3R5X

crystal structure of d-alanine--d-alanine ligase from bacillus anthracis complexed with atp

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 124
  • Norm. En. per Res.: -2.6557
• 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	-57.9817	-81.8478	-189.477	-329.3066	124	5	4	9674	8	58	69
A-C	0.0	0.0	-0.6976	-0.6976	6	0	0	104	0	2	3
B-D	0.0	0.0	-0.1548	-0.1548	2	0	0	10	0	3	2
C-D	-26.4601	-68.5926	-176.094	-271.1467	132	6	8	9471	6	45	52

Interface residues

• A-B: ALA238A, ALA238B, ARG103A, ARG103B, ASN138A, ASN138B, ASN85A, ASN85B, ASN96A, ASN96B, ASP111A, ASP111B, ASP166A, ASP166B, ASP45A, ASP45B, ASP67A, ASP67B, ASP94A, ASP94B, CYS92A, CYS92B, GLN71A, GLN71B, GLU105A, GLU105B, GLU114A, GLU114B, GLU119A, GLU164A, GLU168A, GLU168B, GLU301A, GLU301B, GLU302A, GLU302B, GLU42A, GLU42B, GLU48A, GLU48B, GLU66A, GLU66B, GLU75A, GLU75B, GLY106A, GLY106B, GLY303A, GLY303B, GLY68A, GLY68B, GLY72A, GLY72B, GLY90A, GLY90B, ILE101A, ILE101B, ILE113B, ILE47A, ILE47B, ILE91A, ILE91B, ILE97A, ILE97B, LEU102A, LEU102B, LEU239A, LEU239B, LEU46A, LEU46B, LEU74A, LEU74B, LEU77A, LEU77B, LEU87A, LEU87B, LYS100A, LYS100B, LYS117A, LYS117B, LYS237A, LYS237B, LYS240A, LYS240B, LYS300A, LYS300B, LYS43A, LYS43B, LYS51B, LYS63A, LYS63B, LYS95A, LYS95B, LYS99A, LYS99B, SER139B, SER167A, SER167B, SER76A, SER76B, SER88A, SER88B, SER89A, SER89B, SER98A, SER98B, THR109A, THR109B, THR116A, THR116B, THR69A, THR69B, THR73A, THR73B, TRP112A, TRP112B, TRP165A, TRP165B, TYR104A, TYR104B, TYR64A, TYR64B, VAL298B, VAL70A, VAL70B
• A-C: ASN-1A, ASN41C, ASP45C, GLU48C, LYS49C, SER-2A
• B-D: GLU164B, GLU34D
• C-D: ALA234C, ALA234D, ALA238C, ALA238D, ARG103C, ARG103D, ASN138C, ASN138D, ASN85D, ASN96C, ASN96D, ASP111C, ASP111D, ASP166C, ASP166D, ASP45C, ASP45D, ASP67C, ASP67D, ASP94C, ASP94D, CYS92C, CYS92D, GLN71C, GLN71D, GLU105C, GLU105D, GLU114C, GLU114D, GLU119C, GLU119D, GLU125D, GLU168C, GLU168D, GLU301C, GLU301D, GLU302C, GLU302D, GLU42C, GLU42D, GLU48C, GLU48D, GLU66C, GLU66D, GLU75C, GLU75D, GLY106C, GLY303C, GLY303D, GLY68C, GLY68D, GLY72C, GLY72D, GLY78C, GLY90C, GLY90D, ILE101C, ILE101D, ILE107C, ILE107D, ILE113C, ILE113D, ILE47C, ILE47D, ILE91C, ILE91D, ILE97C, ILE97D, LEU102C, LEU102D, LEU239C, LEU239D, LEU46C, LEU46D, LEU74C, LEU74D, LEU77C, LEU77D, LEU87C, LEU87D, LYS100C, LYS100D, LYS117C, LYS117D, LYS237C, LYS237D, LYS240C, LYS240D, LYS300C, LYS300D, LYS43C, LYS43D, LYS51C, LYS63D, LYS95C, LYS95D, LYS99C, LYS99D, PHE304C, PHE304D, PRO110C, PRO110D, SER139D, SER167C, SER167D, SER76C, SER76D, SER88C, SER88D, SER89C, SER89D, SER98C, SER98D, THR109C, THR109D, THR116C, THR116D, THR69C, THR69D, THR73C, THR73D, TRP112C, TRP112D, TRP165C, TRP165D, TYR104C, TYR104D, TYR64C, TYR64D, VAL298D, VAL70C, VAL70D