3C8D

crystal structure of the enterobactin esterase fes from shigella flexneri in the presence of 2,3-di-hydroxy-n- benzoyl-glycine

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 153
  • Norm. En. per Res.: -3.2698
• Hub Node: A(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-B	-65.874	-15.5217	-342.166	-423.5617	150	28	0	15027	2	65	83
A-D	0.0	0.0	-0.051	-0.051	3	0	0	22	0	0	1
B-D	0.0	20.3368	-54.0667	-33.7299	53	1	3	2795	3	18	16
C-D	-101.5745	-15.9749	-382.737	-500.2864	153	33	0	16229	5	63	83

Interface residues

• A-B: ALA241A, ALA241B, ALA248A, ALA248B, ALA351A, ALA351B, ALA354A, ALA354B, ALA357A, ALA357B, ARG109A, ARG109B, ARG113A, ARG113B, ARG117A, ARG117B, ARG174A, ARG174B, ARG240A, ARG240B, ARG313A, ARG313B, ARG350A, ARG350B, ASN177A, ASN247A, ASN247B, ASN352A, ASP108B, ASP236A, ASP236B, ASP249A, ASP249B, ASP58B, CYS246A, CYS246B, GLN316A, GLN316B, GLN317A, GLN317B, GLN353A, GLN353B, GLN358A, GLN358B, GLU111A, GLU111B, GLU114A, GLU114B, GLU243A, GLU243B, GLU318A, GLU318B, GLU323A, GLU323B, GLU329B, GLU345A, GLU345B, GLY115A, GLY115B, GLY136A, GLY138A, GLY138B, GLY314A, GLY314B, GLY315A, GLY315B, GLY319A, GLY319B, GLY55A, HIS139A, HIS139B, HIS239A, HIS239B, HIS242A, HIS242B, HIS312A, HIS312B, HIS375A, HIS375B, ILE101B, ILE343A, ILE348A, ILE348B, LEU110A, LEU110B, LEU112A, LEU112B, LEU119A, LEU119B, LEU120A, LEU120B, LEU137A, LEU137B, LEU175A, LEU175B, LEU244A, LEU244B, LEU285A, LEU285B, LEU321A, LEU321B, LEU322A, LEU322B, LEU355A, LEU355B, LYS118A, LYS118B, LYS176A, LYS176B, LYS324A, LYS324B, LYS326A, LYS326B, MET347A, MET347B, MET349A, MET349B, PHE102B, PHE282A, PHE282B, PRO121A, PRO121B, PRO245A, PRO245B, PRO311A, PRO311B, PRO346A, PRO346B, SER307A, SER307B, THR237A, THR237B, THR238A, THR238B, THR54A, THR57A, THR57B, TRP116A, TRP116B, TRP309A, TRP309B, TRP310A, TRP310B, TYR289A, TYR289B, TYR308B, TYR52A, TYR52B, VAL320A, VAL320B
• A-D: ALA104D, LYS176A, SER103D
• B-D: ALA104D, ALA266B, ALA72D, ARG174B, ARG48D, ARG70D, ASP100D, ASP270B, ASP99D, GLN256B, GLN64D, GLN66D, GLN69D, GLN78D, GLN82D, GLU167B, GLU173B, GLU193B, GLU257B, GLU29D, GLY73D, ILE168B, ILE169B, ILE183B, ILE265B, ILE71D, LEU23D, LEU252B, LEU258B, LEU259B, LEU261B, LYS166B, LYS171B, LYS263B, LYS47D, MET68D, PHE102D, PHE32D, PRO260B, PRO267B, SER103D, SER67D, THR31D, THR74D, THR80D, THR81D, TRP170B, TRP77D, TRP79D, VAL262B, VAL264B, VAL6D, VAL76D
• C-D: ALA241C, ALA241D, ALA248C, ALA248D, ALA351C, ALA351D, ALA354C, ALA354D, ALA357C, ALA357D, ARG109C, ARG109D, ARG113C, ARG113D, ARG117C, ARG117D, ARG174C, ARG174D, ARG240C, ARG240D, ARG313C, ARG313D, ARG350C, ARG350D, ASN247C, ASN247D, ASN352C, ASN352D, ASP236C, ASP236D, ASP249C, ASP249D, ASP58D, CYS246C, CYS246D, GLN316C, GLN316D, GLN317C, GLN317D, GLN353C, GLN353D, GLN358C, GLU111C, GLU111D, GLU114C, GLU114D, GLU243C, GLU243D, GLU318C, GLU318D, GLU323C, GLU323D, GLU345C, GLU345D, GLY115C, GLY115D, GLY136C, GLY138C, GLY138D, GLY314C, GLY314D, GLY315C, GLY315D, GLY319C, GLY319D, HIS139C, HIS139D, HIS239C, HIS239D, HIS242C, HIS242D, HIS293C, HIS312C, HIS312D, HIS375C, HIS375D, ILE348C, ILE348D, ILE94C, ILE94D, LEU110C, LEU110D, LEU112C, LEU112D, LEU119C, LEU119D, LEU120C, LEU120D, LEU137C, LEU137D, LEU175C, LEU175D, LEU244C, LEU244D, LEU252C, LEU252D, LEU285C, LEU285D, LEU321C, LEU321D, LEU322C, LEU322D, LEU355C, LEU355D, LYS118C, LYS118D, LYS176C, LYS176D, LYS324C, LYS324D, LYS326C, LYS326D, MET347C, MET347D, MET349C, MET349D, PHE102C, PHE102D, PHE250C, PHE282C, PHE282D, PRO121C, PRO121D, PRO245C, PRO245D, PRO311C, PRO311D, PRO346C, PRO346D, SER281D, SER307C, SER307D, THR237C, THR237D, THR238C, THR238D, THR54D, THR57C, THR57D, TRP116C, TRP116D, TRP309C, TRP309D, TRP310C, TRP310D, TYR289C, TYR289D, TYR308C, TYR308D, TYR52C, TYR52D, VAL320C, VAL320D