3NB2

crystal structure of e. coli o157:h7 effector protein nlel

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 257
  • Norm. En. per Res.: -1.7721
• Hub Node: B(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-C	-46.4066	23.0236	-307.377	-330.76	240	17	7	13938	5	50	57
B-C	0.0	0.0	-0.0361	-0.0361	2	0	0	19	0	1	1
B-D	-78.3494	-30.6457	-346.435	-455.4301	257	24	8	15680	10	51	54
C-D	0.0	10.6065	-46.9779	-36.3714	40	0	1	2007	0	7	13

Interface residues

• A-C: ALA302A, ALA302C, ALA318A, ALA318C, ALA396A, ALA396C, ALA397A, ALA397C, ALA466A, ALA466C, ALA602A, ALA780A, ALA780C, ARG399A, ARG399C, ARG462A, ARG462C, ARG483C, ARG484A, ARG484C, ARG782A, ARG782C, ASN257A, ASN257C, ASN274A, ASN274C, ASN276A, ASN276C, ASN279A, ASN279C, ASN300A, ASN300C, ASN356A, ASN369A, ASN369C, ASN441A, ASN441C, ASN442A, ASN442C, ASN450C, ASN560A, ASN560C, ASN606A, ASN630A, ASN630C, ASN632A, ASN632C, ASP237A, ASP237C, ASP355A, ASP355C, ASP372A, ASP372C, ASP373A, ASP373C, ASP393A, ASP393C, ASP430A, ASP430C, ASP431A, ASP431C, ASP434A, ASP434C, ASP541C, ASP555A, ASP555C, ASP635C, CYS256A, CYS256C, CYS259A, CYS259C, CYS429C, GLN240A, GLN240C, GLN294A, GLN294C, GLN423A, GLN423C, GLN605A, GLN605C, GLU255A, GLU255C, GLU273A, GLU273C, GLU301A, GLU301C, GLU394C, GLU426A, GLU426C, GLU449A, GLU449C, GLU461A, GLU623C, GLU627C, GLU767A, GLU771A, GLY317A, GLY317C, GLY465A, GLY465C, HIS463A, HIS463C, ILE298A, ILE298C, ILE412A, ILE428A, ILE428C, ILE436C, ILE444A, ILE444C, ILE597A, ILE597C, LEU238A, LEU238C, LEU299A, LEU299C, LEU315A, LEU315C, LEU351C, LEU366A, LEU366C, LEU392A, LEU392C, LEU395C, LEU557A, LEU557C, LEU629A, LEU775A, LYS359A, LYS359C, LYS374C, LYS379A, LYS379C, LYS403A, LYS403C, LYS601A, LYS601C, LYS633C, LYS695C, LYS766A, MET235A, MET235C, MET404A, MET404C, MET445A, MET445C, MET446A, MET446C, MET448A, MET448C, MET556A, PHE258A, PHE258C, PHE277A, PHE277C, PHE398A, PHE398C, PHE432C, PHE433C, PHE440A, PHE440C, PHE460A, PHE773A, PRO296A, PRO296C, PRO297A, PRO297C, PRO400A, PRO400C, PRO427A, PRO427C, PRO464A, PRO464C, PRO559A, PRO559C, PRO598A, PRO598C, PRO770A, PRO778A, SER219A, SER219C, SER236A, SER236C, SER239A, SER239C, SER275A, SER275C, SER278A, SER278C, SER316A, SER316C, SER371A, SER371C, SER438A, SER438C, SER443A, SER443C, SER469A, SER469C, SER558A, SER558C, SER562A, SER631A, SER631C, SER634C, SER774A, THR358A, THR358C, THR370A, THR370C, THR435A, THR435C, THR561A, THR561C, THR563A, TRP424C, TRP439A, TRP439C, TRP565A, TRP781A, TRP781C, TYR260A, TYR260C, TYR295A, TYR295C, TYR357A, TYR357C, TYR401A, TYR401C, TYR447A, TYR447C, TYR459A, TYR459C, TYR470C, VAL314A, VAL314C, VAL554A, VAL554C, VAL779A, VAL779C
• B-C: ARG645C, LYS500B
• B-D: ALA302B, ALA302D, ALA318B, ALA318D, ALA396B, ALA396D, ALA397B, ALA397D, ALA466B, ALA466D, ALA602B, ALA602D, ALA780B, ALA780D, ARG399B, ARG399D, ARG462B, ARG462D, ARG483D, ARG484B, ARG484D, ARG782B, ARG782D, ASN257B, ASN257D, ASN274B, ASN274D, ASN276B, ASN276D, ASN279B, ASN279D, ASN300B, ASN300D, ASN356B, ASN356D, ASN369B, ASN369D, ASN441B, ASN441D, ASN442D, ASN450B, ASN450D, ASN560B, ASN560D, ASN606B, ASN606D, ASN630B, ASN630D, ASN632B, ASN632D, ASP237B, ASP237D, ASP355B, ASP355D, ASP372B, ASP372D, ASP373B, ASP373D, ASP393B, ASP393D, ASP408D, ASP430B, ASP430D, ASP431B, ASP431D, ASP434B, ASP434D, ASP555B, ASP555D, CYS256B, CYS256D, CYS259B, CYS259D, CYS429B, CYS429D, GLN240B, GLN240D, GLN294B, GLN294D, GLN423B, GLN423D, GLN605B, GLN605D, GLU255B, GLU255D, GLU273B, GLU273D, GLU301B, GLU301D, GLU394B, GLU394D, GLU426B, GLU426D, GLU449B, GLU449D, GLU627D, GLY317B, GLY317D, GLY465B, GLY465D, HIS463B, HIS463D, ILE293B, ILE293D, ILE298B, ILE298D, ILE412D, ILE428B, ILE428D, ILE436B, ILE444B, ILE444D, ILE597B, ILE597D, LEU238B, LEU238D, LEU299B, LEU299D, LEU315B, LEU315D, LEU351B, LEU351D, LEU366B, LEU366D, LEU392B, LEU392D, LEU395B, LEU395D, LEU557B, LEU557D, LEU629B, LEU629D, LEU775B, LEU775D, LYS359B, LYS359D, LYS374D, LYS379B, LYS379D, LYS403B, LYS403D, LYS601B, LYS601D, LYS633B, LYS766B, LYS766D, MET235B, MET235D, MET404D, MET445B, MET445D, MET446B, MET446D, MET448B, MET448D, MET556B, MET556D, PHE258B, PHE258D, PHE277B, PHE277D, PHE398B, PHE398D, PHE432B, PHE432D, PHE433B, PHE433D, PHE440B, PHE440D, PHE773B, PRO296B, PRO296D, PRO297B, PRO297D, PRO400B, PRO400D, PRO427B, PRO427D, PRO464B, PRO464D, PRO559B, PRO559D, PRO598B, PRO598D, PRO770B, PRO770D, PRO778B, PRO778D, SER219B, SER219D, SER236B, SER236D, SER239B, SER239D, SER275B, SER275D, SER278B, SER278D, SER316B, SER316D, SER360D, SER371B, SER371D, SER391B, SER438B, SER438D, SER443B, SER443D, SER469B, SER469D, SER558B, SER558D, SER562B, SER562D, SER604D, SER631B, SER631D, SER774B, SER774D, THR358B, THR358D, THR370B, THR370D, THR435B, THR435D, THR561B, THR561D, THR563B, THR563D, TRP439B, TRP439D, TRP565B, TRP565D, TRP781B, TRP781D, TYR260B, TYR260D, TYR295B, TYR295D, TYR357B, TYR357D, TYR401B, TYR401D, TYR447B, TYR447D, TYR459B, TYR459D, TYR470B, TYR470D, VAL314B, VAL314D, VAL468B, VAL468D, VAL554B, VAL554D, VAL779B, VAL779D
• C-D: ALA640D, ARG713C, ARG714C, ARG743C, ARG747C, ASN748C, ASN749C, ASN749D, ASP635D, ASP707C, ASP707D, ASP742C, CYS753C, GLN643D, GLN745C, GLU705C, GLU705D, GLU710C, GLY703D, GLY746C, ILE639C, ILE639D, LEU744C, LYS637D, MET638D, PHE702D, PHE751C, PHE751D, SER634D, SER699D, SER708C, THR704C, THR704D, THR752C, TRP658C, TYR636D, TYR706C, TYR706D, VAL750C, VAL750D