1QS8

crystal structure of the p. vivax aspartic proteinase plasmepsin complexed with the inhibitor pepstatin a

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 50
  • Norm. En. per Res.: -2.5021
• 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	-14.2545	2.7223	-88.4105	-99.9427	81	8	0	4647	3	41	42
A-C	-26.6789	0.0	-78.2975	-104.9764	49	4	7	3256	0	0	0
A-D	0.0	0.0	-0.0323	-0.0323	2	0	0	7	0	0	0
B-C	0.0	0.0	-0.031	-0.031	3	0	0	10	0	0	0
B-D	-40.4419	0.0	-84.6652	-125.1071	50	9	7	3478	0	0	0

Interface residues

• A-B: ALA209B, ALA262B, ASN188A, ASN188B, ASN210A, ASN210B, ASN297B, ASN39B, ASP130A, ASP130B, ASP190A, ASP190B, ASP196A, ASP196B, ASP293B, ASP295A, ASP295B, ASP69A, ASP69B, ASP74A, ASP74B, GLN194A, GLN194B, GLU318A, GLU318B, GLY134A, GLY134B, GLY70A, GLY84A, HIS189A, HIS189B, ILE103B, ILE133A, ILE133B, ILE136B, ILE195B, ILE212B, ILE294A, ILE294B, ILE75A, ILE75B, LEU131A, LEU131B, LEU187A, LEU187B, LEU191A, LEU191B, LEU197B, LYS101A, LYS101B, LYS129A, LYS129B, LYS186A, LYS186B, LYS208A, LYS208B, LYS68A, LYS72A, LYS72B, LYS83A, PHE85A, PHE86A, PHE86B, SER132A, SER132B, SER135A, SER135B, SER296A, SER296B, THR298B, THR71A, THR71B, THR76A, THR81A, TRP128A, TYR192A, TYR192B, VAL211B, VAL73A, VAL73B, VAL82A
• A-C: ALA38A, ALA405C, ASN39A, ASP214A, ASP303A, ASP34A, GLY125A, GLY216A, GLY302A, GLY36A, GLY78A, GLY80A, ILE114A, ILE123A, ILE133A, ILE14A, ILE212A, ILE220A, ILE294A, ILE300A, ILE32A, ILE75A, LEU111A, LEU131A, LEU290A, MET15A, PHE120A, PHE244A, PRO243A, PRO291A, SER117A, SER132A, SER215A, SER37A, SER79A, THR217A, THR218A, THR219A, THR221A, THR35A, THR76A, THR81A, TYR115A, TYR192A, TYR77A, VAL118A, VAL292A, VAL402C, VAL403C
• A-D: ALA415D, SER135A
• B-C: ALA405C, ASP130B, HIS189B
• B-D: ALA38B, ALA415D, ASN39B, ASP214B, ASP303B, ASP34B, GLU119B, GLY125B, GLY216B, GLY302B, GLY36B, GLY78B, GLY80B, ILE114B, ILE123B, ILE133B, ILE14B, ILE212B, ILE220B, ILE294B, ILE300B, ILE32B, ILE75B, LEU111B, LEU131B, LEU191B, LEU290B, MET15B, PHE120B, PHE16B, PRO243B, PRO291B, SER117B, SER132B, SER215B, SER37B, SER79B, THR217B, THR218B, THR219B, THR221B, THR35B, THR76B, TYR115B, TYR192B, TYR77B, VAL118B, VAL292B, VAL412D, VAL413D