2ZEB

potent, nonpeptide inhibitors of human mast cell tryptase

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 97
  • Norm. En. per Res.: -3.8077
• 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	-72.4782	4.1281	-300.994	-369.3442	97	12	13	10740	2	14	4
A-D	0.0	0.0	-111.53	-111.53	48	1	1	4094	0	4	4
B-C	-11.071	0.0	-127.746	-138.817	49	5	1	4710	0	4	4
B-D	-78.3115	7.3558	-298.435	-369.3907	98	13	13	10726	0	14	4

Interface residues

• A-C: ALA166A, ALA166C, ALA43A, ALA43C, ALA86A, ALA86C, ALA90A, ALA90C, ALA93C, ARG173A, ARG173C, ARG176A, ARG176C, ARG223A, ARG223C, ARG76A, ARG76C, ASP170A, ASP170C, ASP171A, ASP171C, ASP49A, ASP49C, ASP52A, ASP52C, GLN220C, GLN82A, GLN82C, GLN87A, GLN87C, GLU216A, GLU216C, GLY165A, GLY165C, GLY169A, GLY169C, GLY215A, GLY215C, GLY47A, GLY47C, GLY89A, GLY89C, HIS163A, HIS163C, HIS44A, HIS80A, HIS80C, ILE174A, ILE174C, ILE226A, ILE226C, ILE77A, ILE77C, ILE78A, ILE78C, ILE88A, ILE88C, LEU164A, LEU164C, LEU53A, LEU53C, LEU56A, LEU56C, LEU95A, LYS51A, LYS51C, MET179A, MET179C, PHE83A, PHE83C, PRO48A, PRO48C, PRO81A, PRO81C, THR168A, THR168C, THR85A, THR85C, TRP214A, TRP214C, TRP236A, TYR162A, TYR162C, TYR167A, TYR167C, TYR84A, TYR84C, VAL172A, VAL172C, VAL175A, VAL175C, VAL46A, VAL46C, VAL50A, VAL50C, VAL79A, VAL79C
• A-D: ARG138A, ARG138D, ARG19A, ARG19D, ARG9A, ARG9D, ASP69A, ASP69D, GLN63A, GLN68A, GLN68D, GLU137A, GLU137D, GLU62A, GLU62D, GLY22A, HIS27A, HIS27D, HIS64A, HIS64D, LEU139A, LEU139D, LEU65A, LEU65D, MET26A, MET26D, PHE143A, PHE143D, PRO140A, PRO140D, PRO141A, PRO141D, PRO142A, PRO142D, PRO144A, PRO144D, PRO23A, PRO23D, TRP25A, TRP25D, TYR24A, TYR24D, TYR66A, TYR66D, TYR67A, TYR67D, VAL133A, VAL133D
• B-C: ARG138B, ARG138C, ARG19B, ARG19C, ARG9B, ARG9C, ASP69B, ASP69C, GLN63B, GLN63C, GLN68B, GLN68C, GLU137B, GLU137C, GLU62C, GLU6B, GLY22C, HIS27B, HIS27C, HIS64B, HIS64C, LEU139B, LEU139C, LEU65B, LEU65C, MET26B, MET26C, PHE143B, PHE143C, PRO140B, PRO140C, PRO141B, PRO141C, PRO142B, PRO142C, PRO144B, PRO144C, PRO23B, PRO23C, TRP25B, TRP25C, TYR24B, TYR24C, TYR66B, TYR66C, TYR67B, TYR67C, VAL133B, VAL133C
• B-D: ALA166B, ALA166D, ALA43B, ALA43D, ALA86B, ALA86D, ALA90B, ALA90D, ALA93B, ALA93D, ARG173B, ARG173D, ARG176B, ARG176D, ARG223B, ARG223D, ARG76B, ASP170B, ASP170D, ASP171B, ASP171D, ASP49B, ASP49D, ASP52B, ASP52D, CYS45B, GLN220B, GLN82B, GLN82D, GLN87B, GLN87D, GLU216B, GLU216D, GLY165B, GLY165D, GLY169B, GLY169D, GLY215B, GLY215D, GLY47B, GLY47D, GLY89B, GLY89D, HIS163B, HIS163D, HIS80B, HIS80D, ILE174B, ILE174D, ILE226B, ILE226D, ILE77B, ILE77D, ILE78B, ILE78D, ILE88B, ILE88D, LEU164B, LEU164D, LEU53B, LEU53D, LEU56B, LEU56D, LEU95B, LYS51B, LYS51D, MET179B, MET179D, PHE83B, PHE83D, PRO48B, PRO48D, PRO81B, PRO81D, THR168B, THR168D, THR85B, THR85D, TRP214B, TRP214D, TRP236B, TRP236D, TYR162B, TYR162D, TYR167B, TYR167D, TYR84B, TYR84D, VAL172B, VAL172D, VAL175B, VAL175D, VAL46B, VAL46D, VAL50B, VAL50D, VAL79B, VAL79D