1NDA

the structure of trypanosoma cruzi trypanothione reductase in the oxidized and nadph reduced state

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 278
  • Norm. En. per Res.: -3.7195
• 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	-130.5193	14.3863	-914.068	-1030.201	278	49	33	38207	2	59	49
A-C	-3.9127	0.2393	-20.7458	-24.4191	51	4	0	2610	0	22	14
C-D	-132.5288	14.3833	-915.875	-1034.0205	278	51	33	38196	2	59	49

Interface residues

• A-B: ALA102A, ALA102B, ALA209A, ALA209B, ALA337A, ALA337B, ALA343A, ALA343B, ALA362A, ALA362B, ALA364A, ALA364B, ALA433A, ALA433B, ALA448A, ALA448B, ALA464A, ALA464B, ALA67A, ALA67B, ALA77A, ALA77B, ALA90A, ALA90B, ALA97A, ALA97B, ARG354A, ARG354B, ARG360A, ARG360B, ARG471A, ARG74A, ARG74B, ARG85A, ARG85B, ARG89A, ARG89B, ASN105A, ASN105B, ASN208A, ASN208B, ASN339A, ASN339B, ASN401A, ASN401B, ASN432A, ASN432B, ASN447A, ASN447B, ASN455A, ASN455B, ASP100B, ASP357A, ASP357B, ASP431A, ASP431B, ASP452A, ASP452B, ASP84A, ASP84B, CYS374A, CYS374B, CYS443A, CYS443B, CYS468A, CYS468B, CYS52A, CYS52B, CYS57A, CYS57B, GLN438A, GLN438B, GLN68A, GLN68B, GLU101A, GLU101B, GLU202A, GLU202B, GLU340A, GLU340B, GLU435A, GLU435B, GLU465A, GLU465B, GLU466A, GLU466B, GLU71A, GLU71B, GLU75A, GLU75B, GLU82A, GLU82B, GLU91A, GLU91B, GLY372A, GLY372B, GLY439A, GLY439B, GLY441A, GLY441B, GLY458A, GLY458B, GLY56A, GLY56B, GLY66A, GLY66B, GLY78A, GLY78B, GLY80A, GLY80B, HIS358A, HIS358B, HIS400A, HIS400B, HIS460A, HIS460B, HIS72A, HIS72B, ILE106A, ILE106B, ILE206A, ILE206B, ILE338A, ILE338B, ILE371A, ILE371B, ILE402A, ILE402B, ILE414A, ILE414B, ILE436A, ILE436B, ILE437A, ILE437B, ILE442A, ILE442B, ILE450A, ILE450B, ILE457A, ILE457B, ILE96A, ILE96B, LEU333A, LEU333B, LEU398A, LEU398B, LEU444A, LEU444B, LEU446A, LEU446B, LEU467A, LEU467B, LEU62A, LEU62B, LEU73A, LEU73B, LEU88A, LEU88B, LEU95A, LEU95B, LYS211A, LYS211B, LYS355B, LYS408A, LYS408B, LYS445A, LYS445B, LYS449A, LYS449B, LYS60A, LYS60B, LYS61A, LYS61B, LYS93A, LYS93B, LYS94A, LYS94B, LYS99A, LYS99B, MET399A, MET399B, MET63A, MET63B, MET70A, MET70B, PHE198A, PHE198B, PHE366A, PHE366B, PHE410A, PHE410B, PHE453A, PHE453B, PHE79A, PHE79B, PHE83A, PHE83B, PRO335A, PRO335B, PRO370A, PRO370B, PRO397A, PRO397B, PRO434A, PRO434B, PRO461A, PRO461B, PRO59A, PRO59B, SER14A, SER14B, SER363A, SER363B, SER403A, SER403B, SER405B, SER451A, SER451B, SER463A, SER463B, SER469A, SER469B, SER76A, SER76B, THR334A, THR334B, THR356A, THR356B, THR359A, THR359B, THR373A, THR373B, THR456A, THR456B, THR462A, THR462B, THR65A, THR65B, THR86A, THR86B, THR87A, THR87B, TRP81A, TRP81B, TRP92A, TRP92B, TYR210A, TYR210B, TYR454A, TYR454B, TYR69A, TYR69B, VAL103A, VAL103B, VAL331A, VAL331B, VAL336A, VAL336B, VAL361A, VAL361B, VAL365A, VAL365B, VAL423A, VAL423B, VAL426A, VAL426B, VAL440A, VAL440B, VAL459A, VAL459B, VAL53A, VAL53B, VAL58A, VAL58B, VAL64A, VAL64B, VAL98A, VAL98B
• A-C: ALA141C, ALA144C, ALA146C, ALA381A, ALA47C, ARG360A, ARG384A, ASN107C, ASN417A, ASN447A, ASP142C, ASP357A, ASP420A, GLN37C, GLU139C, GLU312A, GLU386A, GLY41C, GLY480A, HIS40C, LEU104C, LEU124C, LEU424A, LEU48C, LYS148C, LYS355A, LYS383A, LYS449A, LYS479A, MET38C, PHE44C, PHE45C, PRO143C, PRO42C, PRO43C, SER140C, SER145C, SER382A, SER419A, SER46C, THR359A, THR422A, TRP126C, TYR183C, TYR385A, VAL147C, VAL36C, VAL387A, VAL388A, VAL39C, VAL478A
• C-D: ALA102C, ALA102D, ALA209C, ALA209D, ALA337C, ALA337D, ALA343C, ALA343D, ALA362C, ALA362D, ALA364C, ALA364D, ALA433C, ALA433D, ALA448C, ALA448D, ALA464C, ALA464D, ALA67C, ALA67D, ALA77C, ALA77D, ALA90C, ALA90D, ALA97C, ALA97D, ARG354C, ARG354D, ARG360C, ARG360D, ARG471C, ARG74C, ARG74D, ARG85C, ARG85D, ARG89C, ARG89D, ASN105C, ASN105D, ASN208C, ASN208D, ASN339C, ASN339D, ASN401C, ASN401D, ASN432C, ASN432D, ASN447C, ASN447D, ASN455C, ASN455D, ASP100D, ASP357C, ASP357D, ASP431C, ASP431D, ASP452C, ASP452D, ASP84C, ASP84D, CYS374C, CYS374D, CYS443C, CYS443D, CYS468C, CYS468D, CYS52C, CYS52D, CYS57C, CYS57D, GLN438C, GLN438D, GLN68C, GLN68D, GLU101C, GLU101D, GLU202C, GLU202D, GLU340C, GLU340D, GLU435C, GLU435D, GLU465C, GLU465D, GLU466C, GLU466D, GLU71C, GLU71D, GLU75C, GLU75D, GLU82C, GLU82D, GLU91C, GLU91D, GLY372C, GLY372D, GLY439C, GLY439D, GLY441C, GLY441D, GLY458C, GLY458D, GLY56C, GLY56D, GLY66C, GLY66D, GLY78C, GLY78D, GLY80C, GLY80D, HIS358C, HIS358D, HIS400C, HIS400D, HIS460C, HIS460D, HIS72C, HIS72D, ILE106C, ILE106D, ILE206C, ILE206D, ILE338C, ILE338D, ILE371C, ILE371D, ILE402C, ILE402D, ILE414C, ILE414D, ILE436C, ILE436D, ILE437C, ILE437D, ILE442C, ILE442D, ILE450C, ILE450D, ILE457C, ILE457D, ILE96C, ILE96D, LEU333C, LEU333D, LEU398C, LEU398D, LEU444C, LEU444D, LEU446C, LEU446D, LEU467C, LEU467D, LEU62C, LEU62D, LEU73C, LEU73D, LEU88C, LEU88D, LEU95C, LEU95D, LYS211C, LYS211D, LYS355D, LYS408C, LYS408D, LYS445C, LYS445D, LYS449C, LYS449D, LYS60C, LYS60D, LYS61C, LYS61D, LYS93C, LYS93D, LYS94C, LYS94D, LYS99C, LYS99D, MET399C, MET399D, MET63C, MET63D, MET70C, MET70D, PHE198C, PHE198D, PHE366C, PHE366D, PHE410C, PHE410D, PHE453C, PHE453D, PHE79C, PHE79D, PHE83C, PHE83D, PRO335C, PRO335D, PRO370C, PRO370D, PRO397C, PRO397D, PRO434C, PRO434D, PRO461C, PRO461D, PRO59C, PRO59D, SER14C, SER14D, SER363C, SER363D, SER403C, SER403D, SER405C, SER451C, SER451D, SER463C, SER463D, SER469C, SER469D, SER76C, SER76D, THR334C, THR334D, THR356C, THR356D, THR359C, THR359D, THR373C, THR373D, THR456C, THR456D, THR462C, THR462D, THR65C, THR65D, THR86C, THR86D, THR87C, THR87D, TRP81C, TRP81D, TRP92C, TRP92D, TYR210C, TYR210D, TYR454C, TYR454D, TYR69C, TYR69D, VAL103C, VAL103D, VAL331C, VAL331D, VAL336C, VAL336D, VAL361C, VAL361D, VAL365C, VAL365D, VAL423C, VAL423D, VAL426C, VAL426D, VAL440C, VAL440D, VAL459C, VAL459D, VAL53C, VAL53D, VAL58C, VAL58D, VAL64C, VAL64D, VAL98C, VAL98D