3QU2

crystal structure of pyrophosphatase from bacteroides thetaiotaomicron, a closed cap conformation

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 68
  • Norm. En. per Res.: -2.21
• 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	-15.2515	29.9936	-100.308	-85.5659	83	1	0	5042	0	35	34
A-D	-15.5134	27.3021	-162.067	-150.2783	68	3	1	6372	0	4	13
B-C	0.0	26.6351	-162.537	-135.9019	66	2	1	6336	0	4	13
C-D	-9.9778	35.7577	-98.7454	-72.9655	82	0	0	5023	0	34	34

Interface residues

• A-B: ALA164A, ALA164B, ALA179A, ALA179B, ALA183A, ALA183B, ALA52B, ARG49A, ARG49B, ARG61A, ARG61B, ASN149A, ASN149B, ASN56A, ASN56B, ASP202A, ASP202B, GLN60A, GLN60B, GLN69B, GLU151A, GLU151B, GLU178A, GLU178B, GLU42A, GLU42B, GLU62A, GLU62B, GLU66A, GLU66B, GLY146A, GLY180A, GLY180B, GLY184A, GLY184B, GLY64A, GLY64B, HIS181A, HIS181B, HIS46A, HIS46B, ILE185A, ILE185B, ILE57A, ILE57B, LEU154A, LEU154B, LEU157A, LEU157B, LEU162A, LEU162B, LEU175A, LEU175B, LEU63A, LEU63B, LYS144A, LYS144B, LYS158A, LYS158B, LYS163A, LYS163B, LYS182A, LYS182B, LYS65A, LYS65B, MET155A, MET155B, MET45A, PHE59A, PHE59B, PRO148A, PRO148B, PRO150A, PRO150B, PRO152A, PRO152B, SER53A, SER53B, TYR145A, TYR145B, TYR153A, VAL58A, VAL58B
• A-D: ALA203A, ALA203D, ALA205A, ALA205D, ASN191A, ASN191D, ASP196A, ASP196D, ASP202A, ASP202D, ASP206A, ASP206D, ASP217A, ASP217D, ASP220A, ASP220D, CYS216A, CYS216D, GLN198A, GLN198D, GLN213A, GLN213D, GLY197A, GLY197D, GLY204A, GLY204D, GLY94A, GLY94D, ILE188A, ILE188D, ILE222A, ILE222D, LEU195A, LEU200A, LEU200D, LEU201A, LEU201D, LEU207A, LEU207D, LEU208A, LEU208D, LEU215A, LEU215D, LEU224A, LEU224D, MET212A, MET212D, MET223A, MET223D, PHE186D, PHE209A, PHE209D, PRO210A, PRO210D, PRO93A, PRO93D, SER211A, SER211D, SER218A, SER218D, THR214A, THR214D, THR221A, THR221D, TRP219A, TRP219D, VAL199A, VAL199D
• B-C: ALA203B, ALA203C, ALA205B, ALA205C, ASN191B, ASN191C, ASP196B, ASP196C, ASP202B, ASP202C, ASP206B, ASP206C, ASP217B, ASP217C, ASP220B, ASP220C, CYS216B, CYS216C, GLN198B, GLN198C, GLN213B, GLN213C, GLU97B, GLY197B, GLY197C, GLY204B, GLY204C, GLY94B, GLY94C, ILE188B, ILE188C, ILE222B, ILE222C, LEU200B, LEU200C, LEU201B, LEU201C, LEU207B, LEU207C, LEU208B, LEU208C, LEU215B, LEU215C, MET212B, MET212C, MET223B, MET223C, PHE186B, PHE209B, PHE209C, PRO210B, PRO210C, PRO93B, PRO93C, SER211B, SER211C, SER218B, SER218C, THR214B, THR214C, THR221B, THR221C, TRP219B, TRP219C, VAL199B, VAL199C
• C-D: ALA164C, ALA164D, ALA179C, ALA179D, ALA183C, ALA183D, ARG49C, ARG49D, ARG61C, ARG61D, ASN149C, ASN149D, ASN56C, ASN56D, ASP202C, ASP202D, GLN60C, GLN60D, GLU151C, GLU151D, GLU178C, GLU178D, GLU42C, GLU42D, GLU62C, GLU62D, GLU66C, GLU66D, GLY180C, GLY180D, GLY184C, GLY184D, GLY64C, GLY64D, HIS181C, HIS181D, HIS46C, HIS46D, ILE185C, ILE185D, ILE57C, ILE57D, LEU154C, LEU154D, LEU157C, LEU157D, LEU162C, LEU162D, LEU175C, LEU175D, LEU63C, LEU63D, LYS144C, LYS144D, LYS158C, LYS158D, LYS163C, LYS163D, LYS182C, LYS182D, LYS65C, LYS65D, MET155C, MET155D, MET45C, MET45D, PHE59C, PHE59D, PRO148C, PRO148D, PRO150C, PRO150D, PRO152C, PRO152D, SER53C, SER53D, TYR145C, TYR145D, TYR153C, TYR153D, VAL58C, VAL58D