3CWA

crystal structure of an alka host/guest complex 8oxoguanine:cytosine base pair

• Total interactions analyzed: 28
• Total true interactions: 2
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 128
  • Norm. En. per Res.: -2.1444
• 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-D	-29.1437	-31.8276	-213.517	-274.4883	128	7	13	10058	3	16	18
B-C	-35.6171	-30.2081	-213.724	-279.5492	132	8	11	9880	3	16	16

Interface residues

• A-D: ALA113A, ALA113D, ALA186A, ALA186D, ALA188A, ALA188D, ALA189A, ALA189D, ALA205A, ALA205D, ALA71A, ALA71D, ALA72A, ALA72D, ALA76A, ALA76D, ARG80A, ARG80D, ASN187A, ASN187D, ASN5A, ASN5D, ASN87A, ASN87D, ASP112A, ASP112D, ASP201A, ASP201D, ASP83A, ASP83D, CYS74A, CYS74D, CYS86A, CYS86D, GLN159A, GLN159D, GLN204A, GLN204D, GLN229A, GLN7A, GLN7D, GLN85A, GLN85D, GLU191A, GLU191D, GLU203A, GLU203D, GLU43A, GLU43D, GLU68A, GLU68D, GLU73A, GLU73D, GLY192A, GLY192D, GLY200A, GLY200D, GLY42A, GLY42D, ILE198A, ILE198D, ILE61A, ILE61D, ILE90A, ILE90D, LEU190A, LEU190D, LEU194A, LEU194D, LEU209A, LEU209D, LEU4A, LEU4D, LEU67D, LEU75A, LEU75D, LEU84A, LEU84D, LYS207A, LYS207D, LYS231A, LYS231D, LYS77A, LYS77D, MET196A, MET196D, MET206A, MET206D, MET78A, MET78D, PHE114D, PRO158A, PRO158D, PRO195A, PRO195D, PRO199A, PRO199D, PRO262A, PRO69A, PRO69D, SER79A, SER79D, THR157D, THR193A, THR193D, THR197A, THR197D, THR208A, THR208D, THR3A, THR3D, THR58A, TRP228A, TRP228D, TRP263A, TRP263D, TRP6A, TRP6D, TYR2A, TYR2D, TYR44A, TYR44D, VAL202A, VAL202D, VAL41A, VAL41D, VAL70A, VAL70D
• B-C: ALA113B, ALA113C, ALA186B, ALA186C, ALA188B, ALA188C, ALA189B, ALA189C, ALA205B, ALA205C, ALA71B, ALA71C, ALA72B, ALA72C, ALA76B, ALA76C, ARG80B, ARG80C, ASN187B, ASN187C, ASN5B, ASN5C, ASN87B, ASN87C, ASP112B, ASP112C, ASP201B, ASP201C, ASP83B, ASP83C, CYS74B, CYS74C, CYS86B, CYS86C, GLN159B, GLN159C, GLN204B, GLN204C, GLN229B, GLN229C, GLN7B, GLN7C, GLN85B, GLN85C, GLU191B, GLU191C, GLU203B, GLU203C, GLU43B, GLU43C, GLU68B, GLU68C, GLU73B, GLU73C, GLY192B, GLY192C, GLY200B, GLY200C, GLY42B, GLY42C, ILE198B, ILE198C, ILE61B, ILE61C, ILE90B, ILE90C, LEU190B, LEU190C, LEU194B, LEU194C, LEU209B, LEU209C, LEU4B, LEU4C, LEU75B, LEU75C, LEU84B, LEU84C, LYS207B, LYS207C, LYS231B, LYS231C, LYS77B, LYS77C, MET196B, MET196C, MET1C, MET206B, MET206C, MET78B, MET78C, PHE114B, PHE114C, PRO158B, PRO158C, PRO195B, PRO195C, PRO199B, PRO199C, PRO69B, PRO69C, SER79B, SER79C, THR157B, THR157C, THR193B, THR193C, THR197B, THR197C, THR208B, THR208C, THR3B, THR3C, THR58B, TRP228B, TRP228C, TRP263B, TRP263C, TRP6B, TRP6C, TYR266B, TYR266C, TYR2B, TYR2C, TYR44B, TYR44C, VAL202B, VAL202C, VAL41B, VAL41C, VAL70B, VAL70C