2XWZ

structure of the recombinant native nitrite reductase from alcaligenes xylosoxidans complexed with nitrite

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: B-F
  • Int. Res.: 203
  • Norm. En. per Res.: -5.0314
• Hub Node: C(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-D	-190.6231	-86.471	-699.928	-977.0221	205	32	10	27168	11	71	76
A-E	-208.973	-75.8501	-701.441	-986.2641	207	31	11	26815	11	71	73
B-C	-193.113	-111.1765	-710.987	-1015.2765	204	34	10	26899	12	71	75
B-F	-185.679	-128.8227	-706.87	-1021.3718	203	29	10	26748	13	70	74
C-D	-12.4876	-18.0009	-17.5283	-48.0168	16	1	0	765	0	5	4
C-E	0.0	6.028	-17.761	-11.733	16	0	0	855	0	2	1
C-F	-194.2584	-107.5624	-706.962	-1008.7829	208	29	10	26976	12	71	75
D-E	-189.9271	-106.0295	-706.403	-1002.3596	204	32	10	26827	10	71	72
D-F	0.0	-10.1123	-6.8169	-16.9292	15	0	0	465	0	2	1
E-F	-13.1808	25.5193	-138.152	-125.8135	61	4	4	5159	0	6	7

Interface residues

• A-D: ALA103D, ALA114D, ALA120D, ALA131D, ALA242D, ALA265D, ALA282D, ALA296A, ALA305A, ALA330A, ALA332A, ALA3D, ALA83D, ALA96D, ALA99D, ARG117D, ARG122D, ARG205D, ARG244A, ARG244D, ARG247A, ARG247D, ARG270A, ARG278A, ARG278D, ARG336A, ASN107D, ASN109D, ASN243D, ASN266D, ASN299A, ASN301A, ASN321A, ASN81D, ASN85D, ASN90D, ASP121D, ASP176D, ASP245A, ASP245D, ASP256A, ASP271A, ASP2D, ASP322A, ASP323A, ASP4D, ASP92D, CYS130D, GLN113D, GLN160A, GLN202D, GLN241D, GLN269A, GLN269D, GLN291A, GLN327A, GLN76D, GLU112D, GLU133D, GLU260A, GLU260D, GLU273A, GLU304A, GLU307A, GLU34D, GLU71D, GLY101D, GLY102D, GLY111D, GLY124D, GLY134D, GLY252A, GLY253A, GLY255A, GLY262D, GLY279D, GLY280D, GLY283D, GLY293A, GLY309A, GLY95D, GLY98D, HIS129D, HIS139D, HIS211A, HIS249A, HIS254A, HIS300A, HIS313A, HIS89D, HIS8D, HIS94D, ILE212A, ILE251A, ILE277A, ILE277D, ILE303A, ILE314A, ILE328A, ILE334A, ILE39D, LEU100D, LEU105D, LEU116D, LEU148D, LEU177D, LEU207A, LEU207D, LEU250A, LEU272A, LEU286A, LEU298A, LEU302A, LEU308A, LEU324A, LEU6D, LEU77D, LEU79D, LYS104D, LYS119D, LYS181A, LYS263D, LYS290A, LYS326A, LYS329A, LYS49A, MET135D, MET204D, MET325A, PHE118D, PHE126D, PHE264D, PHE276A, PHE276D, PHE289A, PHE306A, PHE93D, PRO110D, PRO132D, PRO137D, PRO159A, PRO159D, PRO209A, PRO209D, PRO248A, PRO267A, PRO267D, PRO268A, PRO268D, PRO292A, PRO331A, PRO333A, PRO335A, PRO82D, SER123D, SER145D, SER210A, SER240D, SER281D, THR106D, THR115D, THR125D, THR147D, THR200D, THR206D, THR208A, THR208D, THR246A, THR246D, THR261A, THR261D, THR274A, THR288A, THR38D, THR78D, THR84D, THR97D, TRP138D, TRP257A, TRP259D, TRP275A, TRP320A, TYR128D, TYR178A, TYR178D, TYR187A, TYR197D, TYR287A, TYR295A, TYR297A, TYR74D, VAL108D, VAL127D, VAL136D, VAL140D, VAL141D, VAL150D, VAL201D, VAL203D, VAL258A, VAL294A, VAL32D, VAL75D, VAL80D, VAL91D
• A-E: 4127CB7.4239, 6126CB9.6036, ALA103A, ALA114A, ALA120A, ALA131A, ALA242A, ALA265A, ALA282A, ALA296E, ALA305E, ALA330E, ALA332E, ALA3A, ALA83A, ALA96A, ALA99A, ARG117A, ARG122A, ARG205A, ARG244A, ARG244E, ARG247A, ARG247E, ARG270E, ARG278A, ARG278E, ARG336E, ASN107A, ASN109A, ASN243A, ASN266A, ASN299E, ASN301E, ASN321E, ASN81A, ASN85A, ASN90A, ASP121A, ASP176A, ASP176E, ASP245A, ASP245E, ASP256E, ASP271E, ASP2A, ASP2A5, ASP322E, ASP323E, ASP4A, ASP92A, CYS130A, GLN113A, GLN160E, GLN202A, GLN241A, GLN269A, GLN269E, GLN291E, GLN327E, GLN76A, GLU112A, GLU133A, GLU260A, GLU260E, GLU273E, GLU304E, GLU307E, GLU34A, GLU71A, GLY101A, GLY102A, GLY111A, GLY124A, GLY134A, GLY252E, GLY253E, GLY255E, GLY262A, GLY279A, GLY280A, GLY283A, GLY293E, GLY95A, GLY98A, HIS129A, HIS139A, HIS211E, HIS249E, HIS254E, HIS300E, HIS313E, HIS89A, HIS8A, HIS94A, ILE212E, ILE251E, ILE277A, ILE277E, ILE303E, ILE314E, ILE328E, ILE334E, ILE39A, LEU100A, LEU105A, LEU116A, LEU148A, LEU177A, LEU207A, LEU207E, LEU250E, LEU272E, LEU286E, LEU298E, LEU302E, LEU308E, LEU324E, LEU6A, LEU77A, LEU79A, LYS104A, LYS119A, LYS181E, LYS263A, LYS290E, LYS326E, LYS329E, LYS49E, MET135A, MET204A, MET325E, PHE118A, PHE126A, PHE264A, PHE276A, PHE276E, PHE289E, PHE306E, PHE93A, PRO110A, PRO132A, PRO137A, PRO159E, PRO209A, PRO209E, PRO248E, PRO267A, PRO267E, PRO268A, PRO268E, PRO292E, PRO331E, PRO333E, PRO335E, PRO82A, SER123A, SER145A, SER210E, SER240A, SER281A, THR106A, THR115A, THR125A, THR147A, THR200A, THR206A, THR208A, THR208E, THR246A, THR246E, THR261A, THR261E, THR274E, THR288E, THR38A, THR78A, THR84A, THR97A, TRP138A, TRP257E, TRP259A, TRP275E, TRP320E, TYR128A, TYR178A, TYR178E, TYR187E, TYR197A, TYR287E, TYR295E, TYR297E, TYR74A, VAL108A, VAL127A, VAL136A, VAL140A, VAL141A, VAL150A, VAL201A, VAL203A, VAL258E, VAL294E, VAL32A, VAL75A, VAL80A, VAL91A
• B-C: ALA103C, ALA114C, ALA120C, ALA131C, ALA242C, ALA265C, ALA282C, ALA296B, ALA305B, ALA330B, ALA332B, ALA3C, ALA83C, ALA96C, ALA99C, ARG117C, ARG122C, ARG205C, ARG244B, ARG244C, ARG247B, ARG247C, ARG270B, ARG278B, ARG278C, ARG336B, ASN107C, ASN109C, ASN243C, ASN266C, ASN299B, ASN301B, ASN321B, ASN81C, ASN85C, ASN90C, ASP121C, ASP176C, ASP245B, ASP245C, ASP256B, ASP271B, ASP2C, ASP322B, ASP323B, ASP47B, ASP4C, ASP92C, CYS130C, GLN113C, GLN160B, GLN202C, GLN241C, GLN269B, GLN269C, GLN291B, GLN327B, GLN76C, GLU112C, GLU133C, GLU260B, GLU260C, GLU273B, GLU304B, GLU307B, GLU34C, GLU71C, GLY101C, GLY102C, GLY111C, GLY124C, GLY134C, GLY252B, GLY253B, GLY255B, GLY262C, GLY279C, GLY280C, GLY283C, GLY293B, GLY309B, GLY95C, GLY98C, HIS129C, HIS139C, HIS211B, HIS249B, HIS254B, HIS300B, HIS313B, HIS89C, HIS8C, HIS94C, ILE212B, ILE251B, ILE277B, ILE277C, ILE303B, ILE314B, ILE328B, ILE334B, ILE39C, LEU100C, LEU105C, LEU116C, LEU148C, LEU177C, LEU207B, LEU207C, LEU250B, LEU272B, LEU286B, LEU298B, LEU302B, LEU308B, LEU324B, LEU6C, LEU77C, LEU79C, LYS104C, LYS119C, LYS181B, LYS263C, LYS290B, LYS326B, LYS329B, LYS49B, MET135C, MET204C, MET325B, PHE118C, PHE126C, PHE264C, PHE276B, PHE276C, PHE289B, PHE306B, PHE93C, PRO110C, PRO132C, PRO137C, PRO159B, PRO209B, PRO209C, PRO248B, PRO267B, PRO267C, PRO268B, PRO268C, PRO292B, PRO331B, PRO333B, PRO335B, PRO82C, SER123C, SER145C, SER210B, SER240C, SER281C, THR106C, THR115C, THR125C, THR147C, THR200C, THR206C, THR208B, THR208C, THR246B, THR246C, THR261B, THR261C, THR274B, THR288B, THR38C, THR78C, THR84C, THR97C, TRP138C, TRP257B, TRP259C, TRP275B, TRP320B, TYR128C, TYR178B, TYR178C, TYR187B, TYR197C, TYR287B, TYR295B, TYR297B, TYR74C, VAL108C, VAL127C, VAL136C, VAL140C, VAL141C, VAL201C, VAL203C, VAL258B, VAL294B, VAL32C, VAL75C, VAL80C, VAL91C
• B-F: ALA103B, ALA114B, ALA120B, ALA131B, ALA242B, ALA265B, ALA282B, ALA296F, ALA305F, ALA330F, ALA332F, ALA3B, ALA83B, ALA96B, ALA99B, ARG117B, ARG122B, ARG205B, ARG244B, ARG244F, ARG247B, ARG247F, ARG270F, ARG278B, ARG278F, ASN107B, ASN109B, ASN243B, ASN266B, ASN299F, ASN301F, ASN321F, ASN81B, ASN85B, ASN90B, ASP121B, ASP176B, ASP245B, ASP245F, ASP256F, ASP271F, ASP2B, ASP322F, ASP323F, ASP47F, ASP4B, ASP92B, CYS130B, GLN113B, GLN160F, GLN202B, GLN241B, GLN269B, GLN269F, GLN291F, GLN327F, GLN76B, GLU112B, GLU133B, GLU260B, GLU260F, GLU273F, GLU304F, GLU307F, GLU34B, GLU71B, GLY101B, GLY102B, GLY111B, GLY124B, GLY134B, GLY252F, GLY253F, GLY255F, GLY262B, GLY279B, GLY280B, GLY283B, GLY293F, GLY309F, GLY95B, GLY98B, HIS129B, HIS139B, HIS211F, HIS249F, HIS254F, HIS300F, HIS313F, HIS89B, HIS8B, HIS94B, ILE212F, ILE251F, ILE277B, ILE277F, ILE303F, ILE314F, ILE328F, ILE334F, ILE39B, LEU100B, LEU105B, LEU116B, LEU148B, LEU177B, LEU207B, LEU207F, LEU250F, LEU272F, LEU286F, LEU298F, LEU302F, LEU308F, LEU324F, LEU6B, LEU77B, LEU79B, LYS104B, LYS119B, LYS181F, LYS263B, LYS290F, LYS326F, LYS329F, LYS49F, MET135B, MET204B, MET325F, PHE118B, PHE126B, PHE264B, PHE276B, PHE276F, PHE289F, PHE306F, PHE93B, PRO110B, PRO132B, PRO137B, PRO159F, PRO209B, PRO209F, PRO248F, PRO267B, PRO267F, PRO268B, PRO268F, PRO292F, PRO331F, PRO333F, PRO335F, PRO82B, SER123B, SER145B, SER210F, SER240B, SER281B, THR106B, THR115B, THR125B, THR147B, THR200B, THR206B, THR208B, THR208F, THR246B, THR246F, THR261B, THR261F, THR274F, THR288F, THR38B, THR78B, THR84B, THR97B, TRP138B, TRP257F, TRP259B, TRP275F, TRP320F, TYR128B, TYR178B, TYR178F, TYR187F, TYR197B, TYR287F, TYR295F, TYR297F, TYR74B, VAL108B, VAL127B, VAL136B, VAL140B, VAL141B, VAL201B, VAL203B, VAL258F, VAL294F, VAL32B, VAL75B, VAL80B, VAL91B
• C-D: ALA305D, ALA332C, ARG336C, ASP47D, ASP48D, GLU307D, GLY309D, HIS313D, ILE303D, LEU302D, LEU308D, LYS49D, PHE306D, PRO333C, PRO335C, VAL218D
• C-E: ALA332C, ARG205E, ARG336C, GLU133E, GLY134E, ILE334C, MET135E, PRO132E, PRO137E, PRO331C, PRO333C, PRO335C, TRP138E, TYR197E, VAL136E, VAL201E
• C-F: ALA103F, ALA114F, ALA120F, ALA131F, ALA242F, ALA265F, ALA282F, ALA296C, ALA305C, ALA330C, ALA332C, ALA3F, ALA83F, ALA96F, ALA99F, ARG117F, ARG122F, ARG205F, ARG244C, ARG244F, ARG247C, ARG247F, ARG270C, ARG278C, ARG278F, ARG336C, ASN107F, ASN109F, ASN243F, ASN266F, ASN299C, ASN301C, ASN321C, ASN81F, ASN85F, ASN90F, ASP121F, ASP176F, ASP245C, ASP245F, ASP256C, ASP271C, ASP2F, ASP322C, ASP323C, ASP47C, ASP4F, ASP92F, CYS130F, GLN113F, GLN160C, GLN202F, GLN241F, GLN269C, GLN269F, GLN291C, GLN327C, GLN76F, GLU112F, GLU133F, GLU260C, GLU260F, GLU273C, GLU304C, GLU307C, GLU34F, GLU71F, GLY101F, GLY102F, GLY111F, GLY124F, GLY134F, GLY252C, GLY253C, GLY255C, GLY262F, GLY279F, GLY280F, GLY283F, GLY293C, GLY309C, GLY95F, GLY98F, HIS129F, HIS139F, HIS211C, HIS249C, HIS254C, HIS300C, HIS313C, HIS89F, HIS8F, HIS94F, ILE212C, ILE251C, ILE277C, ILE277F, ILE303C, ILE314C, ILE328C, ILE334C, ILE39F, LEU100F, LEU105F, LEU116F, LEU148F, LEU177F, LEU207C, LEU207F, LEU250C, LEU272C, LEU286C, LEU298C, LEU302C, LEU308C, LEU324C, LEU6F, LEU77F, LEU79F, LYS104F, LYS119F, LYS181C, LYS263F, LYS290C, LYS326C, LYS329C, LYS49C, MET135F, MET204F, MET325C, PHE118F, PHE126F, PHE264F, PHE276C, PHE276F, PHE289C, PHE306C, PHE93F, PRO110F, PRO132F, PRO137F, PRO159C, PRO159F, PRO209C, PRO209F, PRO248C, PRO267C, PRO267F, PRO268C, PRO268F, PRO292C, PRO331C, PRO333C, PRO335C, PRO82F, SER123F, SER145F, SER210C, SER240F, SER281F, THR106F, THR115F, THR125F, THR147F, THR200F, THR206F, THR208C, THR208F, THR246C, THR246F, THR261C, THR261F, THR274C, THR288C, THR38F, THR51C, THR78F, THR84F, THR97F, TRP138F, TRP257C, TRP259F, TRP275C, TRP320C, TYR128F, TYR178C, TYR178F, TYR187C, TYR197F, TYR287C, TYR295C, TYR297C, TYR74F, VAL108F, VAL127F, VAL136F, VAL140F, VAL141F, VAL150F, VAL201F, VAL203F, VAL218C, VAL258C, VAL294C, VAL32F, VAL75F, VAL80F, VAL91F
• D-E: ALA103E, ALA114E, ALA120E, ALA131E, ALA242E, ALA265E, ALA282E, ALA296D, ALA305D, ALA330D, ALA332D, ALA3E, ALA83E, ALA96E, ALA99E, ARG117E, ARG122E, ARG205E, ARG244D, ARG244E, ARG247D, ARG247E, ARG270D, ARG278D, ARG278E, ASN107E, ASN109E, ASN243E, ASN266E, ASN299D, ASN301D, ASN321D, ASN81E, ASN85E, ASN90E, ASP121E, ASP176E, ASP245D, ASP245E, ASP256D, ASP271D, ASP2E, ASP322D, ASP323D, ASP47D, ASP4E, ASP92E, CYS130E, GLN113E, GLN160D, GLN202E, GLN241E, GLN269D, GLN269E, GLN291D, GLN327D, GLN76E, GLU112E, GLU133E, GLU260D, GLU260E, GLU273D, GLU304D, GLU307D, GLU34E, GLU71E, GLY101E, GLY102E, GLY111E, GLY124E, GLY134E, GLY252D, GLY253D, GLY255D, GLY262E, GLY279E, GLY280E, GLY283E, GLY293D, GLY309D, GLY95E, GLY98E, HIS129E, HIS139E, HIS211D, HIS249D, HIS254D, HIS300D, HIS313D, HIS89E, HIS8E, HIS94E, ILE212D, ILE251D, ILE277D, ILE277E, ILE303D, ILE314D, ILE328D, ILE334D, ILE39E, LEU100E, LEU105E, LEU116E, LEU148E, LEU177E, LEU207D, LEU207E, LEU250D, LEU272D, LEU286D, LEU298D, LEU302D, LEU308D, LEU324D, LEU6E, LEU77E, LEU79E, LYS104E, LYS119E, LYS181D, LYS263E, LYS290D, LYS326D, LYS329D, LYS49D, MET135E, MET204E, MET325D, PHE118E, PHE126E, PHE264E, PHE276D, PHE276E, PHE289D, PHE306D, PHE93E, PRO110E, PRO132E, PRO137E, PRO159D, PRO209D, PRO209E, PRO248D, PRO267D, PRO267E, PRO268D, PRO268E, PRO292D, PRO331D, PRO333D, PRO335D, PRO82E, SER123E, SER145E, SER210D, SER240E, SER281E, THR106E, THR115E, THR125E, THR147E, THR200E, THR206E, THR208D, THR208E, THR246D, THR246E, THR261D, THR261E, THR274D, THR288D, THR38E, THR51D, THR78E, THR84E, THR97E, TRP138E, TRP257D, TRP259E, TRP275D, TRP320D, TYR128E, TYR178D, TYR178E, TYR187D, TYR197E, TYR287D, TYR295D, TYR297D, TYR74E, VAL108E, VAL127E, VAL136E, VAL140E, VAL141E, VAL201E, VAL203E, VAL258D, VAL294D, VAL32E, VAL75E, VAL80E, VAL91E
• D-F: ALA194F, ALA332D, ARG205F, ARG336D, ASP199F, GLN202F, GLY134F, GLY198F, ILE334D, MET135F, MET87F, PRO333D, THR200F, TYR197F, VAL201F
• E-F: ALA191F, ALA194E, ALA194F, ALA83E, ALA83F, ALA86E, ALA86F, ASN107E, ASN109E, ASN109F, ASN81E, ASN81F, ASN85E, ASN85F, GLN113F, GLU112E, GLU112F, GLU133E, GLU195E, GLU195F, GLU41E, GLU41F, GLY111E, GLY111F, GLY134E, GLY198E, GLY198F, HIS139E, HIS139F, HIS89E, HIS89F, LEU193E, LEU193F, LYS104E, MET135E, MET135F, MET56E, MET87E, MET87F, PRO110E, PRO110F, PRO132E, PRO82E, PRO82F, PRO88E, PRO88F, SER196E, SER196F, THR192E, THR192F, THR84E, THR84F, TRP138E, TRP138F, TYR190F, TYR197E, TYR197F, VAL108E, VAL108F, VAL136E, VAL201E