3LC3

benzothiophene inhibitors of factor ixa

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 16
  • Norm. En. per Res.: -1.1764
• 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	-40.6671	-0.1001	403.389	362.6218	79	22	3	8780	0	10	9
B-D	0.0	-10.7018	-8.1206	-18.8224	16	0	1	411	0	5	3
C-D	-48.306	3.6071	484.245	439.5461	79	23	3	8753	0	11	10

Interface residues

• A-B: ALA124A, ALA22A, ARG134B, ARG94B, ASN115A, ASN48A, ASN92B, ASP125A, CYS109B, CYS111B, CYS122A, CYS124B, CYS132B, CYS88B, CYS95B, CYS99B, GLN139B, GLN26A, GLN97B, GLU113B, GLU127A, GLU202A, GLU204A, GLU96B, GLY114B, GLY133B, GLY205A, GLY25A, GLY93B, ILE121A, ILE123A, ILE129A, ILE46A, LEU114A, LEU209A, LYS100B, LYS142B, LYS239A, LYS23A, LYS91B, PHE130A, PHE130B, PHE133A, PHE208A, PHE27A, PHE98B, PRO120A, PRO126B, PRO129B, PRO131B, PRO24A, PRO28A, SER110B, SER116A, SER123B, SER136B, SER138B, SER141B, SER207A, THR112B, THR119A, THR129A, THR140B, THR201A, THR206A, THR79A, TRP29A, TYR115B, TYR117A, TYR128A, TYR157A, VAL113A, VAL118A, VAL128B, VAL135B, VAL137B, VAL200A, VAL203A, VAL47A
• B-D: ALA103D, ALA118B, ALA127B, ARG116B, ASN105D, ASP104D, GLU119B, GLU125B, LEU117B, LYS100D, LYS106D, PRO126B, PRO129B, SER102D, VAL108D, VAL128B
• C-D: ALA124C, ALA22C, ARG134D, ASN115C, ASN48C, ASN92D, ASP125C, CYS109D, CYS111D, CYS122C, CYS124D, CYS132D, CYS88D, CYS95D, CYS99D, GLN139D, GLN26C, GLN97D, GLU113D, GLU127C, GLU202C, GLU204C, GLU96D, GLY114D, GLY133D, GLY205C, GLY25C, GLY93D, ILE121C, ILE123C, ILE129C, ILE46C, LEU114C, LEU209C, LEU244C, LYS100D, LYS142D, LYS239C, LYS23C, LYS91D, PHE130C, PHE130D, PHE133C, PHE208C, PHE27C, PHE98D, PRO120C, PRO126D, PRO129D, PRO131D, PRO24C, PRO28C, SER110D, SER116C, SER123D, SER136D, SER138D, SER141D, SER207C, THR112D, THR119C, THR129C, THR140D, THR201C, THR206C, THR79C, TRP29C, TYR115D, TYR117C, TYR128C, TYR157C, VAL113C, VAL118C, VAL128D, VAL135D, VAL137D, VAL200C, VAL203C, VAL47C