2ZEC

potent, nonpeptide inhibitors of human mast cell tryptase

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 94
  • Norm. En. per Res.: -4.0492
• 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-C	-93.0699	4.5478	-292.103	-380.6251	94	18	13	10630	0	14	4
A-D	-13.7596	0.0	-132.075	-145.8346	50	2	1	4573	0	4	4
B-C	-12.2904	0.0	-125.329	-137.6194	49	4	1	4578	0	4	4
B-D	-85.2412	5.4687	-299.885	-379.6574	98	14	13	10780	0	14	4

Interface residues

• A-C: ALA101A, ALA101C, ALA105A, ALA105C, ALA108A, ALA108C, ALA181A, ALA181C, ALA58A, ALA58C, ARG188A, ARG188C, ARG191A, ARG191C, ARG238A, ARG238C, ARG91C, ASP185A, ASP185C, ASP186A, ASP186C, ASP64A, ASP64C, ASP67A, ASP67C, GLN102A, GLN102C, GLN97A, GLN97C, GLU231A, GLU231C, GLY104A, GLY104C, GLY180A, GLY180C, GLY184A, GLY184C, GLY230A, GLY230C, GLY62A, GLY62C, HIS178A, HIS178C, HIS95A, HIS95C, ILE103A, ILE103C, ILE189A, ILE189C, ILE241A, ILE241C, ILE92A, ILE92C, ILE93A, ILE93C, LEU110C, LEU179A, LEU179C, LEU68A, LEU68C, LEU71C, LYS66A, LYS66C, MET194A, MET194C, PHE98A, PHE98C, PRO63A, PRO63C, PRO96A, PRO96C, THR100A, THR100C, THR183A, THR183C, TRP229A, TRP229C, TRP251A, TYR177A, TYR177C, TYR182A, TYR182C, TYR99A, TYR99C, VAL187A, VAL187C, VAL190A, VAL190C, VAL61A, VAL61C, VAL65A, VAL65C, VAL94A, VAL94C
• A-D: ARG153A, ARG153D, ARG24A, ARG24D, ARG34A, ARG34D, ASP84A, ASP84D, GLN78A, GLN78D, GLN83A, GLN83D, GLU152A, GLU152D, GLU77A, GLU77D, GLY37A, GLY37D, HIS42A, HIS42D, HIS79A, HIS79D, LEU154A, LEU154D, LEU80A, LEU80D, MET41A, MET41D, PHE158A, PHE158D, PRO155A, PRO155D, PRO156A, PRO156D, PRO157A, PRO157D, PRO159A, PRO159D, PRO38A, PRO38D, TRP40A, TRP40D, TYR39A, TYR39D, TYR81A, TYR81D, TYR82A, TYR82D, VAL148A, VAL148D
• B-C: ARG153B, ARG153C, ARG24B, ARG24C, ARG34B, ARG34C, ASP84B, ASP84C, GLN78B, GLN78C, GLN83B, GLN83C, GLU152B, GLU152C, GLU77B, GLY37B, GLY37C, HIS42B, HIS42C, HIS79B, HIS79C, LEU154B, LEU154C, LEU80B, LEU80C, MET41B, MET41C, PHE158B, PHE158C, PRO155B, PRO155C, PRO156B, PRO156C, PRO157B, PRO157C, PRO159B, PRO159C, PRO38B, PRO38C, TRP40B, TRP40C, TYR39B, TYR39C, TYR81B, TYR81C, TYR82B, TYR82C, VAL148B, VAL148C
• B-D: ALA101B, ALA101D, ALA105B, ALA105D, ALA108B, ALA181B, ALA181D, ALA58B, ALA58D, ARG188B, ARG188D, ARG191B, ARG191D, ARG238B, ARG238D, ARG91B, ARG91D, ASP185B, ASP185D, ASP186B, ASP186D, ASP64B, ASP64D, ASP67B, ASP67D, CYS60B, GLN102B, GLN102D, GLN97B, GLN97D, GLU231B, GLU231D, GLY104B, GLY104D, GLY180B, GLY180D, GLY184B, GLY184D, GLY230B, GLY230D, GLY62B, GLY62D, HIS178B, HIS178D, HIS95B, HIS95D, ILE103B, ILE103D, ILE189B, ILE189D, ILE241B, ILE241D, ILE92B, ILE92D, ILE93B, ILE93D, LEU110B, LEU110D, LEU179B, LEU179D, LEU68B, LEU68D, LEU71B, LEU71D, LYS66B, LYS66D, MET194B, MET194D, PHE98B, PHE98D, PRO63B, PRO63D, PRO96B, PRO96D, THR100B, THR100D, THR183B, THR183D, TRP229B, TRP229D, TRP251B, TRP251D, TYR177B, TYR177D, TYR182B, TYR182D, TYR99B, TYR99D, VAL187B, VAL187D, VAL190B, VAL190D, VAL61B, VAL61D, VAL65B, VAL65D, VAL94B, VAL94D