3R5W

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

• Total interactions analyzed: 45
• Total true interactions: 18
• Strongest Interaction:
  • Chains: C-E
  • Int. Res.: 43
  • Norm. En. per Res.: -3.5644
• Hub Node: C(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	-34.7339	-8.1972	-108.308	-151.2391	45	4	0	4018	1	13	17
A-E	-29.056	-10.1519	-106.7	-145.9079	43	2	0	3947	1	13	15
A-M	-8.7805	12.4965	-64.7931	-61.0771	58	11	5	4123	0	4	14
B-D	-38.6737	-1.2412	-105.437	-145.3519	44	6	0	3921	1	14	16
B-L	0.0	0.0	-0.1087	-0.1087	2	0	0	29	0	0	1
B-N	-9.1387	0.0	-64.0085	-73.1472	55	2	5	3679	0	4	14
C-D	-36.139	-6.3332	-105.678	-148.1502	42	4	0	3832	1	13	17
C-E	-36.0802	-11.3495	-105.839	-153.2686	43	4	0	3976	1	14	16
C-K	-5.7071	0.8164	-66.6084	-71.4991	57	0	5	3914	0	4	15
C-O	0.0	0.0	-2.5401	-2.5401	2	0	0	129	0	0	1
D-L	-7.9847	3.0983	-73.6168	-78.5032	59	0	5	4256	0	4	15
E-M	0.0	0.0	-0.0748	-0.0748	2	0	0	27	0	0	1
E-O	-17.5025	0.9472	-67.4977	-84.053	56	2	4	3739	0	4	14
K-L	-27.6531	-10.0454	-106.557	-144.2554	45	2	0	3935	1	13	16
K-O	-37.4543	-11.702	-108.669	-157.8253	46	5	0	4251	1	13	17
L-N	-32.283	-8.045	-109.189	-149.517	44	4	0	3959	1	13	16
M-N	-31.622	11.3935	-106.546	-126.7745	44	2	0	4098	0	14	17
M-O	-24.7116	-7.2077	-109.184	-141.1033	46	2	0	3995	1	13	16

Interface residues

• A-B: ALA82B, ARG142B, ARG68A, ARG72A, ASP135B, ASP141B, ASP69A, CB9.64674-4.82580, GLN125A, GLN134B, GLN137B, GLU105A, GLU83B, GLY70A, GLY71A, GLY80B, GLY81B, ILE102A, ILE44A, ILE74A, LEU107A, LEU126A, LEU67A, LYS103A, LYS104A, LYS43A, LYS43A5, LYS79B, LYS84B, MET129A, PHE66A, PRO131A, PRO131B, PRO151A, PRO45A, SER138B, THR128A, THR140B, THR143B, TRP139B, TYR130A, TYR136B, TYR65A, VAL127B, VAL73A
• A-E: ALA82A, ARG142A, ARG68E, ARG72E, ASP135A, ASP141A, ASP69E, GLN125E, GLN134A, GLN137A, GLU105E, GLU83A, GLY70E, GLY71E, GLY80A, GLY81A, ILE102E, ILE44E, ILE74E, LEU107E, LEU126E, LEU67E, LYS103E, LYS104E, LYS43E, LYS79A, LYS84A, MET129E, PHE66E, PRO131A, PRO131E, PRO45E, SER132A, SER138A, THR128E, THR140A, THR143A, TRP139A, TYR130E, TYR136A, TYR65E, VAL127A, VAL73E
• A-M: ALA47A, ALA47M, ARG60A, ARG60M, ASN62A, ASN62M, CB6.7911510.55764, GLN101A, GLN101M, GLN99A, GLY80M, ILE102A, ILE102M, ILE44A, ILE44M, LEU48A, LEU48M, LEU49A, LEU49M, LEU64A, LEU64M, LYS103A, LYS103M, LYS104A, LYS104M, LYS43A, LYS43A5, LYS43M, LYS79A, LYS79M, MET129A, MET87A, MET87M, PHE66A, PHE66M, PRO131A, PRO45A, PRO45M, PRO59A, PRO59M, PRO63A, PRO63M, SER132A, SER132M, THR50A, THR50M, TYR130A, TYR130M, TYR136A, TYR136M, TYR65A, TYR65M, VAL106A, VAL106M, VAL46A, VAL46M, VAL61A, VAL61M
• 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, PRO131B, PRO131D, PRO151B, PRO45B, SER132D, SER138D, THR128B, THR140D, THR143D, TRP139D, TYR130B, TYR136D, TYR65B, VAL127D, VAL73B
• B-L: LYS43B, LYS43L
• B-N: ALA47B, ALA47N, ARG60B, ARG60N, ASN62B, ASN62N, GLN101B, GLN101N, GLY80N, ILE102B, ILE102N, ILE44B, ILE44N, LEU48B, LEU48N, LEU49B, LEU49N, LEU64B, LEU64N, LYS103B, LYS103N, LYS104B, LYS104N, LYS43B, LYS43N, LYS79B, LYS79N, MET87B, MET87N, PHE66B, PHE66N, PRO131B, PRO131N, PRO45B, PRO45N, PRO59B, PRO59N, PRO63B, PRO63N, SER132B, SER132N, THR50B, THR50N, TYR130B, TYR130N, TYR136B, TYR136N, TYR65B, TYR65N, VAL106B, VAL106N, VAL46B, VAL46N, VAL61B, VAL61N
• C-D: ALA82C, ARG142C, ARG68D, ARG72D, ASP135C, ASP141C, ASP69D, GLN125D, GLN134C, GLN137C, GLU105D, GLU83C, GLY70D, GLY71D, GLY80C, GLY81C, ILE102D, ILE44D, ILE74D, LEU107D, LEU126D, LEU67D, LYS103D, LYS104D, LYS43D, LYS84C, MET129D, PHE66D, PRO131C, PRO131D, PRO151D, PRO45D, SER138C, THR128D, THR140C, THR143C, TRP139C, TYR130D, TYR136C, TYR65D, VAL127C, VAL73D
• 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, PRO131E, PRO151C, PRO45C, SER132E, SER138E, THR128C, THR140E, THR143E, TRP139E, TYR130C, TYR136E, TYR65C, VAL127E, VAL73C
• C-K: ALA47C, ALA47K, ARG60C, ARG60K, ASN62C, ASN62K, GLN101C, GLN101K, GLN99C, GLY80C, GLY80K, ILE102C, ILE102K, ILE44C, ILE44K, LEU48C, LEU48K, LEU49C, LEU49K, LEU64C, LEU64K, LYS103C, LYS103K, LYS104C, LYS104K, LYS43C, LYS43K, LYS79C, LYS79K, MET129C, MET87K, PHE66C, PHE66K, PRO131C, PRO131K, PRO45C, PRO45K, PRO59C, PRO59K, PRO63C, PRO63K, SER132C, SER132K, THR50C, THR50K, TYR130C, TYR130K, TYR136C, TYR136K, TYR65C, TYR65K, VAL106C, VAL106K, VAL46C, VAL46K, VAL61C, VAL61K
• C-O: LYS43C, LYS43O
• D-L: ALA47D, ALA47L, ARG60D, ARG60L, ASN62D, ASN62L, GLN101D, GLN101L, GLN99L, GLY80D, GLY80L, ILE102D, ILE102L, ILE44D, ILE44L, LEU48D, LEU48L, LEU49D, LEU49L, LEU64D, LEU64L, LYS103D, LYS103L, LYS104D, LYS104L, LYS43D, LYS43L, LYS79D, LYS79L, MET129D, MET129L, MET87D, MET87L, PHE66D, PHE66L, PRO131D, PRO131L, PRO45D, PRO45L, PRO59D, PRO59L, PRO63D, PRO63L, SER132D, SER132L, THR50D, THR50L, TYR130D, TYR130L, TYR136D, TYR136L, TYR65D, TYR65L, VAL106D, VAL106L, VAL46D, VAL46L, VAL61D, VAL61L
• E-M: LYS43E, LYS43M
• E-O: ALA47E, ALA47O, ARG60E, ARG60O, ASN62E, ASN62O, GLN101E, GLN101O, GLN58E, GLN99E, GLY80O, ILE102E, ILE102O, ILE44E, ILE44O, LEU48E, LEU48O, LEU49E, LEU49O, LEU64E, LEU64O, LYS103E, LYS103O, LYS104E, LYS104O, LYS43E, LYS43O, LYS79E, LYS79O, MET87O, PHE66E, PHE66O, PRO131E, PRO131O, PRO45E, PRO45O, PRO59E, PRO59O, PRO63E, PRO63O, SER132E, SER132O, THR50E, THR50O, TYR130E, TYR130O, TYR136E, TYR136O, TYR65E, TYR65O, VAL106E, VAL106O, VAL46E, VAL46O, VAL61E, VAL61O
• K-L: ALA82L, ARG142L, ARG68K, ARG72K, ASP135L, ASP141L, ASP69K, GLN125K, GLN134L, GLN137L, GLU105K, GLU83L, GLY70K, GLY71K, GLY80L, GLY81L, ILE102K, ILE44K, ILE74K, LEU107K, LEU126K, LEU67K, LYS103K, LYS104K, LYS43K, LYS79L, LYS84L, MET129K, PHE66K, PRO124K, PRO131K, PRO131L, PRO45K, SER132L, SER138L, THR128K, THR140L, THR143L, TRP139L, TYR122K, TYR130K, TYR136L, TYR65K, VAL127L, VAL73K
• K-O: ALA82K, ARG142K, ARG68O, ARG72O, ASP135K, ASP141K, ASP69O, GLN125O, GLN134K, GLN137K, GLU105O, GLU83K, GLY70O, GLY71O, GLY80K, GLY81K, ILE102O, ILE44O, ILE74O, LEU107O, LEU126O, LEU67O, LYS103O, LYS104O, LYS43O, LYS79K, LYS84K, MET129O, PHE66O, PRO124O, PRO131K, PRO131O, PRO45O, SER132K, SER138K, THR128O, THR140K, THR143K, TRP139K, TYR122O, TYR130K, TYR130O, TYR136K, TYR65O, VAL127K, VAL73O
• L-N: ALA82N, ARG142N, ARG68L, ARG72L, ASP135N, ASP141N, ASP69L, GLN125L, GLN134N, GLN137N, GLU105L, GLU83N, GLY70L, GLY71L, GLY80N, GLY81N, ILE102L, ILE44L, ILE74L, LEU107L, LEU126L, LEU67L, LYS103L, LYS104L, LYS43L, LYS79N, LYS84N, MET129L, PHE66L, PRO124L, PRO131L, PRO131N, PRO45L, SER132N, SER138N, THR128L, THR140N, THR143N, TRP139N, TYR130L, TYR136N, TYR65L, VAL127N, VAL73L
• M-N: ALA82M, ARG142M, ARG68N, ARG72N, ASP135M, ASP141M, ASP69N, GLN125N, GLN134M, GLN137M, GLU105N, GLU83M, GLY70N, GLY71N, GLY80M, GLY81M, ILE102N, ILE44N, ILE74N, LEU107N, LEU126N, LEU67N, LYS103N, LYS104N, LYS43N, LYS79M, LYS84M, MET129N, PHE66N, PRO124N, PRO131M, PRO131N, PRO45N, SER132M, SER138M, THR128N, THR140M, THR143M, TRP139M, TYR130N, TYR136M, TYR65N, VAL127M, VAL73N
• M-O: ALA82O, ARG142O, ARG68M, ARG72M, ASP135O, ASP141O, ASP69M, GLN125M, GLN134O, GLN137O, GLU105M, GLU83O, GLY70M, GLY71M, GLY80O, GLY81O, ILE102M, ILE44M, ILE74M, LEU107M, LEU126M, LEU67M, LYS103M, LYS104M, LYS43M, LYS79O, LYS84O, MET129M, PHE66M, PRO124M, PRO131M, PRO131O, PRO151M, PRO45M, SER132O, SER138O, THR128M, THR140O, THR143O, TRP139O, TYR122M, TYR130M, TYR136O, TYR65M, VAL127O, VAL73M