3R5R

structure of ddn, the deazaflavin-dependent nitroreductase from mycobacterium tuberculosis involved in bioreductive activation of pa- 824, with co-factor f420

• Total interactions analyzed: 10
• Total true interactions: 4
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 41
  • Norm. En. per Res.: -2.7728
• 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	-10.6812	-16.0188	-76.3424	-103.0424	59	1	0	3875	0	29	24
A-C	-12.4804	4.6849	-56.1034	-63.8989	54	10	4	3706	0	4	12
B-D	-13.772	9.1714	-109.083	-113.6836	41	1	0	3814	2	14	16
C-E	-13.9753	11.9778	-111.301	-113.2986	42	1	0	3868	0	13	15

Interface residues

• A-B: ALA111A, ALA111B, ALA114A, ALA114B, ALA94A, ALA94B, ARG112A, ARG112B, ARG54A, ARG54B, ARG72A, ARG72B, ASN91A, ASN95A, ASN95B, ASP108A, ASP108B, ASP113A, ASP113B, ASP116A, ASP116B, CYS149B, GLU117B, GLU118A, GLU118B, GLU150A, GLU150B, GLY53A, GLY53B, GLY57A, GLY57B, LEU109A, LEU109B, LEU90A, LEU90B, LEU92A, LEU92B, LYS55A, LYS55B, LYS93A, LYS93B, LYS97A, LYS97B, PRO151A, PRO151B, PRO96A, PRO96B, THR110A, THR110B, THR115A, THR115B, THR52A, THR52B, THR56A, TYR89A, VAL148A, VAL148B, VAL98A, VAL98B
• A-C: ALA47A, ALA47C, ARG60A, ARG60C, ASN62A, ASN62C, CB6.425882.88303, GLN101A, GLN101C, GLN99A, ILE102A, ILE102C, ILE44A, ILE44C, LEU48A, LEU48C, LEU49A, LEU49C, LEU64A, LEU64C, LYS103A, LYS103C, LYS104A, LYS104C, LYS43A, LYS43A5, LYS43C, LYS79A, LYS79C, MET87A, PHE66A, PHE66C, PRO45A, PRO45C, PRO59A, PRO59C, PRO63A, PRO63C, SER132A, SER132C, THR50A, THR50C, TYR130A, TYR130C, TYR136A, TYR136C, TYR65A, TYR65C, VAL106A, VAL106C, VAL46A, VAL46C, VAL61A, VAL61C
• B-D: ALA82D, ARG142D, ARG68B, ARG72B, ASP135D, ASP141D, ASP69B, GLN125B, GLN134D, GLN137D, GLU105B, GLU83D, GLY70B, GLY71B, GLY80D, GLY81D, ILE102B, ILE44B, ILE74B, LEU107B, LEU126B, LEU67B, LYS103B, LYS104B, LYS43B, LYS79D, LYS84D, MET129B, PHE66B, PRO151B, PRO45B, SER138D, THR128B, THR140D, THR143D, TRP139D, TYR130B, TYR136D, TYR65B, VAL127D, VAL73B
• C-E: ALA82E, ARG142E, ARG68C, ARG72C, ASP135E, ASP141E, ASP69C, GLN125C, GLN134E, GLN137E, GLU105C, GLU83E, GLY70C, GLY71C, GLY80E, GLY81E, ILE102C, ILE44C, ILE74C, LEU107C, LEU126C, LEU67C, LYS103C, LYS104C, LYS43C, LYS79E, LYS84E, MET129C, PHE66C, PRO131C, PRO131E, PRO45C, SER138E, THR128C, THR140E, THR143E, TRP139E, TYR130C, TYR136E, TYR65C, VAL127E, VAL73C