3N2S

structure of nfra1 nitroreductase from b. subtilis

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 362
  • Norm. En. per Res.: -5.5114
• 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	-393.1976	-219.484	-1382.43	-1995.1116	362	60	44	54763	13	84	84
A-C	-21.7284	-2.6652	-204.232	-228.6256	107	12	0	8957	7	52	55
A-D	0.0	0.0	-0.0137	-0.0137	6	0	0	10	0	1	2
B-C	0.0	0.0	-19.8148	-19.8148	14	6	0	682	0	2	0
C-D	-333.1526	-235.7392	-1427.45	-1996.3419	369	79	46	56299	14	87	84

Interface residues

• A-B: ALA114A, ALA114B, ALA115A, ALA115B, ALA117A, ALA117B, ALA118A, ALA118B, ALA124A, ALA124B, ALA125A, ALA125B, ALA180A, ALA180B, ALA24A, ALA24B, ALA34A, ALA34B, ALA36A, ALA36B, ALA37A, ALA37B, ALA45A, ALA45B, ALA81A, ALA81B, ALA90A, ALA90B, ARG12A, ARG12B, ARG139A, ARG139B, ARG15A, ARG15B, ARG175A, ARG175B, ARG195A, ARG195B, ARG212A, ARG217B, ARG234A, ARG234B, ARG85A, ARG85B, ASN103A, ASN103B, ASN10A, ASN10B, ASN120A, ASN120B, ASN140A, ASN140B, ASN185A, ASN185B, ASN188A, ASN188B, ASN190A, ASN190B, ASN199A, ASN199B, ASN227A, ASN227B, ASN238A, ASN238B, ASN247A, ASN247B, ASN249A, ASN249B, ASN2A, ASN2B, ASN3A, ASN3B, ASP113A, ASP113B, ASP153A, ASP153B, ASP202A, ASP202B, ASP223A, ASP223B, ASP239A, ASP239B, ASP28A, ASP28B, ASP53A, ASP53B, ASP82A, ASP82B, CYS133A, CYS133B, CYS80A, CYS80B, GLN119A, GLN119B, GLN150A, GLN150B, GLN179A, GLN179B, GLN224A, GLN224B, GLN231A, GLN231B, GLN35A, GLN35B, GLN44A, GLN44B, GLN87A, GLN87B, GLN88A, GLN88B, GLU102A, GLU102B, GLU105A, GLU105B, GLU126A, GLU126B, GLU147A, GLU147B, GLU184A, GLU184B, GLU219A, GLU219B, GLU25A, GLU25B, GLU26A, GLU26B, GLU6A, GLU6B, GLU91A, GLU91B, GLU92A, GLU92B, GLU95A, GLU95B, GLU99A, GLU99B, GLY129A, GLY129B, GLY136A, GLY136B, GLY137A, GLY137B, GLY50A, GLY50B, GLY94A, GLY94B, HIS11A, HIS11B, HIS154A, HIS154B, HIS183A, HIS183B, HIS75A, HIS75B, HIS86A, HIS86B, HIS96A, HIS96B, ILE112A, ILE112B, ILE123A, ILE123B, ILE132A, ILE132B, ILE14A, ILE14B, ILE205A, ILE205B, ILE225A, ILE225B, ILE27A, ILE27B, ILE48A, ILE48B, ILE49A, ILE49B, ILE5A, ILE5B, ILE8A, ILE8B, ILE97A, ILE97B, LEU100A, LEU100B, LEU101A, LEU101B, LEU111A, LEU111B, LEU116A, LEU116B, LEU130A, LEU130B, LEU142A, LEU142B, LEU149A, LEU149B, LEU156A, LEU156B, LEU158A, LEU158B, LEU161A, LEU161B, LEU176A, LEU176B, LEU226A, LEU226B, LEU237A, LEU237B, LEU30A, LEU30B, LEU60A, LEU60B, LEU83A, LEU83B, LEU89A, LEU89B, LEU9A, LEU9B, LYS172A, LYS172B, LYS173A, LYS173B, LYS178A, LYS178B, LYS230A, LYS230B, LYS232A, LYS232B, LYS242A, LYS242B, LYS248A, LYS248B, LYS32A, LYS32B, LYS56A, LYS56B, LYS57A, LYS57B, LYS93A, LYS93B, PHE107A, PHE107B, PHE159A, PHE159B, PHE194A, PHE194B, PHE228A, PHE228B, PHE246A, PHE246B, PHE76A, PHE76B, PHE77A, PHE77B, PHE79A, PHE79B, PRO152A, PRO152B, PRO157A, PRO157B, PRO174A, PRO174B, PRO177A, PRO177B, PRO233A, PRO233B, PRO54A, PRO54B, SER110A, SER110B, SER122A, SER122B, SER127A, SER127B, SER13A, SER13B, SER222A, SER222B, SER33A, SER33B, SER38A, SER38B, SER40A, SER40B, SER41A, SER41B, SER47A, SER47B, SER52A, SER52B, THR104A, THR104B, THR146A, THR146B, THR151A, THR151B, THR186A, THR186B, THR191A, THR191B, THR197A, THR197B, THR204A, THR204B, THR220A, THR220B, THR235A, THR235B, THR23A, THR29A, THR29B, THR39A, THR39B, THR4A, THR4B, THR7A, THR7B, TRP221A, TRP221B, TYR134A, TYR134B, TYR182A, TYR182B, TYR187A, TYR187B, TYR201A, TYR201B, TYR208A, TYR208B, TYR209A, TYR209B, TYR236A, TYR236B, TYR240A, TYR240B, TYR42A, TYR42B, TYR46A, TYR46B, TYR84A, TYR84B, VAL109A, VAL109B, VAL145B, VAL148A, VAL148B, VAL155A, VAL155B, VAL181A, VAL181B, VAL189A, VAL189B, VAL241A, VAL241B, VAL31A, VAL31B, VAL43A, VAL43B, VAL51A, VAL51B, VAL78A, VAL78B
• A-C: ALA167A, ALA167C, ALA64A, ARG139A, ARG15A, ARG15C, ARG195C, ARG210C, ARG212A, ARG212C, ARG217A, ARG217C, ARG234A, ARG58A, ARG58C, ASN140A, ASN140C, ASN168A, ASN168C, ASN199C, ASN214A, ASN214C, ASN227A, ASN227C, ASN66A, ASN66C, ASP19A, ASP202C, ASP207C, ASP223C, ASP53A, CYS133A, GLN224A, GLN224C, GLN231A, GLN231C, GLN67A, GLN67C, GLU141A, GLU211C, GLU218A, GLU218C, GLU219A, GLU219C, GLU55A, GLU59A, GLU71A, GLU71C, GLY136A, GLY137A, GLY171C, GLY215C, GLY65A, GLY65C, HIS196C, ILE135A, ILE14C, ILE205C, ILE225A, LEU169C, LEU21A, LEU63A, LYS144A, LYS173A, LYS173C, LYS203C, LYS216A, LYS216C, LYS230C, LYS232A, LYS232C, LYS56A, LYS57A, LYS72A, LYS72C, PHE17A, PHE17C, PHE228A, PHE228C, PRO233A, PRO54A, PRO68A, PRO68C, SER13A, SER16A, SER16C, SER170C, SER206C, SER52A, SER61A, SER61C, THR18A, THR200C, THR204C, THR213A, THR213C, THR220C, TYR134A, TYR208A, TYR208C, TYR209A, TYR209C, TYR69A, TYR69C, VAL62A, VAL62C, VAL70C
• A-D: ASN168A, ASN214A, GLU92D, GLU95D, LYS216A, LYS93D
• B-C: ARG210C, ASN214C, GLU105B, GLU218C, GLY215C, LYS216C, SER38B, SER40B, SER41B, THR213C, THR39B, TYR42B, VAL109B, VAL43B
• C-D: ALA114C, ALA114D, ALA115C, ALA115D, ALA117C, ALA117D, ALA118C, ALA118D, ALA124C, ALA124D, ALA125C, ALA125D, ALA180C, ALA180D, ALA24C, ALA24D, ALA34C, ALA34D, ALA36C, ALA36D, ALA37C, ALA37D, ALA45C, ALA45D, ALA81C, ALA81D, ALA90C, ALA90D, ARG12C, ARG12D, ARG139C, ARG139D, ARG15C, ARG15D, ARG175C, ARG175D, ARG195C, ARG195D, ARG217C, ARG217D, ARG234C, ARG234D, ARG85C, ARG85D, ASN103C, ASN103D, ASN10C, ASN10D, ASN120C, ASN120D, ASN140C, ASN140D, ASN185C, ASN185D, ASN188C, ASN188D, ASN190C, ASN190D, ASN199C, ASN199D, ASN227C, ASN227D, ASN238C, ASN238D, ASN247C, ASN247D, ASN249C, ASN249D, ASN2C, ASN3C, ASN3D, ASP113C, ASP113D, ASP153C, ASP153D, ASP192C, ASP192D, ASP193C, ASP193D, ASP202C, ASP202D, ASP223C, ASP223D, ASP239C, ASP239D, ASP28C, ASP28D, ASP53C, ASP53D, ASP82C, ASP82D, CYS133C, CYS133D, CYS80C, CYS80D, GLN119C, GLN119D, GLN150C, GLN150D, GLN179C, GLN179D, GLN224C, GLN224D, GLN231C, GLN231D, GLN35C, GLN35D, GLN44C, GLN44D, GLN87C, GLN87D, GLN88C, GLN88D, GLU102C, GLU102D, GLU105C, GLU105D, GLU126C, GLU126D, GLU147C, GLU147D, GLU184C, GLU184D, GLU219C, GLU219D, GLU25C, GLU25D, GLU26C, GLU26D, GLU55C, GLU55D, GLU6C, GLU6D, GLU91C, GLU91D, GLU92C, GLU92D, GLU95C, GLU95D, GLU99C, GLU99D, GLY129C, GLY129D, GLY136C, GLY136D, GLY50C, GLY50D, GLY94C, GLY94D, HIS11C, HIS11D, HIS154C, HIS154D, HIS183C, HIS183D, HIS196C, HIS75C, HIS75D, HIS86C, HIS86D, HIS96C, HIS96D, ILE112C, ILE112D, ILE123C, ILE123D, ILE132C, ILE132D, ILE135C, ILE135D, ILE14C, ILE14D, ILE205C, ILE205D, ILE225C, ILE225D, ILE27C, ILE27D, ILE48C, ILE48D, ILE49C, ILE49D, ILE5C, ILE5D, ILE8C, ILE8D, ILE97C, ILE97D, LEU100C, LEU100D, LEU101C, LEU101D, LEU111C, LEU111D, LEU116C, LEU116D, LEU130C, LEU130D, LEU142C, LEU142D, LEU149C, LEU149D, LEU156C, LEU156D, LEU158C, LEU158D, LEU161C, LEU161D, LEU176C, LEU176D, LEU226C, LEU226D, LEU22C, LEU22D, LEU237C, LEU237D, LEU30C, LEU30D, LEU60C, LEU60D, LEU83C, LEU83D, LEU89C, LEU89D, LEU9C, LEU9D, LYS172C, LYS172D, LYS173C, LYS173D, LYS178C, LYS178D, LYS230C, LYS230D, LYS232C, LYS232D, LYS242C, LYS242D, LYS248C, LYS248D, LYS32C, LYS32D, LYS56C, LYS56D, LYS57C, LYS57D, LYS93C, LYS93D, PHE107C, PHE107D, PHE159C, PHE159D, PHE194C, PHE194D, PHE228C, PHE228D, PHE246C, PHE246D, PHE76C, PHE76D, PHE77C, PHE77D, PHE79C, PHE79D, PRO152C, PRO152D, PRO157C, PRO157D, PRO174C, PRO174D, PRO177C, PRO177D, PRO233C, PRO233D, PRO54C, PRO54D, SER110C, SER110D, SER122C, SER122D, SER127C, SER127D, SER13C, SER13D, SER222C, SER222D, SER33C, SER33D, SER38C, SER38D, SER40C, SER40D, SER41C, SER41D, SER47C, SER47D, SER52C, SER52D, THR104C, THR104D, THR146C, THR146D, THR151C, THR151D, THR186C, THR186D, THR191C, THR191D, THR197C, THR197D, THR204C, THR204D, THR220C, THR220D, THR235C, THR235D, THR29C, THR29D, THR39C, THR39D, THR4C, THR4D, THR7C, THR7D, TRP221C, TRP221D, TYR134C, TYR134D, TYR182C, TYR182D, TYR187C, TYR187D, TYR201C, TYR201D, TYR208C, TYR208D, TYR209C, TYR209D, TYR236C, TYR236D, TYR240C, TYR240D, TYR42C, TYR42D, TYR46C, TYR46D, TYR84C, TYR84D, VAL109C, VAL109D, VAL145D, VAL148C, VAL148D, VAL155C, VAL155D, VAL181C, VAL181D, VAL189C, VAL189D, VAL241C, VAL241D, VAL31C, VAL31D, VAL43C, VAL43D, VAL51C, VAL51D, VAL78C, VAL78D