2VR0

crystal structure of cytochrome c nitrite reductase nrfha complex bound to the hqno inhibitor

• Total interactions analyzed: 15
• Total true interactions: 13
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 121
  • Norm. En. per Res.: -4.8433
• Hub Node: A(5)

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	-7.9933	-38.9966	-104.803	-151.7929	154	28	13	12285	3	38	44
A-C	-40.6981	-27.4644	-254.704	-322.8666	91	5	4	10635	3	37	39
A-D	-56.5634	19.4074	-175.254	-212.4101	104	20	0	7924	8	78	71
A-E	0.0	0.0	-1.2655	-1.2655	5	0	0	63	0	2	4
A-F	-25.7838	-7.5546	-106.701	-140.0394	46	7	0	3829	4	19	16
B-C	-83.2215	-104.2783	-382.651	-570.1508	121	20	4	15934	5	49	45
B-D	0.0	0.0	-1.0439	-1.0439	6	0	0	59	0	2	4
B-F	0.0	0.0	-0.0015	-0.0015	2	0	0	1	0	0	0
C-D	-19.8027	-12.8749	-75.3102	-107.9878	43	5	0	3339	3	19	16
C-F	0.0	0.0	-140.726	-140.726	77	5	15	6218	0	4	7
D-E	-2.1662	-37.0278	-282.951	-322.1449	147	8	13	11760	3	37	41
D-F	-44.1932	-25.0896	-241.432	-310.7148	93	6	3	10617	3	37	40
E-F	-76.8571	-113.5239	-395.656	-586.037	121	20	5	16407	6	57	48

Interface residues

• A-B: ALA260A, ALA260B, ALA311A, ALA311B, ALA312A, ALA312B, ALA378A, ALA378B, ALA379A, ALA379B, ALA399A, ALA401A, ALA401B, ALA437A, ALA437B, ALA439A, ALA439B, ALA444A, ALA444B, ALA460A, ALA460B, ARG364A, ARG364B, ARG371A, ARG371B, ASN306A, ASN306B, ASN435A, ASN435B, ASP258A, ASP258B, ASP261B, ASP355A, ASP355B, ASP374A, ASP374B, ASP441A, ASP441B, ASP455A, ASP455B, ASP468A, ASP468B, ASP472A, ASP472B, GLN369A, GLN369B, GLN380A, GLN397A, GLN445A, GLN445B, GLN447A, GLN447B, GLN448A, GLN448B, GLN451A, GLN451B, GLN462A, GLN462B, GLU381A, GLU381B, GLU459A, GLU459B, GLY307A, GLY307B, GLY310A, GLY310B, GLY313A, GLY313B, GLY398A, GLY464A, GLY464B, GLY466A, GLY466B, GLY471A, GLY471B, HIS1B, HIS309A, HIS309B, HIS353A, HIS353B, HIS434A, HIS434B, ILE305A, ILE305B, ILE454A, ILE454B, ILE465A, ILE465B, ILE473A, ILE476B, LEU361B, LEU375A, LEU375B, LEU376A, LEU376B, LEU377A, LEU377B, LEU407A, LEU407B, LEU440A, LEU440B, LEU443A, LEU443B, LEU456A, LEU456B, LEU469A, LEU469B, LYS356A, LYS356B, LYS370A, LYS370B, LYS385A, LYS385B, LYS438A, LYS438B, LYS452A, LYS452B, LYS467A, LYS467B, MET458A, MET458B, PHE367A, PHE367B, PHE449B, PRO259A, PRO259B, PRO436A, PRO436B, SER363A, SER363B, SER470A, SER470B, THR303A, THR303B, THR308A, THR308B, THR368A, THR368B, THR372A, THR372B, THR442A, THR442B, THR461A, TRP304A, TRP304B, TYR360A, TYR360B, TYR396A, TYR463A, TYR463B, VAL314A, VAL314B, VAL382A, VAL382B
• A-C: ALA114C, ALA118C, ALA128C, ALA132C, ALA312A, ALA317A, ALA348A, ARG141C, ARG147C, ARG221A, ARG225A, ARG325A, ARG350A, ASN113C, ASN115C, ASN124C, ASN142C, ASN222A, ASN74C, ASP138C, ASP318A, ASP327A, ASP355A, CYS116C, CYS119C, CYS136C, CYS139C, CYS319A, CYS349A, CYS352A, GLN351A, GLN60A, GLU126C, GLU131C, GLU197A, GLU223A, GLU33A, GLY26A, GLY313A, HIS120C, HIS140C, HIS309A, HIS335A, HIS353A, HIS73C, ILE332A, LEU198A, LEU34A, LEU361A, LEU75C, LYS117C, LYS133C, LYS134C, LYS149C, LYS329A, LYS330A, LYS331A, LYS356A, LYS35A, LYS59A, MET122C, MET130C, MET146C, MET148C, MET224A, PRO150C, PRO220A, PRO37A, SER129C, SER28A, SER31A, SER322A, SER333A, SER334A, SER354A, THR121C, THR123C, THR137C, THR315A, THR324A, THR32A, THR36A, TRP304A, TYR323A, TYR39A, VAL125C, VAL127C, VAL143C, VAL30A, VAL314A, VAL38A
• A-D: ALA348A, ALA348D, ALA62A, ALA62D, ARG325A, ARG325D, ARG347A, ARG347D, ARG350A, ARG350D, ARG66A, ARG66D, ARG96A, ARG96D, ASN89D, ASP327A, ASP327D, ASP328A, ASP328D, ASP343A, ASP343D, ASP355A, ASP355D, ASP359A, ASP359D, CYS349D, CYS352A, CYS352D, GLN351A, GLN351D, GLU345A, GLU345D, GLU65A, GLU65D, GLU69A, GLU69D, GLU75A, GLU75D, HIS353A, HIS353D, ILE332A, ILE332D, LEU91A, LEU91D, LYS329A, LYS329D, LYS330A, LYS330D, LYS342A, LYS342D, LYS356A, LYS356D, LYS362A, LYS362D, LYS59A, LYS59D, MET341A, MET341D, MET346A, MET346D, MET73A, MET73D, PRO340A, PRO340D, PRO344A, PRO344D, PRO358A, PRO358D, PRO58A, PRO58D, PRO90A, PRO90D, PRO92A, PRO92D, SER326A, SER326D, SER334A, SER334D, SER339A, SER339D, SER354A, SER354D, SER63A, SER63D, THR324A, THR324D, THR338A, THR338D, THR357A, THR357D, THR70A, THR71A, THR71D, THR74A, THR74D, TRP336A, TRP336D, TYR323A, TYR360A, TYR360D, TYR95A, TYR95D, VAL72A, VAL72D
• A-E: ASP29E, SER31A, THR32A, THR32E, VAL30E
• A-F: ALA28F, ALA31F, ALA62F, ARG325A, ARG40F, ASN142F, ASN63F, ASN67F, ASP29A, ASP327A, ASP328A, ASP38F, ASP68F, CYS27A, CYS66F, GLN39F, GLU33A, GLY26A, GLY33F, GLY60F, HIS140F, HIS56F, HIS61F, ILE64F, LEU34A, LEU58F, LYS149F, LYS329A, LYS330A, LYS35F, LYS57F, LYS59A, MET146F, MET34F, PHE32F, PRO41F, SER28A, SER31A, SER59F, SER65F, THR29F, THR32A, THR37F, TYR36F, VAL143F, VAL30A
• B-C: ALA104C, ALA157C, ALA25B, ALA311B, ALA312B, ALA317B, ALA348B, ARG141C, ARG147C, ARG154C, ARG221B, ARG225B, ARG325B, ARG347B, ARG350B, ARG40C, ASN222B, ASN50C, ASN93C, ASP100C, ASP138C, ASP158C, ASP29B, ASP318B, ASP327B, ASP328B, ASP343B, ASP355B, CYS27B, CYS319B, CYS349B, CYS352B, CYS43C, CYS46C, GLN144C, GLN351B, GLN39C, GLN60B, GLU155C, GLU223B, GLU33B, GLU345B, GLY26B, GLY310B, GLY313B, GLY33C, GLY53C, GLY96C, GLY99C, HIS145C, HIS309B, HIS335B, HIS353B, HIS47C, HIS56C, HIS97C, ILE102C, ILE151C, ILE332B, ILE48C, LEU101C, LEU103C, LEU34B, LEU361B, LEU58C, LEU95C, LYS109C, LYS149C, LYS329B, LYS330B, LYS331B, LYS356B, LYS35B, LYS57C, LYS59B, MET146C, MET148C, MET321B, MET346B, MET49C, MET92C, PHE42C, PRO150C, PRO358B, PRO37B, PRO41C, PRO51C, PRO98C, SER152C, SER28B, SER31B, SER322B, SER326B, SER333B, SER334B, SER354B, SER45C, SER59C, THR137C, THR153C, THR315B, THR324B, THR32B, THR357B, THR36B, THR37C, THR44C, THR55C, THR94C, TRP304B, TYR135C, TYR323B, TYR36C, TYR39B, TYR91C, VAL156C, VAL30B, VAL314B, VAL52C, VAL54C, VAL90C
• B-D: ASP29B, LYS218B, LYS42D, SER31D, THR32B, THR32D
• B-F: MET122F, THR32B
• C-D: ALA28C, ALA31C, ALA62C, ARG325D, ARG40C, ASN142C, ASN63C, ASP29D, ASP327D, ASP328D, ASP38C, ASP68C, CYS27D, CYS66C, GLN39C, GLU33D, GLY26D, GLY33C, GLY60C, HIS140C, HIS56C, HIS61C, ILE64C, LEU34D, LEU58C, LYS149C, LYS329D, LYS330D, LYS35C, LYS57C, LYS59D, MET146C, MET34C, PHE32C, PRO41C, SER28D, SER31D, SER59C, SER65C, THR32D, TYR36C, VAL143C, VAL30D
• C-F: ALA118C, ALA118F, ALA20C, ALA20F, ALA26C, ALA26F, ALA28C, ALA28F, ALA31C, ALA31F, ALA62C, ALA62F, ARG40C, ARG40F, ASN124C, ASN124F, ASN63C, ASN63F, CYS119C, CYS119F, GLY18C, GLY18F, GLY19C, GLY19F, GLY23C, GLY23F, GLY60C, GLY60F, HIS120C, HIS120F, HIS56C, HIS56F, HIS61C, HIS61F, ILE64C, ILE64F, LEU15C, LEU15F, LEU17C, LEU17F, LEU22C, LEU22F, LEU27C, LEU27F, LEU58C, LEU58F, LYS117C, LYS117F, LYS14F, LYS57C, LYS57F, MET122C, MET122F, MET146C, MET146F, SER59C, SER59F, THR121C, THR121F, THR123C, THR123F, THR21C, THR21F, THR29C, THR29F, THR55C, THR55F, VAL125C, VAL125F, VAL16C, VAL16F, VAL24C, VAL24F, VAL25C, VAL25F, VAL30C, VAL30F
• D-E: ALA260D, ALA260E, ALA311D, ALA311E, ALA312D, ALA312E, ALA378D, ALA378E, ALA379D, ALA379E, ALA401D, ALA401E, ALA437D, ALA437E, ALA439D, ALA439E, ALA444D, ALA444E, ALA460D, ALA460E, ARG364D, ARG364E, ARG371D, ARG371E, ASN306D, ASN306E, ASN435D, ASN435E, ASP258D, ASP258E, ASP261E, ASP355D, ASP355E, ASP374D, ASP374E, ASP441D, ASP441E, ASP455D, ASP455E, ASP468D, ASP468E, ASP472D, ASP472E, CYS352D, GLN369D, GLN369E, GLN380D, GLN445D, GLN445E, GLN447D, GLN447E, GLN448D, GLN448E, GLN451D, GLN451E, GLN462D, GLN462E, GLU381D, GLU381E, GLU459D, GLU459E, GLY307D, GLY307E, GLY310D, GLY310E, GLY313D, GLY313E, GLY464D, GLY464E, GLY466D, GLY466E, GLY471D, GLY471E, HIS309D, HIS309E, HIS434D, HIS434E, ILE305D, ILE305E, ILE454D, ILE454E, ILE465D, ILE465E, ILE476E, LEU361E, LEU375D, LEU375E, LEU376D, LEU376E, LEU377D, LEU377E, LEU407D, LEU407E, LEU440D, LEU440E, LEU443D, LEU443E, LEU456D, LEU456E, LEU469D, LEU469E, LYS356D, LYS356E, LYS370D, LYS370E, LYS385D, LYS385E, LYS438D, LYS438E, LYS452D, LYS452E, LYS467D, LYS467E, MET458D, MET458E, PHE367D, PHE367E, PHE449D, PHE449E, PRO259D, PRO259E, PRO436D, PRO436E, SER363D, SER363E, SER470D, SER470E, THR303D, THR303E, THR308D, THR308E, THR368D, THR368E, THR372D, THR372E, THR442D, THR442E, TRP304D, TRP304E, TYR360D, TYR360E, TYR463D, TYR463E, VAL314D, VAL314E, VAL382D, VAL382E
• D-F: ALA114F, ALA118F, ALA128F, ALA132F, ALA312D, ALA317D, ALA348D, ARG141F, ARG147F, ARG221D, ARG225D, ARG325D, ARG350D, ASN113F, ASN115F, ASN124F, ASN142F, ASN222D, ASN74F, ASP138F, ASP29D, ASP318D, ASP327D, ASP328D, ASP355D, CYS116F, CYS119F, CYS136F, CYS139F, CYS27D, CYS349D, CYS352D, GLN351D, GLN60D, GLU126F, GLU131F, GLU197D, GLU223D, GLU33D, GLY26D, GLY313D, HIS120F, HIS140F, HIS309D, HIS335D, HIS353D, HIS73F, ILE332D, LEU198D, LEU34D, LEU361D, LEU75F, LYS117F, LYS133F, LYS134F, LYS149F, LYS329D, LYS330D, LYS331D, LYS356D, LYS35D, LYS59D, MET122F, MET130F, MET146F, MET148F, MET224D, PRO150F, PRO220D, PRO37D, SER129F, SER28D, SER31D, SER322D, SER333D, SER334D, SER354D, THR121F, THR123F, THR137F, THR315D, THR324D, THR32D, THR36D, TRP304D, TYR323D, TYR39D, VAL125F, VAL127F, VAL143F, VAL30D, VAL314D, VAL38D
• E-F: ALA104F, ALA157F, ALA25E, ALA311E, ALA312E, ALA317E, ALA348E, ARG141F, ARG147F, ARG154F, ARG221E, ARG225E, ARG325E, ARG347E, ARG350E, ARG40F, ASN222E, ASN50F, ASN93F, ASP100F, ASP138F, ASP158F, ASP29E, ASP318E, ASP327E, ASP328E, ASP343E, ASP355E, CYS27E, CYS319E, CYS349E, CYS352E, CYS43F, CYS46F, GLN144F, GLN351E, GLN39F, GLN60E, GLU155F, GLU159F, GLU223E, GLU33E, GLU345E, GLY26E, GLY310E, GLY313E, GLY33F, GLY53F, GLY96F, GLY99F, HIS145F, HIS309E, HIS335E, HIS353E, HIS47F, HIS56F, HIS97F, ILE102F, ILE151F, ILE332E, ILE48F, LEU101F, LEU103F, LEU34E, LEU58F, LEU95F, LYS109F, LYS133F, LYS149F, LYS329E, LYS330E, LYS331E, LYS356E, LYS35E, LYS57F, LYS59E, MET146F, MET148F, MET321E, MET346E, MET49F, MET92F, PHE42F, PRO150F, PRO358E, PRO37E, PRO41F, PRO51F, PRO98F, SER152F, SER28E, SER31E, SER322E, SER326E, SER333E, SER334E, SER354E, SER45F, THR137F, THR153F, THR315E, THR324E, THR32E, THR36E, THR37F, THR44F, THR55F, THR94F, TRP304E, TYR135F, TYR323E, TYR36F, TYR39E, TYR91F, VAL156F, VAL30E, VAL314E, VAL38E, VAL52F, VAL54F, VAL90F