3DP8

structural characterization of a putative endogenous metal chelator in the periplasmic nickel transporter nika (nickel butane-1,2,4- tricarboxylate form)

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 90
  • Norm. En. per Res.: -2.1858
• Hub Node: A(1)

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	-6.7509	5.7809	-293.827	-294.7969	161	10	1	11658	0	28	32
B-C	-32.0366	3.1793	-167.868	-196.7253	90	13	5	7331	0	38	31

Interface residues

• A-B: ALA230A, ALA230B, ALA237A, ALA237B, ALA295A, ALA295B, ALA301A, ALA301B, ALA400A, ALA42A, ALA42B, ALA449A, ALA449B, ALA486A, ALA486B, ARG231A, ARG231B, ARG447A, ARG447B, ARG452A, ARG452B, ASN235A, ASN235B, ASN302A, ASN302B, ASN482A, ASN482B, ASP280B, ASP291A, ASP43A, ASP43B, ASP443A, ASP443B, ASP453A, ASP453B, GLN234A, GLN234B, GLN241A, GLN241B, GLN244A, GLN244B, GLN287A, GLN287B, GLN288A, GLN288B, GLN309A, GLN41A, GLN41B, GLN446A, GLN446B, GLN448A, GLN448B, GLN496A, GLN496B, GLU247A, GLU247B, GLU444A, GLU444B, GLU479A, GLU479B, GLY285A, GLY285B, GLY304A, GLY304B, GLY44A, GLY44B, GLY481A, GLY481B, HIS239A, HIS239B, HIS442A, ILE246A, ILE246B, ILE470B, ILE47A, ILE47B, ILE483A, ILE483B, LEU242A, LEU242B, LEU303A, LEU303B, LEU305A, LEU305B, LEU480A, LEU480B, LYS276A, LYS276B, LYS306A, LYS306B, LYS39B, LYS477A, LYS477B, LYS498A, LYS498B, MET472B, MET473A, MET473B, PHE229A, PHE229B, PHE232A, PHE232B, PRO236A, PRO236B, PRO245A, PRO245B, PRO296A, PRO296B, PRO299A, PRO299B, PRO307A, PRO307B, PRO404B, PRO478A, PRO478B, PRO484A, PRO484B, PRO487A, PRO487B, PRO499A, PRO499B, SER233A, SER233B, SER243A, SER243B, SER297A, SER297B, SER45A, SER45B, SER471A, SER471B, SER476A, SER476B, THR240A, THR240B, THR286A, THR286B, THR445A, THR445B, THR456A, THR456B, TYR238A, TYR238B, TYR284B, TYR300A, TYR300B, TYR451A, TYR451B, TYR469A, TYR469B, TYR485A, TYR485B, VAL289A, VAL289B, VAL298A, VAL298B, VAL474A, VAL474B, VAL475A, VAL475B, VAL500B
• B-C: ALA256B, ALA256C, ALA258B, ALA258C, ALA322B, ALA426B, ALA426C, ARG266B, ARG266C, ARG341B, ARG341C, ARG389B, ARG389C, ARG457B, ARG457C, ASN254B, ASN254C, ASN261B, ASN261C, ASN336B, ASN336C, ASP387B, ASP387C, ASP427B, ASP427C, ASP432B, ASP432C, ASP453B, ASP453C, ASP460C, GLN338B, GLN338C, GLN420B, GLN420C, GLN422B, GLN422C, GLN423B, GLN423C, GLU262B, GLU262C, GLU334B, GLU334C, GLU434B, GLU434C, GLU461B, GLU461C, GLY323B, GLY337B, GLY337C, GLY388B, GLY388C, GLY424B, GLY424C, ILE431B, ILE431C, LEU263B, LEU263C, LEU340B, LEU340C, LEU425B, LEU425C, LEU430B, LEU430C, LYS257B, LYS257C, LYS335B, LYS335C, LYS428B, LYS428C, LYS433B, LYS433C, PHE419B, PHE419C, PRO259B, PRO259C, PRO339B, PRO339C, PRO414B, PRO414C, PRO429B, PRO429C, THR255B, THR255C, THR260B, THR260C, THR456C, TRP324B, TRP324C, VAL265B, VAL265C