3N3G

4-(3-trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin s inhibitors: n3, not n1 is critically important

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 83
  • Norm. En. per Res.: -2.4825
• 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	-11.3912	-27.3242	-167.33	-206.0453	83	13	1	7237	0	19	18

Interface residues

• A-B: ALA209A, ALA209B, ALA74A, ALA74B, ARG120A, ARG120B, ARG141B, ASN161A, ASN161B, ASN204A, ASN204B, ASN63A, ASN63B, ASP122B, ASP80A, ASP80B, CYS158B, GLN160A, GLN160B, GLN76A, GLN76B, GLU115A, GLU115B, GLU59A, GLU59B, GLY119A, GLY119B, GLY203A, GLY203B, GLY207A, GLY207B, GLY62A, GLY62B, GLY69A, GLY69B, ILE79A, ILE79B, LEU116A, LEU116B, LYS112A, LYS112B, LYS60A, LYS60B, LYS64A, LYS64B, PHE211A, PHE211B, PHE70A, PHE70B, PHE75A, PHE75B, PRO117A, PRO117B, PRO212A, PRO212B, SER111B, SER210A, SER210B, SER213B, SER57A, SER57B, THR114A, THR114B, THR159A, THR159B, THR58A, THR58B, THR72A, THR72B, THR73A, THR73B, TYR113A, TYR113B, TYR118A, TYR118B, TYR61A, TYR61B, TYR77A, TYR77B, VAL123A, VAL123B, VAL162A, VAL162B