3QS1

crystal structure of kni-10006 complex of plasmepsin i (pmi) from plasmodium falciparum

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 53
  • Norm. En. per Res.: -2.3686
• 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	0.0	3.4818	-84.0689	-80.5871	100	11	4	6549	0	8	10
A-C	-19.5006	15.2713	-59.0672	-63.2965	42	6	4	2654	0	14	26
A-D	0.0	0.0	-125.534	-125.534	53	10	11	6079	0	4	1
B-C	0.0	0.0	-118.31	-118.31	50	10	10	5890	0	3	1
B-D	-17.4521	21.7245	-64.3759	-60.1035	47	5	3	2825	0	16	40
C-D	0.0	17.0348	-135.161	-118.1261	112	12	3	7863	0	10	12

Interface residues

• A-B: ALA10A, ALA10B, ALA111A, ALA111B, ASN108A, ASN108B, ASN11B, ASN229A, ASN229B, ASP279A, ASP279B, ASP290A, ASP303B, GLU109A, GLU109B, GLU226A, GLU226B, GLU233A, GLU233B, GLY109A, GLY109B, GLY115A, GLY115B, GLY217A, GLY217B, GLY49A, GLY49B, ILE120A, ILE240A, ILE240B, ILE246A, ILE278A, ILE278B, ILE287A, ILE287B, ILE30A, ILE30B, ILE48A, ILE48B, LEU114A, LEU114B, LEU228A, LEU228B, LEU243A, LEU243B, LEU244A, LEU244B, LYS230A, LYS230B, LYS239A, LYS239B, MET13A, MET13B, MET283A, MET283B, PHE109A, PHE109B, PHE117A, PHE117B, PHE227A, PHE232A, PHE232B, PHE242A, PHE242B, PHE278A, PHE278B, PHE279A, PHE279B, PRO110A, PRO110B, PRO241A, PRO241B, PRO243A, PRO243B, PRO288A, PRO288B, SER219A, SER219B, SER220B, SER77A, SER77B, THR113A, THR113B, THR218A, THR218B, THR225A, THR225B, TYR112A, TYR112B, TYR14B, TYR245A, TYR245B, VAL12A, VAL12B, VAL237A, VAL237B, VAL238A, VAL238B, VAL9A, VAL9B
• A-C: ALA10A, ALA10C, ASP158A, ASP158C, ASP159C, ASP279A, ASP279C, GLN276A, GLN276C, GLN277A, GLN277C, GLY279A, GLY279C, HIS161A, HIS161C, ILE240A, ILE240C, ILE246A, ILE246C, ILE278A, ILE278C, ILE279A, ILE279C, LEU243A, LEU243C, LEU244A, LEU244C, LEU281A, LEU281C, LYS327A, LYS327C, LYS328A, LYS328C, MET283A, MET283C, PHE278A, PHE278C, PHE279A, PHE279C, SER280A, SER280C, VAL12A
• A-D: ASN250A, ASN250D, ASN251A, ASN251D, ASP236A, ASP236D, ASP279A, ASP279D, CYS249A, CYS282A, CYS282D, GLY279A, GLY279D, ILE240A, ILE240D, ILE246A, ILE246D, ILE278A, ILE278D, ILE279A, ILE279D, LEU235A, LEU243A, LEU243D, LEU244A, LEU244D, LEU281A, LEU281D, LYS239A, LYS239D, LYS254A, LYS254D, MET283A, MET283D, PHE278A, PHE278D, PHE279A, PHE279D, PRO241A, PRO241D, SER280A, SER280D, THR247A, THR247D, THR248A, THR248D, TYR245A, TYR245D, VAL237A, VAL237D, VAL238A, VAL238D, VAL284A
• B-C: ASN250B, ASN250C, ASN251B, ASN251C, ASP236B, ASP236C, ASP279B, ASP279C, CYS249B, CYS282B, CYS282C, GLY279B, GLY279C, ILE240B, ILE240C, ILE246B, ILE246C, ILE278B, ILE278C, ILE279B, ILE279C, LEU243B, LEU243C, LEU244B, LEU244C, LEU281B, LEU281C, LYS239B, LYS239C, MET283B, MET283C, PHE278B, PHE278C, PHE279B, PHE279C, PRO241B, PRO241C, SER280B, SER280C, THR247B, THR247C, THR248B, THR248C, TYR245B, TYR245C, VAL237B, VAL237C, VAL238B, VAL238C, VAL284C
• B-D: ALA10B, ALA10D, ASN11B, ASP158B, ASP158D, ASP159D, ASP279B, ASP279D, GLN276B, GLN276D, GLN277B, GLN277D, GLU272D, GLY279B, GLY279D, HIS161B, HIS161D, ILE240B, ILE240D, ILE246B, ILE246D, ILE278B, ILE278D, ILE279B, ILE279D, LEU243B, LEU243D, LEU244B, LEU244D, LEU281B, LEU281D, LYS160B, LYS162D, LYS326D, LYS327B, LYS327D, LYS328B, LYS328D, MET283B, MET283D, PHE157D, PHE278B, PHE278D, PHE279B, PHE279D, SER280B, SER280D
• C-D: ALA10C, ALA10D, ALA111C, ALA111D, ALA223C, ALA223D, ASN108C, ASN108D, ASN11C, ASN11D, ASN229C, ASN229D, ASP279C, ASP279D, ASP290C, ASP290D, ASP303C, ASP303D, GLN116C, GLN116D, GLU109C, GLU109D, GLU226C, GLU226D, GLU233C, GLU233D, GLY109C, GLY115C, GLY115D, GLY217C, GLY217D, GLY49C, GLY49D, ILE240C, ILE240D, ILE246D, ILE278C, ILE278D, ILE287C, ILE287D, ILE30C, ILE30D, ILE48C, ILE48D, LEU114C, LEU114D, LEU228C, LEU228D, LEU243C, LEU243D, LEU244C, LEU244D, LEU281C, LEU281D, LYS230C, LYS230D, LYS239C, LYS239D, MET13C, MET13D, MET283C, MET283D, PHE109C, PHE117C, PHE117D, PHE227C, PHE227D, PHE242C, PHE242D, PHE278C, PHE278D, PHE279C, PHE279D, PRO110C, PRO110D, PRO224C, PRO224D, PRO241C, PRO241D, PRO243C, PRO243D, PRO288C, PRO288D, SER219C, SER219D, SER220C, SER220D, SER77C, SER77D, THR113C, THR113D, THR218C, THR218D, THR225C, THR225D, THR47C, THR52C, THR52D, TYR112C, TYR112D, TYR14C, TYR14D, TYR245C, TYR245D, VAL12C, VAL12D, VAL238C, VAL238D, VAL289C, VAL289D, VAL9C, VAL9D