3O6T

mycobacterium tuberculosis thioredoxin c c40s mutant in complex with quinol inhibitor pmx464

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 53
  • Norm. En. per Res.: -2.2965
• 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	-10.5104	0.0	-92.1769	-102.6873	51	3	5	4139	0	4	5
A-C	0.0	28.1672	-3.5418	24.6254	10	0	0	367	0	14	11
A-D	-24.2856	0.0	-118.443	-142.7286	64	10	1	5543	0	12	14
B-C	0.0	0.0	-147.464	-147.464	65	6	1	5539	0	12	14
B-D	0.0	0.0	-7.2022	-7.2022	14	0	0	594	0	0	2
C-D	-25.1137	1.2715	-97.8705	-121.7127	53	10	5	4394	0	5	6

Interface residues

• A-B: ALA34A, ALA34B, ALA72A, ALA72B, ALA98A, ARG73A, ARG73B, ARG94A, ASN68B, ASN74A, ASN74B, ASP64B, ASP66B, CYS37A, CYS37B, GLN76A, GLN76B, GLU107A, GLU70B, GLY38B, GLY97A, ILE80A, ILE80B, ILE95A, LYS93A, LYS99A, PHE32B, PHE75A, PRO39A, PRO69B, PRO81A, PRO81B, SER40A, SER79A, SER79B, THR35B, THR67B, THR71B, THR82A, THR82B, TRP33B, TRP36A, TRP36B, VAL65A, VAL65B, VAL77A, VAL77B, VAL78A, VAL78B, VAL96A, VAL96B
• A-C: ARG106A, ARG106C, ASP110A, ASP110C, GLU107A, GLU107C, LYS93A, LYS93C, SER109A, SER109C
• A-D: ALA15A, ALA15D, ALA18A, ALA18D, ALA72A, ALA72D, ARG73A, ARG73D, ARG94A, ARG94D, ASN74A, ASN74D, ASP14A, ASP14D, ASP88A, ASP88D, GLN76A, GLN76D, GLN90A, GLN90D, GLU70A, GLU70D, GLY89A, GLY89D, ILE84A, ILE84D, LEU22A, LEU22D, LEU63A, LEU85A, LYS87A, LYS87D, LYS93A, LYS93D, PHE17A, PHE17D, PHE32A, PHE32D, PHE75A, PHE75D, PHE86A, PHE86D, PRO69A, PRO69D, PRO91A, PRO91D, SER23A, SER23D, THR13A, THR13D, THR19A, THR19D, THR71A, THR71D, THR82D, VAL111A, VAL111D, VAL21A, VAL77A, VAL77D, VAL78A, VAL78D, VAL92A, VAL92D
• B-C: ALA15B, ALA15C, ALA18B, ALA18C, ALA72B, ALA72C, ARG73B, ARG73C, ARG94B, ARG94C, ASN74B, ASN74C, ASP14B, ASP14C, ASP88B, ASP88C, GLN76B, GLN76C, GLN90B, GLN90C, GLU70B, GLU70C, GLY89B, GLY89C, ILE84B, ILE84C, LEU22B, LEU22C, LEU63C, LEU85B, LEU85C, LYS87B, LYS87C, LYS93B, LYS93C, PHE17B, PHE17C, PHE32B, PHE32C, PHE75B, PHE75C, PHE86B, PHE86C, PRO69B, PRO91B, PRO91C, SER23B, SER23C, THR13B, THR13C, THR19B, THR19C, THR71B, THR71C, THR82C, VAL111B, VAL111C, VAL21B, VAL21C, VAL77B, VAL77C, VAL78B, VAL78C, VAL92B, VAL92C
• B-D: ARG73B, ARG73D, ARG94B, ARG94D, GLN76B, GLN76D, PHE75B, PHE75D, SER79B, SER79D, VAL77B, VAL77D, VAL78B, VAL78D
• C-D: ALA34C, ALA34D, ALA72C, ALA72D, ALA98C, ARG73C, ARG73D, ARG94C, ASN68D, ASN74D, ASP14D, ASP64D, ASP66C, ASP66D, CYS37C, CYS37D, GLN76C, GLN76D, GLU107C, GLU70D, GLY97C, ILE80C, ILE80D, ILE95C, LEU63D, LYS93C, LYS99C, PHE32D, PHE75C, PRO39C, PRO69D, PRO81C, PRO81D, SER40C, SER40D, SER79C, SER79D, THR35D, THR67D, THR71D, THR82C, THR82D, TRP33D, TRP36C, TRP36D, VAL65C, VAL65D, VAL77C, VAL77D, VAL78C, VAL78D, VAL96C, VAL96D