3FNU

crystal structure of kni-10006 bound histo-aspartic protease (hap) from plasmodium falciparum

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 133
  • Norm. En. per Res.: -2.4146
• 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-B	-13.4391	-30.7271	-276.976	-321.1422	133	14	8	12467	0	21	9
A-D	-8.5406	-12.5867	-2.3055	-23.4327	14	1	0	271	1	9	13
B-C	-12.0122	-31.2253	-41.5775	-84.815	39	3	0	2004	2	22	23
B-D	0.0	-1.7141	-35.8812	-37.5953	47	4	0	2074	0	24	24
C-D	-6.4375	-35.5108	-263.213	-305.1613	134	11	10	12128	0	18	7

Interface residues

• A-B: ALA10A, ALA10B, ALA280A, ALA280B, ALA77A, ALA77B, ARG307A, ARG307B, ASN11A, ASN11B, ASN251A, ASN251B, ASN279A, ASN279B, ASN285A, ASN285B, ASP303A, ASP303B, CYS249A, CYS249B, CYS282A, CYS282B, CYS50A, CYS50B, GLU106A, GLU106B, GLU109A, GLU109B, GLU114A, GLU114B, GLU276A, GLU276B, GLU278A, GLU278B, GLU48A, GLU48B, GLU51A, GLU51B, GLY109A, GLY109B, GLY250A, GLY250B, GLY78A, GLY78B, ILE107A, ILE107B, ILE221A, ILE279A, ILE279B, ILE289B, ILE80A, ILE80B, LEU243A, LEU243B, LEU244A, LEU244B, LEU275A, LEU278A, LEU278B, LEU281A, LEU281B, LEU73B, LEU9A, LEU9B, LYS239A, LYS239B, LYS53A, LYS53B, LYS72A, LYS72B, LYS76A, LYS76B, MET283A, MET283B, PHE109A, PHE109B, PHE111B, PHE238A, PHE238B, PHE242A, PHE242B, PHE279A, PHE279B, PRO110A, PRO110B, PRO241A, PRO241B, PRO277A, PRO277B, PRO304A, PRO304B, SER113A, SER113B, SER219A, SER219B, SER236A, SER236B, SER243A, SER243B, SER279A, SER279B, SER47A, SER47B, SER49A, SER49B, SER52A, SER52B, SER75A, SER75B, THR218A, THR218B, THR247A, THR247B, THR248A, THR248B, THR74A, THR74B, THR79A, THR79B, TYR112A, TYR112B, VAL108A, VAL108B, VAL12A, VAL12B, VAL220A, VAL220B, VAL237A, VAL237B, VAL240A, VAL240B, VAL246A, VAL246B
• A-D: ASN229A, ASN264D, ASN317D, ASP290A, GLN230A, GLU226A, GLU233A, HIS318D, LYS183D, LYS209D, PRO263D, SER234A, THR225A, THR319D
• B-C: ASN23B, ASN54C, ASP22B, ASP2B, ASP57C, CYS45C, CYS50C, GLN25B, GLU106C, GLU48C, GLU51C, GLU65B, GLY21B, GLY24B, GLY92B, HIS55C, ILE43C, ILE91B, LEU20B, LEU88B, LEU94B, LYS145B, LYS19B, LYS26B, LYS26C, LYS44C, LYS53C, LYS60C, LYS62B, LYS93B, PRO98B, SER47C, SER52C, SER95B, THR105C, THR46C, THR63B, THR90B, VAL108C
• B-D: ARG173B, ASN159B, ASN161B, ASN327B, ASN37D, ASN3B, ASP127D, ASP134D, ASP2B, ASP67D, ASP68D, ASP8B, GLU0B, GLU158B, GLU171B, GLU51B, GLU5B, GLY131D, ILE130D, ILE133D, ILE83D, LEU128D, LEU188D, LEU291D, LYS126D, LYS160B, LYS162B, LYS19B, LYS26B, LYS296D, LYS53B, LYS72D, LYS76D, LYS7B, LYS93B, PHE1B, PHE84D, PRO156B, PRO70D, SER129D, SER132D, SER36D, SER52B, THR69D, THR74D, TYR164B, VAL71D
• C-D: ALA10C, ALA10D, ALA280C, ALA280D, ALA77C, ALA77D, ARG307C, ARG307D, ASN11C, ASN11D, ASN251C, ASN251D, ASN279C, ASN279D, ASN285C, ASN285D, ASP303C, ASP303D, CYS249C, CYS249D, CYS282C, CYS282D, CYS50C, CYS50D, GLU106C, GLU106D, GLU109C, GLU109D, GLU114C, GLU114D, GLU276C, GLU276D, GLU278C, GLU278D, GLU48C, GLU48D, GLU51C, GLU51D, GLY109C, GLY109D, GLY78C, GLY78D, ILE107C, ILE107D, ILE279C, ILE279D, ILE289C, ILE289D, ILE80C, ILE80D, LEU243C, LEU243D, LEU244C, LEU244D, LEU275C, LEU275D, LEU278C, LEU278D, LEU281C, LEU281D, LEU73C, LEU73D, LEU9C, LEU9D, LYS239C, LYS239D, LYS53C, LYS53D, LYS72C, LYS72D, LYS76C, LYS76D, MET283C, MET283D, PHE109C, PHE109D, PHE111C, PHE111D, PHE238C, PHE238D, PHE242C, PHE242D, PHE279C, PHE279D, PRO110C, PRO110D, PRO241C, PRO241D, PRO277C, PRO277D, PRO304C, PRO304D, SER113C, SER113D, SER219C, SER219D, SER236C, SER236D, SER243C, SER243D, SER279C, SER279D, SER47C, SER47D, SER49C, SER49D, SER52C, SER52D, SER75C, SER75D, THR218C, THR218D, THR247C, THR247D, THR248C, THR248D, THR74C, THR74D, THR79C, THR79D, TYR112C, TYR112D, VAL108C, VAL108D, VAL12C, VAL12D, VAL220C, VAL220D, VAL237C, VAL237D, VAL240C, VAL240D, VAL246C, VAL246D