3F4B

crystal structure of plasmodium berghei enoyl-acyl-carrier- protein reductase with triclosan

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 161
  • Norm. En. per Res.: -4.2043
• 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	-51.1584	8.7545	-177.343	-219.7469	61	19	7	7053	0	6	4
A-C	-67.0936	-86.0403	-523.76	-676.8939	161	16	30	20996	4	48	41
A-D	-93.8435	-50.3517	-432.463	-576.6582	156	19	18	17296	9	30	33
B-C	-106.6398	-57.6807	-407.254	-571.5745	155	21	16	17084	9	30	32
B-D	-43.2479	-81.3752	-521.344	-645.9671	165	15	28	20832	5	49	42
C-D	-44.81	4.9822	-178.752	-218.5798	62	12	8	6982	0	6	5

Interface residues

• A-B: ALA254A, ALA254B, ALA297A, ALA336A, ALA336B, ASN382A, ASN382B, ASP378A, ASP378B, ASP388A, ASP388B, ASP389A, ASP389B, GLN253A, GLN253B, GLN256A, GLN256B, GLY298A, GLY298B, GLY380A, GLY380B, GLY386A, GLY386B, ILE383A, ILE383B, LEU381A, LEU381B, LYS257A, LYS257B, MET384A, MET384B, PHE385A, PHE385B, PRO260A, PRO260B, PRO299A, PRO299B, PRO345A, PRO345B, PRO387A, PRO387B, SER255A, SER255B, SER296A, SER296B, SER340A, SER340B, TYR252A, TYR252B, TYR335A, TYR335B, TYR339A, TYR339B, TYR343A, TYR343B, TYR376A, TYR376B, VAL258A, VAL258B, VAL259A, VAL259B
• A-C: ALA154A, ALA154C, ALA222A, ALA222C, ALA254A, ALA254C, ALA269A, ALA269C, ALA271A, ALA271C, ALA272A, ALA272C, ALA281A, ALA281C, ARG216A, ARG216C, ARG278A, ARG278C, ARG286A, ARG286C, ASN158A, ASN158C, ASP153A, ASP153C, ASP157A, ASP157C, ASP161A, ASP161C, ASP213A, ASP213C, ASP217A, ASP217C, ASP221A, ASP221C, ASP276A, ASP276C, CYS234A, CYS234C, CYS238A, CYS238C, GLN253A, GLN253C, GLN256A, GLN256C, GLU206A, GLU206C, GLU274A, GLU274C, GLY155A, GLY155C, GLY218A, GLY218C, GLY261A, GLY261C, GLY263A, GLY263C, GLY264A, GLY264C, GLY265A, GLY265C, GLY285A, GLY285C, GLY372A, GLY372C, HIS199C, HIS236A, HIS236C, ILE180A, ILE180C, ILE223A, ILE223C, ILE231A, ILE231C, ILE290C, ILE292A, LEU152A, LEU201C, LEU211A, LEU211C, LEU212A, LEU212C, LEU220A, LEU220C, LEU230A, LEU230C, LEU233A, LEU233C, LEU273A, LEU273C, LEU280A, LEU280C, LEU284A, LEU284C, LYS209A, LYS209C, LYS225A, LYS225C, LYS235A, LYS235C, LYS239A, LYS239C, LYS257A, LYS257C, LYS270A, LYS270C, LYS287A, LYS287C, MET266A, MET266C, PHE156A, PHE156C, PHE237A, PHE237C, PRO260A, PRO260C, SER179A, SER179C, SER210A, SER210C, SER215A, SER215C, SER224A, SER224C, SER226A, SER226C, SER227A, SER227C, SER229A, SER229C, SER232A, SER232C, SER255A, SER255C, SER267A, SER267C, SER268A, SER268C, SER275A, SER275C, THR214A, THR214C, THR277A, THR277C, TYR219A, TYR219C, TYR228A, TYR228C, TYR262A, TYR262C, TYR282A, TYR282C, TYR283A, TYR283C, TYR288A, TYR288C, VAL258A, VAL258C, VAL259A, VAL259C, VAL279A, VAL279C
• A-D: ALA281A, ALA281D, ALA297A, ALA297D, ALA344A, ALA344D, ALA359A, ALA359D, ALA369A, ALA369D, ARG105A, ARG278A, ARG278D, ARG286A, ARG286D, ARG291A, ARG291D, ASN137D, ASN289A, ASN289D, ASN293A, ASN293D, ASN379A, ASN379D, ASN382A, ASN382D, ASP276A, ASP276D, ASP354A, ASP354D, ASP378A, ASP378D, ASP388A, ASP388D, ASP389A, ASP389D, GLN373A, GLN373D, GLU101A, GLU101D, GLU341A, GLU341D, GLU366A, GLU366D, GLY244A, GLY244D, GLY245A, GLY245D, GLY285A, GLY285D, GLY298A, GLY298D, GLY356A, GLY356D, GLY372A, GLY372D, GLY380A, GLY380D, GLY386A, GLY386D, ILE290A, ILE290D, ILE292A, ILE292D, ILE295A, ILE295D, ILE375A, ILE375D, ILE383A, ILE383D, LEU280A, LEU280D, LEU284A, LEU284D, LEU346A, LEU346D, LEU350A, LEU350D, LEU351A, LEU351D, LEU362A, LEU362D, LEU381A, LEU381D, LYS104A, LYS104D, LYS287A, LYS287D, LYS342A, LYS342D, LYS347A, LYS347D, LYS348A, LYS348D, LYS349A, LYS349D, LYS365A, LYS365D, MET384A, MET384D, PHE361A, PHE361D, PHE385A, PHE385D, PRO345A, PRO345D, PRO387A, PRO387D, SER246D, SER275A, SER275D, SER296A, SER296D, SER340A, SER340D, SER357A, SER357D, SER360A, SER360D, SER364A, SER364D, SER367A, SER367D, SER368A, SER368D, THR277A, THR277D, THR353A, THR353D, THR371A, THR371D, THR374A, THR374D, TYR282A, TYR282D, TYR283A, TYR283D, TYR288A, TYR288D, TYR339A, TYR339D, TYR343A, TYR343D, TYR376A, TYR376D, TYR94A, VAL279A, VAL279D, VAL355A, VAL355D, VAL358A, VAL358D, VAL370A, VAL370D, VAL377A, VAL377D
• B-C: ALA281B, ALA281C, ALA297B, ALA297C, ALA344B, ALA344C, ALA359B, ALA359C, ALA369B, ALA369C, ARG105B, ARG105C, ARG278B, ARG278C, ARG286B, ARG286C, ARG291B, ARG291C, ASN289B, ASN289C, ASN293B, ASN293C, ASN379B, ASN379C, ASN382B, ASN382C, ASP276B, ASP276C, ASP354B, ASP354C, ASP378B, ASP378C, ASP388B, ASP388C, ASP389B, ASP389C, GLN253B, GLN373B, GLN373C, GLU101B, GLU101C, GLU341B, GLU341C, GLU366B, GLU366C, GLY244B, GLY244C, GLY245B, GLY245C, GLY285B, GLY285C, GLY298B, GLY298C, GLY356B, GLY356C, GLY372B, GLY372C, GLY380B, GLY380C, GLY386B, GLY386C, ILE290B, ILE290C, ILE292B, ILE292C, ILE295B, ILE295C, ILE375B, ILE375C, ILE383B, ILE383C, LEU280B, LEU280C, LEU284B, LEU284C, LEU346B, LEU346C, LEU350B, LEU350C, LEU351B, LEU351C, LEU362B, LEU362C, LEU381B, LEU381C, LYS104B, LYS104C, LYS287B, LYS287C, LYS342B, LYS342C, LYS347B, LYS347C, LYS348B, LYS348C, LYS349B, LYS349C, LYS365B, LYS365C, MET384B, MET384C, PHE361B, PHE361C, PHE385B, PHE385C, PRO345B, PRO345C, PRO387B, PRO387C, SER275B, SER275C, SER296B, SER296C, SER340B, SER340C, SER357B, SER357C, SER360B, SER360C, SER364B, SER364C, SER367B, SER367C, SER368B, SER368C, THR277B, THR277C, THR353B, THR353C, THR371B, THR371C, THR374B, THR374C, TYR282B, TYR282C, TYR283B, TYR283C, TYR288B, TYR288C, TYR339B, TYR339C, TYR343B, TYR343C, TYR376B, TYR376C, VAL279B, VAL279C, VAL355B, VAL355C, VAL358B, VAL358C, VAL370B, VAL370C, VAL377B, VAL377C
• B-D: ALA154B, ALA154D, ALA222B, ALA222D, ALA254B, ALA254D, ALA269B, ALA269D, ALA271B, ALA271D, ALA272B, ALA272D, ALA281B, ALA281D, ARG216B, ARG216D, ARG278B, ARG278D, ARG286B, ARG286D, ASN158B, ASN158D, ASP153B, ASP153D, ASP157B, ASP157D, ASP161B, ASP161D, ASP213B, ASP213D, ASP217B, ASP217D, ASP221B, ASP221D, ASP276B, ASP276D, CYS234B, CYS234D, CYS238B, CYS238D, GLN208B, GLN253B, GLN253D, GLN256B, GLN256D, GLU206B, GLU206D, GLU274B, GLU274D, GLY155B, GLY155D, GLY218B, GLY218D, GLY261B, GLY261D, GLY263B, GLY263D, GLY264B, GLY264D, GLY265B, GLY265D, GLY285B, GLY285D, GLY372B, GLY372D, HIS236B, HIS236D, ILE180B, ILE180D, ILE223B, ILE223D, ILE231B, ILE231D, ILE290B, ILE290D, ILE292B, ILE292D, LEU152B, LEU152D, LEU201B, LEU211B, LEU211D, LEU212B, LEU212D, LEU220B, LEU220D, LEU230B, LEU230D, LEU233B, LEU233D, LEU273B, LEU273D, LEU280B, LEU280D, LEU284B, LEU284D, LYS209B, LYS209D, LYS225B, LYS225D, LYS235B, LYS235D, LYS239B, LYS239D, LYS257B, LYS257D, LYS270B, LYS270D, LYS287B, LYS287D, MET266B, MET266D, PHE156B, PHE156D, PHE237B, PHE237D, PRO260B, PRO260D, SER179B, SER179D, SER210B, SER210D, SER215B, SER215D, SER224B, SER224D, SER226B, SER226D, SER227B, SER227D, SER229B, SER229D, SER232B, SER232D, SER255B, SER255D, SER267B, SER267D, SER268B, SER268D, SER275B, SER275D, THR214B, THR214D, THR277B, THR277D, THR371D, TYR219B, TYR219D, TYR228B, TYR228D, TYR262B, TYR262D, TYR282B, TYR282D, TYR283B, TYR283D, TYR288B, TYR288D, VAL258B, VAL258D, VAL259B, VAL259D, VAL279B, VAL279D
• C-D: ALA254C, ALA254D, ALA297C, ALA297D, ALA336C, ALA336D, ASN382C, ASN382D, ASP378C, ASP378D, ASP388C, ASP388D, ASP389C, ASP389D, GLN253C, GLN253D, GLN256C, GLN256D, GLY298C, GLY298D, GLY380C, GLY380D, GLY386C, GLY386D, ILE383C, ILE383D, LEU381C, LEU381D, LYS257C, LYS257D, MET384C, MET384D, PHE385C, PHE385D, PRO260C, PRO260D, PRO299C, PRO299D, PRO345C, PRO345D, PRO387C, PRO387D, SER255C, SER255D, SER296C, SER296D, SER340C, SER340D, TYR252C, TYR252D, TYR335C, TYR335D, TYR339C, TYR339D, TYR343C, TYR343D, TYR376C, TYR376D, VAL258C, VAL258D, VAL259C, VAL259D