP77A, CYS141B, CYS311B, CYS85A, GLU135B, GLU142B, GLU265B, GLU280A, GLU316B, GLY118A, GLY119A, GLY138B, GLY143B, GLY144B, GLY147B, GLY244B, GLY268B, GLY269B, GLY98B, HIS270B, ILE115A, ILE145B, ILE193B, ILE275A, LEU139B, LEU146B, LEU267B, LEU287A, LYS195B, LYS237A, LYS80A, LYS81A, LYS86A, MET236A, PHE245B, PHE76A, PRO83A, SER312B, SER315B, SER75A, SER78A, THR246B, THR266B, TRP82A, TYR248B, TYR301A, VAL247B, VAL317B
• A-C: ALA271A, ALA89C, ARG79C, ARG84C, ASN122C, ASN223A, ASN226A, ASN299C, ASP309A, ASP77C, CYS141A, CYS311A, CYS85C, GLU135A, GLU142A, GLU265A, GLU280C, GLU316A, GLY118C, GLY119C, GLY138A, GLY143A, GLY144A, GLY147A, GLY244A, GLY268A, GLY269A, GLY98A, HIS270A, ILE115C, ILE145A, ILE193A, ILE275C, LEU139A, LEU146A, LEU267A, LEU287C, LYS120C, LYS195A, LYS237C, LYS80C, LYS81C, LYS86C, MET236C, PHE245A, PHE76C, PRO148A, PRO83C, SER136A, SER312A, SER315A, SER75C, SER78C, THR246A, THR266A, THR318A, THR90C, TRP101A, TRP82C, TYR248A, TYR301C, VAL247A