2I8C

allosteric inhibition of staphylococcus aureus d-alanine:d-alanine ligase revealed by crystallographic studies

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 233
  • Norm. En. per Res.: -3.2125
• 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	-78.8828	-167.3526	-502.272	-748.5074	233	25	20	22757	19	104	108

Interface residues

• A-B: ALA124A, ALA124B, ALA125A, ALA125B, ALA15A, ALA15B, ALA179A, ALA179B, ALA203A, ALA203B, ALA283A, ALA283B, ARG140A, ARG140B, ARG152A, ARG152B, ARG208A, ARG208B, ARG344A, ARG344B, ARG357A, ARG357B, ASN180A, ASN180B, ASN228A, ASN228B, ASN351A, ASN351B, ASN45A, ASN45B, ASN99A, ASN99B, ASP102A, ASP102B, ASP113A, ASP113B, ASP129A, ASP129B, ASP207A, ASP207B, ASP229A, ASP229B, ASP285A, ASP285B, ASP347A, ASP347B, ASP356A, ASP356B, ASP46A, ASP46B, ASP48A, ASP48B, CYS286A, CYS286B, GLN106A, GLN106B, GLN135A, GLN135B, GLN144A, GLN144B, GLN205A, GLN205B, GLN349A, GLN349B, GLN77A, GLN77B, GLU101A, GLU101B, GLU110A, GLU110B, GLU138A, GLU138B, GLU154A, GLU154B, GLU156A, GLU156B, GLU202A, GLU202B, GLU279A, GLU279B, GLU74A, GLU74B, GLY100A, GLY100B, GLY103A, GLY103B, GLY107A, GLY107B, GLY120B, GLY182A, GLY182B, GLY186A, GLY186B, GLY227A, GLY227B, GLY288A, GLY288B, GLY47A, GLY47B, GLY97B, HIS139A, HIS139B, HIS345A, HIS345B, HIS359B, HIS360B, ILE105A, ILE105B, ILE148A, ILE148B, ILE355A, ILE355B, ILE43A, ILE43B, ILE75A, ILE75B, LEU108A, LEU108B, LEU112A, LEU112B, LEU122A, LEU122B, LEU131A, LEU131B, LEU136A, LEU136B, LEU151A, LEU151B, LEU181A, LEU181B, LEU278A, LEU278B, LEU73A, LEU73B, LEU78A, LEU78B, LEU79A, LEU79B, LEU95A, LEU95B, LYS130A, LYS130B, LYS134A, LYS134B, LYS13A, LYS13B, LYS157A, LYS157B, LYS201B, LYS209A, LYS209B, LYS282A, LYS282B, LYS348A, LYS348B, LYS350A, LYS350B, LYS352A, LYS352B, LYS354A, LYS354B, LYS80B, MET128A, MET128B, MET133A, MET133B, PHE109A, PHE109B, PHE137A, PHE137B, PHE150A, PHE150B, PHE204A, PHE204B, PHE206A, PHE206B, PHE281A, PHE281B, PRO115A, PRO178A, PRO178B, PRO231A, PRO231B, PRO98A, PRO98B, SER123A, SER123B, SER126A, SER126B, SER127A, SER127B, SER149A, SER149B, SER14A, SER14B, SER153A, SER153B, SER184A, SER184B, SER188A, SER287A, SER287B, SER358A, SER358B, SER76A, SER76B, THR104A, THR104B, THR284A, THR284B, THR44B, TRP49A, TRP49B, TYR116A, TYR116B, TYR147A, TYR147B, TYR158A, TYR158B, TYR230A, TYR230B, TYR353A, TYR353B, VAL111A, VAL111B, VAL114A, VAL114B, VAL121A, VAL121B, VAL132A, VAL132B, VAL185A, VAL185B