3PXV

crystal structure of a nitroreductase with bound fmn (dhaf_2018) from desulfitobacterium hafniense dcb-2 at 2.30 a resolution

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 215
  • Norm. En. per Res.: -4.5464
• 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	-200.6652	-25.0921	-751.721	-977.4783	215	25	33	30131	4	38	27
A-C	0.0	5.5659	-0.3832	5.1827	4	0	0	42	0	4	4
A-D	0.0	0.0	-0.4596	-0.4596	6	0	0	84	0	1	2
C-D	-174.4668	-24.03	-753.874	-952.3708	212	23	32	30016	4	37	28

Interface residues

• A-B: ALA108A, ALA108B, ALA10A, ALA10B, ALA120A, ALA120B, ALA122A, ALA122B, ALA123A, ALA123B, ALA30A, ALA30B, ALA32A, ALA32B, ALA34A, ALA34B, ALA35A, ALA35B, ALA38A, ALA38B, ALA46A, ALA46B, ARG12A, ARG12B, ARG152A, ARG152B, ARG16A, ARG16B, ARG44A, ARG44B, ARG48A, ARG48B, ASN130A, ASN130B, ASN3A, ASN3B, ASN43A, ASN43B, ASN54A, ASN54B, ASP111A, ASP111B, ASP180A, ASP180B, ASP182A, ASP182B, ASP25A, ASP25B, CYS112A, CYS112B, CYS116A, CYS116B, CYS133A, CYS133B, CYS163A, CYS163B, CYS94A, CYS94B, GLN104B, GLN117A, GLN117B, GLN29A, GLN29B, GLN37A, GLN37B, GLN45A, GLN45B, GLU11A, GLU11B, GLU188A, GLU188B, GLU26A, GLU26B, GLU33A, GLU33B, GLU4A, GLU4B, GLU56A, GLU56B, GLY0B, GLY106A, GLY106B, GLY113A, GLY113B, GLY127A, GLY127B, GLY134A, GLY134B, GLY154A, GLY154B, GLY162A, GLY162B, GLY41A, GLY41B, HIS177A, HIS177B, ILE100A, ILE100B, ILE114A, ILE114B, ILE119A, ILE119B, ILE131A, ILE131B, ILE184A, ILE184B, ILE31A, ILE31B, ILE36A, ILE36B, ILE50A, ILE50B, ILE96A, ILE96B, ILE9A, ILE9B, LEU109A, LEU109B, LEU115A, LEU115B, LEU121A, LEU121B, LEU126A, LEU126B, LEU153A, LEU153B, LEU27A, LEU27B, LEU28A, LEU28B, LEU57A, LEU57B, LEU6A, LEU6B, LYS151A, LYS151B, LYS174A, LYS174B, LYS181A, LYS181B, LYS183A, LYS183B, LYS53A, LYS53B, LYS55A, LYS55B, LYS7A, LYS7B, PHE149A, PHE149B, PHE155A, PHE155B, PHE161A, PHE161B, PRO107A, PRO107B, PRO156A, PRO156B, PRO176A, PRO176B, PRO179A, PRO179B, PRO39A, PRO39B, PRO99A, PRO99B, SER125A, SER125B, SER14A, SER14B, SER150A, SER150B, SER164A, SER164B, SER24A, SER24B, SER40A, SER40B, THR118A, THR118B, THR124A, THR124B, THR185A, THR185B, THR5A, THR5B, TRP47A, TRP47B, TYR105A, TYR105B, TYR13A, TYR13B, TYR159A, TYR159B, TYR186A, TYR186B, VAL110A, VAL110B, VAL165A, VAL165B, VAL178A, VAL178B, VAL187A, VAL187B, VAL49A, VAL49B, VAL51A, VAL51B, VAL52A, VAL52B, VAL8A, VAL8B, VAL97A, VAL97B, VAL98B
• A-C: ARG152A, GLU148A, GLU26C, LYS151A
• A-D: ARG145A, ARG152A, GLU148A, GLU56A, GLU60A, GLY0D
• C-D: ALA108C, ALA108D, ALA10C, ALA10D, ALA120C, ALA120D, ALA122C, ALA122D, ALA123C, ALA123D, ALA30C, ALA30D, ALA32C, ALA32D, ALA34C, ALA34D, ALA35C, ALA35D, ALA38C, ALA38D, ALA46C, ALA46D, ARG12C, ARG12D, ARG152C, ARG152D, ARG16C, ARG16D, ARG44C, ARG44D, ARG48C, ARG48D, ASN130C, ASN130D, ASN3C, ASN3D, ASN43C, ASN43D, ASN54C, ASN54D, ASP111C, ASP111D, ASP180C, ASP180D, ASP182C, ASP182D, ASP25C, ASP25D, CYS112C, CYS112D, CYS116C, CYS116D, CYS133C, CYS133D, CYS163C, CYS163D, CYS94C, CYS94D, GLN104D, GLN117C, GLN117D, GLN29C, GLN29D, GLN37C, GLN37D, GLN45C, GLN45D, GLU11C, GLU11D, GLU188C, GLU188D, GLU26C, GLU26D, GLU33C, GLU33D, GLU4C, GLU4D, GLU56C, GLU56D, GLY0D, GLY106C, GLY106D, GLY113C, GLY113D, GLY127C, GLY127D, GLY134C, GLY134D, GLY154C, GLY154D, GLY162C, GLY162D, GLY41C, GLY41D, HIS177C, HIS177D, ILE100C, ILE100D, ILE114C, ILE114D, ILE119C, ILE119D, ILE131C, ILE131D, ILE184C, ILE184D, ILE31C, ILE31D, ILE36C, ILE36D, ILE50C, ILE50D, ILE96C, ILE96D, ILE9C, ILE9D, LEU109C, LEU109D, LEU115C, LEU115D, LEU121C, LEU121D, LEU126C, LEU126D, LEU153C, LEU153D, LEU27C, LEU27D, LEU28C, LEU28D, LEU57C, LEU57D, LEU6C, LEU6D, LYS151C, LYS151D, LYS174D, LYS181C, LYS181D, LYS183C, LYS183D, LYS53C, LYS53D, LYS55C, LYS55D, LYS7C, LYS7D, PHE149C, PHE149D, PHE155C, PHE155D, PHE161D, PRO107C, PRO107D, PRO156C, PRO156D, PRO176C, PRO176D, PRO179C, PRO179D, PRO39C, PRO39D, PRO99C, PRO99D, SER125C, SER125D, SER14C, SER14D, SER150C, SER150D, SER164C, SER164D, SER24C, SER24D, SER40C, SER40D, THR118C, THR118D, THR124C, THR124D, THR185C, THR185D, THR5C, THR5D, TRP47C, TRP47D, TYR105C, TYR105D, TYR13C, TYR13D, TYR159C, TYR159D, TYR186C, TYR186D, VAL110C, VAL110D, VAL165C, VAL165D, VAL178C, VAL178D, VAL187C, VAL187D, VAL49C, VAL49D, VAL51C, VAL51D, VAL52C, VAL52D, VAL8C, VAL8D, VAL97C, VAL97D