2IFW

crystal structure of scytalido-glutamic peptidase with a transition state analog inhibitor

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 56
  • Norm. En. per Res.: -4.9081
• Hub Node: A(3)

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	-5.7368	71.4724	-165.095	-99.3594	100	18	1	7126	0	0	25
A-C	-63.546	-46.2619	-165.044	-274.8518	56	11	4	5532	4	13	0
A-D	0.0	0.0	-6.8114	-6.8114	10	0	1	513	0	1	0
B-C	0.0	0.0	-10.1648	-10.1648	11	0	1	617	0	1	0
B-D	-60.8507	-44.3748	-160.935	-266.1606	55	10	5	5515	4	13	0

Interface residues

• A-B: ALA179A, ALA179B, ASN130A, ASN130B, ASN142A, ASN142B, ASN144A, ASN144B, ASN187A, ASN187B, ASN188A, ASN188B, ASN5A, ASN5B, ASP147A, ASP147B, ASP178A, ASP178B, ASP190A, ASP190B, ASP45A, ASP45B, CYS127A, CYS141A, CYS141B, CYS148A, CYS148B, CYS194A, CYS194B, CYS47A, CYS47B, GLN180A, GLN180B, GLN183A, GLN183B, GLN189A, GLN189B, GLN48A, GLN48B, GLU136A, GLU139A, GLU139B, GLU140A, GLU140B, GLU149A, GLU149B, GLU3A, GLU3B, GLU69A, GLU69B, GLY13A, GLY13B, GLY145A, GLY145B, GLY44A, GLY44B, GLY7A, GLY7B, GLY8A, GLY8B, ILE10A, ILE10B, ILE12A, ILE12B, ILE181A, ILE181B, ILE185A, ILE185B, ILE186A, ILE186B, PHE150A, PHE150B, PRO72A, PRO72B, SER146A, SER146B, SER4A, SER4B, THR129A, THR129B, THR182A, THR182B, THR192A, THR192B, THR1A, THR1B, THR46A, THR46B, THR49A, THR49B, TRP6A, TRP6B, TYR71A, TYR71B, VAL184A, VAL184B, VAL2A, VAL2B, VAL74A, VAL74B
• A-C: ALA35A, ALA50A, ALA66A, ASN130A, ASN142A, ASN144A, ASN5A, ASP137A, ASP43A, ASP45A, ASP57A, ASP65A, ASP76A, ASP77A, CYS141A, CYS148A, CYS47A, GLN48A, GLN53A, GLU136A, GLU139A, GLU140A, GLU149A, GLU69A, GLU73A, GLY145A, GLY44A, ILE134A, ILE51A, LEU506C, LYS503C, PHE138A, PHE150A, PHE502C, PHE504C, PHE56A, PHE78A, PRO72A, SER123A, SER143A, SER146A, SER75A, THR37A, THR46A, THR49A, TRP39A, TRP58A, TRP67A, TRP6A, TRP70A, TYR59A, TYR64A, TYR68A, TYR71A, VAL151A, VAL74A
• A-D: ASN188A, ASP190A, GLN183A, GLN189A, GLU3A, ILE185A, LEU506D, PHE504D, SER4A, THR182A
• B-C: ASN188B, ASP190B, GLN183B, GLN189B, GLU3B, ILE185B, LEU506C, LYS503C, PHE502C, PHE504C, SER4B
• B-D: ALA35B, ALA50B, ALA66B, ASN130B, ASN142B, ASN144B, ASN5B, ASP137B, ASP43B, ASP45B, ASP57B, ASP65B, ASP76B, ASP77B, CYS141B, CYS148B, CYS47B, GLN48B, GLN53B, GLU136B, GLU139B, GLU140B, GLU149B, GLU69B, GLU73B, GLY145B, GLY36B, GLY44B, ILE51B, LEU506D, LYS503D, PHE138B, PHE150B, PHE502D, PHE504D, PHE56B, PHE78B, PRO72B, SER143B, SER146B, SER75B, THR37B, THR46B, THR49B, TRP39B, TRP58B, TRP67B, TRP6B, TRP70B, TYR59B, TYR64B, TYR68B, TYR71B, VAL151B, VAL74B