2PD3

crystal structure of the helicobacter pylori enoyl-acyl carrier protein reductase in complex with hydroxydiphenyl ether compounds, triclosan and diclosan

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 155
  • Norm. En. per Res.: -4.3178
• 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	-80.8307	-24.8815	-563.543	-669.2552	155	21	28	21005	2	28	26
A-C	-89.6578	11.4249	-435.919	-514.1519	159	18	13	17615	7	43	41
A-D	-60.0411	52.5978	-319.388	-326.8313	108	13	8	11958	6	36	39
B-C	-57.1885	58.6392	-328.68	-327.2293	110	12	8	12066	6	36	39
B-D	-92.0933	17.5885	-416.057	-490.5618	158	21	13	17371	7	43	40
C-D	-37.9967	-21.2347	-565.379	-624.6105	154	18	29	20778	1	27	26

Interface residues

• A-B: ALA111A, ALA111B, ALA115A, ALA115B, ALA153A, ALA153B, ALA161A, ALA161B, ALA163A, ALA163B, ALA164A, ALA164B, ALA168A, ALA168B, ALA173A, ALA173B, ARG170A, ARG170B, ASN113A, ASN113B, ASN128A, ASN128B, ASN156A, ASN156B, ASP175A, ASP175B, ASP64A, ASP64B, GLU106A, GLU106B, GLU117A, GLU117B, GLU125A, GLU125B, GLU166A, GLU166B, GLU68A, GLU68B, GLU69A, GLU69B, GLY102A, GLY102B, GLY147A, GLY147B, GLY159A, GLY159B, GLY177A, GLY177B, HIS154A, HIS154B, HIS179A, HIS179B, ILE118A, ILE118B, ILE124A, ILE124B, ILE181A, ILE181B, LEU100A, LEU104A, LEU104B, LEU105A, LEU105B, LEU123A, LEU123B, LEU126A, LEU126B, LEU130A, LEU130B, LEU134A, LEU134B, LEU146A, LEU146B, LEU160A, LEU160B, LEU165A, LEU165B, LEU172A, LEU172B, LEU176A, LEU176B, LYS109A, LYS109B, LYS131A, LYS131B, LYS150A, LYS150B, LYS162A, LYS162B, LYS178A, LYS178B, LYS67A, LYS67B, MET116A, MET116B, MET152A, MET152B, MET158A, MET158B, PHE112A, PHE112B, PHE71A, PHE71B, PRO132A, PRO132B, SER103A, SER103B, SER108A, SER108B, SER110A, SER110B, SER119A, SER119B, SER122A, SER122B, SER148A, SER148B, SER167A, SER167B, SER66A, SER66B, THR107A, THR107B, THR114A, THR114B, THR127A, THR127B, THR129A, THR129B, THR149A, THR149B, TYR121A, TYR121B, TYR145A, TYR145B, TYR151A, TYR151B, TYR155A, TYR155B, TYR171A, TYR171B, VAL120A, VAL120B, VAL140A, VAL140B, VAL157A, VAL157B, VAL169A, VAL169B, VAL174A, VAL174B, VAL183A, VAL183B, VAL65A, VAL65B
• A-C: ALA138A, ALA138C, ALA173A, ALA173C, ALA185A, ALA188A, ALA188C, ALA213A, ALA213C, ALA227A, ALA227C, ALA248A, ALA248C, ALA257A, ALA257C, ARG170A, ARG170C, ARG182A, ARG182C, ARG216A, ARG216C, ASN184A, ASN184C, ASN212A, ASN212C, ASN218A, ASN218C, ASN226A, ASN226C, ASN30A, ASN30C, ASP175A, ASP175C, ASP247A, ASP247C, ASP262A, ASP262C, GLN31A, GLN31C, GLU166A, GLU166C, GLU222A, GLU222C, GLU223A, GLU223C, GLU242A, GLU242C, GLU259A, GLU259C, GLU260A, GLU260C, GLY137A, GLY137C, GLY177A, GLY177C, GLY189A, GLY189C, GLY225A, GLY225C, GLY228A, GLY228C, GLY238A, GLY238C, GLY241A, GLY241C, GLY249A, GLY249C, GLY254A, GLY254C, GLY256C, GLY2A, GLY2C, HIS179A, HIS179C, HIS180A, HIS180C, HIS244A, HIS244C, HIS251A, HIS251C, ILE181A, ILE181C, ILE211A, LEU172A, LEU172C, LEU176A, LEU176C, LEU186A, LEU186C, LEU215A, LEU215C, LEU231A, LEU231C, LEU235A, LEU235C, LEU268A, LEU268C, LYS178A, LYS178C, LYS217A, LYS217C, LYS261A, LYS261C, MET229A, MET229C, MET253A, MET253C, PHE245A, PHE245C, PHE3A, PHE3C, PRO214A, PRO214C, SER139A, SER139C, SER167A, SER167C, SER187A, SER187C, SER220A, SER220C, SER233A, SER233C, SER234A, SER234C, SER236A, SER236C, SER237A, SER237C, SER240A, SER240C, SER27A, SER27C, TYR171A, TYR171C, TYR230A, TYR230C, TYR250A, TYR250C, VAL169A, VAL169C, VAL174A, VAL174C, VAL183A, VAL183C, VAL219A, VAL219C, VAL224A, VAL224C, VAL239A, VAL239C, VAL243A, VAL243C, VAL246A, VAL246C, VAL252A, VAL252C, VAL258A, VAL258C
• A-D: ALA153A, ALA153D, ALA200A, ALA200D, ALA257A, ALA257D, ALA265A, ALA265D, ARG203A, ARG203D, ASN156A, ASN156D, ASN209A, ASN209D, ASN212A, ASN212D, ASN263A, ASN263D, ASP201A, ASP201D, ASP262A, ASP262D, ASP270A, ASP270D, GLN275A, GLN275D, GLU101A, GLU101D, GLU259A, GLU259D, GLU260A, GLU260D, GLU274A, GLU274D, GLY102A, GLY102D, GLY147A, GLY147D, GLY249A, GLY249D, GLY254A, GLY254D, GLY256A, GLY256D, HIS154A, HIS154D, HIS251A, HIS251D, ILE199A, ILE199D, ILE205A, ILE205D, LEU104A, LEU104D, LEU105A, LEU105D, LEU146A, LEU146D, LEU206A, LEU206D, LEU267A, LEU267D, LEU268A, LEU268D, LYS150A, LYS150D, LYS207A, LYS207D, LYS261A, LYS261D, LYS264A, LYS264D, LYS273A, MET152A, MET152D, MET204A, MET204D, MET253A, MET253D, MET255A, MET255D, PHE202A, PHE202D, PHE245A, PRO214A, PRO214D, SER103A, SER103D, THR149A, THR149D, THR266A, THR266D, TRP208A, TRP208D, TRP269A, TRP269D, TYR145A, TYR145D, TYR151A, TYR151D, TYR155A, TYR155D, TYR250A, TYR250D, VAL252A, VAL252D, VAL258A, VAL258D
• B-C: ALA153B, ALA153C, ALA200B, ALA200C, ALA257B, ALA257C, ALA265B, ALA265C, ARG203B, ARG203C, ASN156B, ASN156C, ASN209B, ASN209C, ASN212B, ASN212C, ASN263B, ASN263C, ASP201B, ASP201C, ASP262B, ASP262C, ASP270B, ASP270C, GLN275B, GLN275C, GLU101B, GLU101C, GLU259B, GLU259C, GLU260B, GLU260C, GLU274B, GLU274C, GLY102B, GLY102C, GLY147B, GLY147C, GLY249B, GLY249C, GLY254B, GLY254C, GLY256B, GLY256C, HIS154B, HIS154C, HIS251B, HIS251C, ILE199B, ILE199C, ILE205B, ILE205C, LEU104B, LEU104C, LEU105B, LEU105C, LEU146B, LEU146C, LEU206B, LEU206C, LEU267B, LEU267C, LEU268B, LEU268C, LEU271C, LYS150B, LYS150C, LYS207B, LYS207C, LYS261B, LYS261C, LYS264B, LYS264C, LYS273B, LYS273C, MET152B, MET152C, MET204B, MET204C, MET253B, MET253C, MET255B, MET255C, PHE202B, PHE202C, PHE245C, PRO214B, PRO214C, SER103B, SER103C, THR149B, THR149C, THR266B, THR266C, TRP208B, TRP208C, TRP269B, TRP269C, TYR145B, TYR145C, TYR151B, TYR151C, TYR155B, TYR155C, TYR250B, TYR250C, VAL252B, VAL252C, VAL258B, VAL258C
• B-D: ALA138B, ALA138D, ALA173B, ALA173D, ALA185D, ALA188B, ALA188D, ALA213B, ALA213D, ALA227B, ALA227D, ALA248B, ALA248D, ALA257B, ALA257D, ARG170B, ARG170D, ARG182B, ARG182D, ARG216B, ARG216D, ASN184B, ASN184D, ASN212B, ASN212D, ASN218B, ASN218D, ASN226B, ASN226D, ASN30B, ASN30D, ASP175B, ASP175D, ASP247B, ASP247D, ASP262B, ASP262D, GLN31B, GLN31D, GLU166B, GLU166D, GLU222B, GLU222D, GLU223B, GLU223D, GLU242B, GLU242D, GLU259B, GLU259D, GLU260B, GLU260D, GLY137B, GLY137D, GLY177B, GLY177D, GLY189B, GLY189D, GLY225B, GLY225D, GLY228B, GLY228D, GLY238B, GLY238D, GLY241B, GLY241D, GLY249B, GLY249D, GLY254B, GLY254D, GLY2B, GLY2D, HIS179B, HIS179D, HIS180B, HIS180D, HIS244B, HIS244D, HIS251B, HIS251D, ILE181B, ILE181D, LEU172B, LEU172D, LEU176B, LEU176D, LEU186B, LEU186D, LEU215B, LEU215D, LEU231B, LEU231D, LEU235B, LEU235D, LEU268B, LEU268D, LYS178B, LYS178D, LYS217B, LYS217D, LYS261B, LYS261D, MET229B, MET229D, MET253B, MET253D, MET255D, PHE245B, PHE245D, PHE3B, PHE3D, PRO214B, PRO214D, SER139B, SER139D, SER167B, SER167D, SER187B, SER187D, SER220B, SER220D, SER233B, SER233D, SER234B, SER234D, SER236B, SER236D, SER237B, SER237D, SER240B, SER240D, SER27B, SER27D, TYR171B, TYR171D, TYR230B, TYR230D, TYR250B, TYR250D, VAL169B, VAL169D, VAL174B, VAL174D, VAL183B, VAL183D, VAL219B, VAL219D, VAL224B, VAL224D, VAL239B, VAL239D, VAL243B, VAL243D, VAL246B, VAL246D, VAL252B, VAL252D, VAL258B, VAL258D
• C-D: ALA111C, ALA111D, ALA115C, ALA115D, ALA153C, ALA153D, ALA161C, ALA161D, ALA163C, ALA163D, ALA164C, ALA164D, ALA168C, ALA168D, ALA173C, ALA173D, ARG170C, ARG170D, ASN113C, ASN113D, ASN128C, ASN128D, ASN156C, ASN156D, ASP175C, ASP175D, ASP64C, ASP64D, GLU106C, GLU106D, GLU117C, GLU117D, GLU125C, GLU125D, GLU166C, GLU166D, GLU68C, GLU68D, GLU69C, GLU69D, GLY102C, GLY102D, GLY147C, GLY147D, GLY159C, GLY159D, GLY177C, GLY177D, HIS154C, HIS154D, HIS179C, HIS179D, ILE118C, ILE118D, ILE124C, ILE124D, ILE181C, ILE181D, LEU104C, LEU104D, LEU105C, LEU105D, LEU123C, LEU123D, LEU126C, LEU126D, LEU130C, LEU130D, LEU134C, LEU134D, LEU146C, LEU146D, LEU160C, LEU160D, LEU165C, LEU165D, LEU172C, LEU172D, LEU176C, LEU176D, LYS109C, LYS109D, LYS131C, LYS131D, LYS150C, LYS150D, LYS162C, LYS162D, LYS178C, LYS178D, LYS67C, LYS67D, MET116C, MET116D, MET152C, MET152D, MET158C, MET158D, PHE112C, PHE112D, PHE71C, PHE71D, PRO132C, PRO132D, SER103C, SER103D, SER108C, SER108D, SER110C, SER110D, SER119C, SER119D, SER122C, SER122D, SER148C, SER148D, SER167C, SER167D, SER66C, SER66D, THR107C, THR107D, THR114C, THR114D, THR127C, THR127D, THR129C, THR129D, THR149C, THR149D, TYR121C, TYR121D, TYR145C, TYR145D, TYR151C, TYR151D, TYR155C, TYR155D, TYR171C, TYR171D, VAL120C, VAL120D, VAL140C, VAL140D, VAL157C, VAL157D, VAL169C, VAL169D, VAL174C, VAL174D, VAL183C, VAL183D, VAL65C, VAL65D