2B30

initial crystallographic structural analysis of a putative had/cof-like hydrolase from plasmodium vivax

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 87
  • Norm. En. per Res.: -2.2428
• 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	-75.7752	65.5795	-225.212	-235.4076	116	19	0	9602	3	38	55
A-C	0.0	2.1405	-0.7349	1.4056	7	0	0	146	0	4	4
A-D	0.0	-4.0862	-4.404	-8.4902	17	0	0	431	0	12	10
B-C	-6.4224	22.1407	-210.839	-195.1207	87	4	6	7638	0	22	22
B-D	0.0	0.0	-0.0397	-0.0397	5	0	0	23	0	2	1
C-D	-54.3361	57.8999	-154.923	-151.3592	101	11	0	6860	0	26	53

Interface residues

• A-B: ALA21A, ALA21B, ALA254A, ALA254B, ALA25A, ALA25B, ALA272A, ALA272B, ALA276A, ALA276B, ASN204A, ASN204B, ASN230A, ASN230B, ASN240A, ASN240B, ASN258A, ASN258B, ASP118A, ASP118B, ASP224A, ASP224B, ASP241A, ASP241B, CYS278A, CYS278B, GLN242A, GLN242B, GLU113A, GLU113B, GLU116A, GLU116B, GLU122A, GLU122B, GLU20A, GLU20B, GLY222A, GLY222B, GLY228A, GLY24A, GLY24B, HIS223A, HIS223B, HIS275A, HIS275B, ILE115A, ILE115B, ILE253A, ILE253B, LEU110A, LEU110B, LEU111A, LEU111B, LEU206A, LEU206B, LEU221A, LEU221B, LEU256A, LEU256B, LYS201A, LYS201B, LYS203A, LYS203B, LYS205A, LYS205B, LYS220A, LYS220B, LYS234A, LYS234B, LYS23A, LYS260A, LYS260B, LYS273A, LYS273B, LYS277A, LYS277B, MET255A, MET255B, PHE202A, PHE202B, PHE209B, PHE259A, PHE259B, PHE263A, PHE263B, SER239A, SER239B, SER257A, SER257B, SER262A, SER262B, SER271A, SER271B, SER274A, SER274B, THR117A, THR117B, THR207A, THR207B, THR227A, THR227B, TYR120A, TYR120B, TYR226A, TYR226B, TYR231A, TYR231B, TYR261A, TYR261B, VAL119A, VAL119B, VAL243A, VAL245A, VAL245B, VAL279A, VAL279B
• A-C: ARG177C, ASN237A, ASP118C, GLU116C, HIS235A, LYS234A, THR117C
• A-D: ASN237D, ASP26A, ASP26D, GLN242A, GLN242D, GLU59A, GLY61A, GLY61D, ILE238D, LYS28A, LYS28D, LYS300A, LYS300D, LYS60A, LYS60D, SER239D, TYR62D
• B-C: ARG140B, ARG140C, ARG169B, ARG169C, ARG177B, ARG177C, ASN144B, ASN144C, ASN171C, ASN180B, ASN180C, ASN237B, ASN237C, ASP104B, ASP104C, ASP112B, ASP112C, GLN105B, GLN105C, GLU142B, GLU142C, GLU172B, GLU172C, GLY107B, GLY107C, GLY141B, GLY141C, HIS139B, HIS139C, HIS235B, HIS235C, ILE101B, ILE106B, ILE106C, ILE166B, ILE166C, ILE167B, ILE167C, ILE168B, ILE168C, LEU110B, LEU110C, LEU111B, LEU111C, LEU174B, LEU174C, LEU232C, LYS175B, LYS175C, LYS181B, LYS234B, LYS234C, MET173B, MET173C, MET179B, MET179C, MET63C, MET92B, MET92C, PHE138B, PHE138C, SER143B, SER143C, THR109B, THR109C, THR114B, THR114C, THR117B, THR117C, THR178B, THR178C, TYR103B, TYR103C, TYR108B, TYR108C, TYR120B, TYR120C, TYR145B, TYR145C, TYR176B, TYR176C, TYR231B, TYR231C, TYR236B, TYR236C, VAL146B, VAL146C
• B-D: ARG177B, ASN237D, ASP118B, LYS234D, THR117B
• C-D: ALA21C, ALA21D, ALA254C, ALA254D, ALA264D, ALA272C, ALA272D, ALA276C, ALA276D, ASN204C, ASN204D, ASN230C, ASN230D, ASN240C, ASN240D, ASN258C, ASN258D, ASP118C, ASP118D, ASP224C, ASP224D, ASP241C, ASP241D, ASP270D, CYS278C, CYS278D, GLN200C, GLN200D, GLU116C, GLU116D, GLU122C, GLU122D, GLU20C, GLU20D, GLY222C, GLY222D, GLY24D, HIS223C, HIS223D, HIS275C, HIS275D, ILE253C, ILE253D, LEU206C, LEU206D, LEU221C, LEU221D, LEU256C, LEU256D, LYS199C, LYS201C, LYS201D, LYS203C, LYS203D, LYS205C, LYS205D, LYS220C, LYS220D, LYS234C, LYS234D, LYS23D, LYS260C, LYS260D, LYS273C, LYS273D, LYS277C, LYS277D, MET255C, MET255D, PHE202C, PHE202D, PHE259C, PHE259D, PHE263C, PHE263D, SER239C, SER239D, SER257C, SER257D, SER262C, SER262D, SER271C, SER271D, SER274C, SER274D, THR207C, THR207D, THR227C, THR227D, TYR226C, TYR226D, TYR231C, TYR231D, TYR261C, TYR261D, VAL119C, VAL119D, VAL245C, VAL245D, VAL279C, VAL279D