1RJ4

structure of a cell wall invertase inhibitor from tobacco in complex with cd2+

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 81
  • Norm. En. per Res.: -2.6544
• Hub Node: A(3)

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	-42.2769	-25.4099	-147.321	-215.0077	81	6	2	6228	2	26	19
A-C	-26.7178	-1.9303	-138.267	-166.915	71	4	5	5402	2	31	31
A-D	-35.9855	5.0103	-121.138	-152.1132	63	11	1	6052	0	4	11
B-D	0.0	0.0	-0.1165	-0.1165	8	0	0	47	0	2	2

Interface residues

• A-B: ALA127A, ALA127B, ALA131A, ALA131B, ALA141A, ALA141B, ARG140A, ARG140B, ARG144A, ARG144B, ASN10A, ASN10B, ASN129A, ASN129B, ASN13A, ASN13B, ASN1A, ASN2A, ASN2B, ASP137A, ASP137B, CYS17A, CYS17B, CYS8A, CYS8B, GLN112A, GLN112B, GLN15A, GLN15B, GLU113A, GLU115A, GLU115B, GLU116A, GLU116B, GLU134A, GLU134B, GLU5A, GLU5B, GLY109B, GLY120A, GLY120B, HIS133A, HIS133B, ILE130A, ILE130B, ILE32A, LEU135A, LEU135B, LEU16A, LEU16B, LEU18A, LEU18B, LEU3A, LYS119A, LYS119B, LYS122A, LYS122B, LYS9A, LYS9B, PHE118A, PHE118B, PRO12A, PRO12B, SER108A, SER108B, SER121A, SER121B, SER123A, SER123B, SER126A, SER126B, THR11A, THR11B, THR6A, THR6B, THR7A, THR7B, TYR14A, TYR14B, VAL138A, VAL138B
• A-C: ALA74A, ALA74C, ALA83A, ALA83C, ALA88A, ALA88C, ALA91A, ALA91C, ARG58A, ARG58C, ASN72A, ASN72C, ASP102A, ASP102C, ASP110A, ASP110C, ASP96A, ASP96C, CYS73A, CYS73C, GLU113A, GLU113C, GLU116A, GLU116C, GLU87A, GLU87C, GLU90A, GLU90C, GLY68A, GLY68C, GLY95A, ILE80A, ILE80C, ILE89A, ILE89C, LEU81A, LEU81C, LEU85A, LEU85C, LYS119C, LYS67A, LYS67C, LYS71A, LYS71C, LYS78A, LYS78C, LYS94A, LYS94C, LYS98A, LYS98C, PHE118A, PHE118C, PHE75A, PHE75C, PHE99A, PHE99C, PRO69A, PRO69C, PRO86A, PRO86C, SER76A, SER76C, SER84A, SER84C, THR82A, THR82C, THR93A, TYR117A, TYR117C, VAL79A, VAL79C
• A-D: ALA127A, ALA127D, ALA131D, ALA50A, ALA64A, ALA64D, ALA65A, ALA65D, ARG58A, ASN61A, ASN61D, GLN49A, GLN49D, GLU115A, GLU115D, GLY120A, GLY120D, HIS59A, HIS59D, ILE130D, ILE54A, ILE54D, LEU128A, LEU128D, LEU57A, LEU57D, LEU70A, LEU70D, LYS119A, LYS119D, LYS122A, LYS122D, LYS46A, LYS46D, LYS56A, LYS56D, LYS67D, PHE118A, PHE118D, PHE125A, PHE125D, PRO124A, PRO124D, PRO62A, PRO62D, PRO63A, PRO63D, PRO69A, SER121A, SER121D, SER123A, SER123D, SER126A, SER126D, SER55A, SER60A, SER60D, THR53A, THR53D, TRP66A, TRP66D, VAL52A, VAL52D
• B-D: GLN15B, GLU5B, GLY120D, LYS119D, LYS122D, LYS9B, SER121D, TYR14B