2C94

lumazine synthase from mycobacterium tuberculosis bound to 3-(1,3,7-trihydro-9-d-ribityl-2,6,8-purinetrione-7-yl) 1,1 difluoropentane-1-phosphate

• Total interactions analyzed: 10
• Total true interactions: 10
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 111
  • Norm. En. per Res.: -2.8943
• Hub Node: A(4)

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	-15.5061	-13.6386	-292.126	-321.2707	111	6	6	12239	3	18	18
A-C	0.0	0.0	-0.004	-0.004	5	0	0	6	0	0	4
A-D	0.0	0.0	-0.001	-0.001	2	0	0	3	0	0	4
A-E	-19.59	-15.5599	-274.498	-309.6479	110	7	6	11981	3	17	17
B-C	-10.963	-15.1291	-266.0	-292.0922	106	6	7	11715	3	19	19
B-D	0.0	0.0	-0.0066	-0.0066	5	0	0	10	0	0	4
B-E	0.0	0.0	-0.0033	-0.0033	5	0	0	5	0	0	3
C-D	-20.2483	-17.3142	-271.075	-308.6374	107	5	6	11782	3	19	19
C-E	0.0	0.0	-0.0054	-0.0054	5	0	0	7	0	0	3
D-E	-22.7089	-10.4657	-261.286	-294.4606	106	7	6	11553	3	18	18

Interface residues

• A-B: ALA113B, ALA125B, ALA140B, ALA142B, ALA145B, ALA146B, ALA148B, ALA150B, ALA158B, ALA21A, ALA66A, ALA70A, ALA75B, ALA96A, ALA96B, ARG103A, ARG103B, ARG128B, ARG154B, ARG157B, ARG55A, ARG71A, ARG84B, ASN114B, ASN120B, ASN72A, ASP107A, ASP107B, ASP127B, ASP74B, ASP91A, ASP91B, ASP95A, ASP95B, CYS94A, CYS94B, GLN124B, GLN141B, GLN67A, GLN86A, GLN99A, GLN99B, GLU136B, GLU155B, GLU61A, GLU68A, GLY100A, GLY100B, GLY115B, GLY58A, GLY80B, GLY85A, HIS73A, HIS89A, ILE112B, ILE60A, ILE62A, ILE83B, LEU101A, LEU101B, LEU106B, LEU117B, LEU147B, LEU153B, LEU156B, LEU35B, LEU57A, LEU69A, LYS138B, PHE90A, PHE90B, PRO111B, PRO63A, PRO88A, SER105A, SER105B, SER108B, SER109B, SER26A, THR102A, THR102B, THR110B, THR118B, THR119B, THR121B, THR143B, THR149B, THR152B, THR52A, THR87A, THR98A, THR98B, TRP27A, TYR92A, TYR92B, VAL104A, VAL104B, VAL116B, VAL144B, VAL23A, VAL53A, VAL54A, VAL56A, VAL64A, VAL65A, VAL81B, VAL82B, VAL93A, VAL93B, VAL97A, VAL97B
• A-C: ARG103A, GLN99A, GLN99C, LEU106C, THR102C
• A-D: ARG103D, LEU106A
• A-E: ALA113A, ALA125A, ALA142A, ALA145A, ALA146A, ALA148A, ALA150A, ALA158A, ALA21E, ALA66E, ALA70E, ALA75A, ALA96A, ALA96E, ARG103A, ARG103E, ARG128A, ARG154A, ARG157A, ARG55E, ARG71E, ARG84A, ASN114A, ASN120A, ASN72E, ASP107A, ASP107E, ASP127A, ASP74A, ASP91A, ASP91E, ASP95A, ASP95E, CYS94A, CYS94E, GLN124A, GLN141A, GLN67E, GLN86E, GLN99A, GLN99E, GLU136A, GLU155A, GLU61E, GLU68E, GLY100A, GLY100E, GLY115A, GLY58E, GLY80A, GLY85E, HIS73E, HIS89E, ILE112A, ILE60E, ILE62E, ILE83A, LEU101A, LEU101E, LEU106A, LEU117A, LEU147A, LEU153A, LEU156A, LEU35A, LEU57E, LEU69E, LYS138A, PHE90A, PHE90E, PRO111A, PRO63E, PRO88E, SER105A, SER105E, SER108A, SER109A, SER26E, THR102A, THR102E, THR110A, THR118A, THR119A, THR121A, THR143A, THR149A, THR152A, THR52E, THR87E, THR98A, THR98E, TRP27E, TYR92A, TYR92E, VAL104A, VAL104E, VAL116A, VAL144A, VAL23E, VAL53E, VAL54E, VAL56E, VAL64E, VAL65E, VAL81A, VAL82A, VAL93A, VAL93E, VAL97A, VAL97E
• B-C: ALA113C, ALA125C, ALA142C, ALA145C, ALA146C, ALA148C, ALA150C, ALA158C, ALA21B, ALA66B, ALA70B, ALA75C, ALA96B, ALA96C, ARG103B, ARG103C, ARG128C, ARG154C, ARG157C, ARG55B, ARG71B, ARG84C, ASN114C, ASN120C, ASN72B, ASP107B, ASP107C, ASP127C, ASP74C, ASP91B, ASP91C, ASP95B, ASP95C, CYS94B, CYS94C, GLN124C, GLN141C, GLN67B, GLN86B, GLN99B, GLN99C, GLU136C, GLU155C, GLU61B, GLU68B, GLY100B, GLY100C, GLY115C, GLY58B, GLY85B, HIS73B, HIS89B, ILE112C, ILE60B, ILE62B, ILE83C, LEU101B, LEU101C, LEU106C, LEU117C, LEU147C, LEU153C, LEU156C, LEU57B, LEU69B, LYS138C, PHE90B, PHE90C, PRO111C, PRO63B, PRO88B, SER105B, SER105C, SER108C, SER109C, THR102B, THR102C, THR110C, THR118C, THR119C, THR121C, THR143C, THR149C, THR152C, THR52B, THR87B, THR98B, THR98C, TRP27B, TYR92B, TYR92C, VAL104B, VAL104C, VAL116C, VAL144C, VAL23B, VAL53B, VAL54B, VAL56B, VAL64B, VAL65B, VAL82C, VAL93B, VAL93C, VAL97B, VAL97C
• B-D: ARG103B, GLN99B, GLN99D, LEU106D, THR102D
• B-E: ARG103E, GLN99B, GLN99E, LEU106B, THR102B
• C-D: ALA113D, ALA125D, ALA140D, ALA142D, ALA145D, ALA146D, ALA148D, ALA150D, ALA158D, ALA21C, ALA66C, ALA70C, ALA75D, ALA96C, ALA96D, ARG103C, ARG103D, ARG128D, ARG154D, ARG157D, ARG55C, ARG71C, ARG84D, ASN114D, ASN120D, ASN72C, ASP107C, ASP107D, ASP127D, ASP74D, ASP91C, ASP91D, ASP95C, ASP95D, CYS94C, CYS94D, GLN124D, GLN141D, GLN67C, GLN86C, GLN99C, GLN99D, GLU136D, GLU155D, GLU61C, GLU68C, GLY100C, GLY100D, GLY115D, GLY58C, GLY85C, HIS73C, HIS89C, ILE112D, ILE60C, ILE62C, ILE83D, LEU101C, LEU101D, LEU106D, LEU117D, LEU147D, LEU153D, LEU156D, LEU57C, LEU69C, LYS138D, PHE90C, PHE90D, PRO111D, PRO63C, PRO88C, SER105C, SER105D, SER108D, SER109D, THR102C, THR102D, THR110D, THR118D, THR119D, THR121D, THR143D, THR149D, THR152D, THR52C, THR87C, THR98C, THR98D, TRP27C, TYR92C, TYR92D, VAL104C, VAL104D, VAL116D, VAL144D, VAL23C, VAL53C, VAL54C, VAL56C, VAL64C, VAL65C, VAL82D, VAL93C, VAL93D, VAL97C, VAL97D
• C-E: ARG103C, GLN99C, GLN99E, LEU106E, THR102E
• D-E: ALA113E, ALA125E, ALA140E, ALA142E, ALA145E, ALA146E, ALA148E, ALA150E, ALA158E, ALA21D, ALA66D, ALA75E, ALA96D, ALA96E, ARG103D, ARG103E, ARG128E, ARG154E, ARG157E, ARG55D, ARG71D, ARG84E, ASN114E, ASN120E, ASN72D, ASP107D, ASP107E, ASP127E, ASP74E, ASP91D, ASP91E, ASP95D, ASP95E, CYS94D, CYS94E, GLN124E, GLN141E, GLN67D, GLN86D, GLN99D, GLN99E, GLU136E, GLU155E, GLU61D, GLU68D, GLY100D, GLY100E, GLY115E, GLY58D, GLY85D, HIS73D, HIS89D, ILE112E, ILE60D, ILE62D, ILE83E, LEU101D, LEU101E, LEU106E, LEU117E, LEU147E, LEU153E, LEU156E, LEU57D, LEU69D, LYS138E, PHE90D, PHE90E, PRO111E, PRO63D, PRO88D, SER105D, SER105E, SER108E, SER109E, THR102D, THR102E, THR110E, THR118E, THR119E, THR121E, THR143E, THR149E, THR152E, THR52D, THR87D, THR98D, THR98E, TRP27D, TYR92D, TYR92E, VAL104D, VAL104E, VAL116E, VAL144E, VAL23D, VAL53D, VAL54D, VAL56D, VAL64D, VAL65D, VAL82E, VAL93D, VAL93E, VAL97D, VAL97E