3MM5

dissimilatory sulfite reductase in complex with the substrate sulfite

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 506
  • Norm. En. per Res.: -5.6225
• 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	-425.4745	-253.5998	-2165.9	-2844.9742	506	74	36	78046	27	144	157
A-D	0.0	0.0	-24.4483	-24.4483	37	0	0	1227	0	3	6
A-E	-74.1848	-77.5559	-590.348	-742.0887	162	14	8	21970	8	71	57
B-D	-69.8397	-69.6977	-566.268	-705.8053	159	14	7	21340	9	69	58
B-E	-81.3618	57.5846	-284.386	-308.1632	72	11	5	9182	0	21	20
D-E	-416.5667	-296.3008	-2114.85	-2827.7175	504	87	35	77567	27	144	157

Interface residues

• A-B: ALA111A, ALA121B, ALA144B, ALA147B, ALA153B, ALA174A, ALA176B, ALA179A, ALA179B, ALA184A, ALA184B, ALA187B, ALA217A, ALA218B, ALA219B, ALA225A, ALA228A, ALA233A, ALA248A, ALA24B, ALA25A, ALA270A, ALA275B, ALA298A, ALA307A, ALA315A, ALA31A, ALA321A, ALA327A, ALA32A, ALA360B, ALA388A, ALA44A, ALA45B, ALA74B, ARG110B, ARG113A, ARG16B, ARG170A, ARG172B, ARG205A, ARG229A, ARG276B, ARG277B, ARG283A, ARG287A, ARG295B, ARG305A, ARG319B, ARG349B, ARG358A, ARG359B, ARG360A, ARG367A, ARG384A, ARG390A, ARG43B, ARG55B, ARG60B, ARG68B, ARG80A, ARG83B, ARG87B, ARG98A, ASN100A, ASN128A, ASN130B, ASN155A, ASN180B, ASN221A, ASN246B, ASN260A, ASN261B, ASN26B, ASN282A, ASN291B, ASN293A, ASN315B, ASN391A, ASN392A, ASN88B, ASN89B, ASP117A, ASP120B, ASP135A, ASP146B, ASP152A, ASP156B, ASP161A, ASP17B, ASP187A, ASP194A, ASP201A, ASP222A, ASP240A, ASP241A, ASP245A, ASP257A, ASP258B, ASP262B, ASP281A, ASP382A, ASP57A, ASP72B, ASP75B, ASP79B, ASP7A, ASP83A, ASP9B, CYS115B, CYS116A, CYS140B, CYS175A, CYS177B, CYS178B, CYS181A, CYS182B, CYS192A, CYS219A, CYS220B, CYS223A, CYS244B, CYS247B, CYS251B, CYS266A, CYS285A, CYS288A, CYS291A, CYS71B, GLN101A, GLN108B, GLN135B, GLN147A, GLN200A, GLN363B, GLN50A, GLU109B, GLU10A, GLU120A, GLU125B, GLU151A, GLU157A, GLU157B, GLU160B, GLU182A, GLU190A, GLU202A, GLU20A, GLU212B, GLU260B, GLU261A, GLU26A, GLU274B, GLU280B, GLU284A, GLU292B, GLU29A, GLU304A, GLU318B, GLU319A, GLU322B, GLU34B, GLU357B, GLU363A, GLU46B, GLU4B, GLU52A, GLU69B, GLU8A, GLU91B, GLY104A, GLY112B, GLY114A, GLY116B, GLY117B, GLY11B, GLY123A, GLY124B, GLY125A, GLY12A, GLY131A, GLY134A, GLY136B, GLY140A, GLY149B, GLY154A, GLY163A, GLY177A, GLY183B, GLY223B, GLY236A, GLY245B, GLY253B, GLY263B, GLY269A, GLY270B, GLY28B, GLY306A, GLY312A, GLY313A, GLY320A, GLY324A, GLY362A, GLY369A, GLY57B, GLY5B, GLY65A, GLY72A, GLY79A, GLY80B, HIS130A, HIS133B, HIS139B, HIS141B, HIS186B, HIS196B, HIS204A, HIS20B, HIS290A, HIS317B, HIS33B, HIS61A, HIS64A, HIS93A, HIS95A, ILE131B, ILE136A, ILE137A, ILE138B, ILE145B, ILE150B, ILE158A, ILE162A, ILE21A, ILE234A, ILE235A, ILE23B, ILE258A, ILE292A, ILE309A, ILE311A, ILE323A, ILE350B, ILE365A, ILE41B, ILE51B, ILE53A, ILE64B, ILE73B, ILE78A, ILE99A, LEU112A, LEU115A, LEU126A, LEU128B, LEU139A, LEU153A, LEU156A, LEU158B, LEU180A, LEU189A, LEU18B, LEU191A, LEU19B, LEU203A, LEU265A, LEU272B, LEU27A, LEU281B, LEU299A, LEU310A, LEU47A, LEU48A, LEU51A, LEU5A, LEU61B, LEU62B, LEU6A, LEU70B, LEU82B, LEU9A, LYS110A, LYS11A, LYS121A, LYS123B, LYS152B, LYS19A, LYS211A, LYS213A, LYS215A, LYS227A, LYS22A, LYS239A, LYS23A, LYS264A, LYS271B, LYS283B, LYS294A, LYS297A, LYS29B, LYS300A, LYS30A, LYS314A, LYS316B, LYS31B, LYS335A, LYS356A, LYS365B, LYS368A, LYS36A, LYS387A, LYS42B, LYS56A, LYS58A, LYS59A, LYS63A, LYS76B, LYS7B, MET155B, MET170B, MET176A, MET181B, MET197A, MET242B, MET250B, MET254B, MET256A, MET267B, MET278B, MET289A, MET28A, MET295A, MET370A, MET385A, MET97A, PHE106A, PHE10B, PHE113B, PHE129A, PHE138A, PHE150A, PHE15B, PHE160A, PHE162B, PHE17A, PHE183A, PHE257B, PHE317A, PHE330A, PHE354B, PHE357A, PHE358B, PHE364B, PHE56B, PHE92B, PHE93B, PHE94A, PRO102A, PRO114B, PRO12B, PRO13A, PRO13B, PRO143B, PRO148A, PRO159A, PRO15A, PRO172A, PRO178A, PRO214B, PRO220A, PRO221B, PRO252B, PRO255B, PRO259B, PRO267A, PRO279B, PRO290B, PRO293B, PRO294B, PRO296A, PRO316A, PRO329A, PRO352B, PRO389A, PRO41A, PRO4A, PRO59B, SER103A, SER108A, SER124A, SER129B, SER132A, SER148B, SER16A, SER173A, SER188B, SER215B, SER226A, SER230A, SER273B, SER282B, SER356B, SER361B, SER54A, SER63B, SER78B, SER82A, SER86B, THR109A, THR127A, THR133A, THR134B, THR141A, THR142B, THR163B, THR171A, THR188A, THR196A, THR210B, THR216B, THR222B, THR237A, THR249B, THR24A, THR268A, THR308A, THR351B, THR362B, THR58B, THR60A, THR66B, THR85B, THR8B, THR96A, TRP105A, TRP119A, TRP119B, TRP122A, TRP137B, TRP14A, TRP238A, TRP255A, TRP288B, TRP296B, TRP30B, TRP325A, TRP366A, TRP366B, TRP62A, TRP84B, TYR107A, TYR126B, TYR14B, TYR159B, TYR186A, TYR193A, TYR199A, TYR210A, TYR243B, TYR248B, TYR252A, TYR27B, TYR32B, TYR337A, TYR348B, TYR353B, TYR355B, TYR52B, TYR55A, TYR65B, TYR73A, TYR77B, TYR81A, TYR81B, VAL111B, VAL118A, VAL122B, VAL132B, VAL151B, VAL154B, VAL185B, VAL18A, VAL193B, VAL217B, VAL224A, VAL22B, VAL262A, VAL286A, VAL300B, VAL318A, VAL322A, VAL326A, VAL328A, VAL331A, VAL35B, VAL383A, VAL386A, VAL38A, VAL44B, VAL53B, VAL67B, VAL6B, VAL70A, VAL71A, VAL90B, VAL91A
• A-D: ALA315A, ALA315D, ALA321A, ALA321D, ALA406A, ASN391A, ASN391D, ASN392A, ASN392D, GLU319A, GLU319D, GLY320A, GLY320D, ILE323A, ILE323D, LYS264A, LYS264D, LYS403A, LYS403D, LYS58A, LYS58D, LYS59D, PHE317A, PHE317D, PHE394A, PHE394D, PRO316A, PRO316D, PRO393A, PRO393D, SER405D, TRP366D, TYR407A, VAL318A, VAL318D, VAL322A, VAL322D
• A-E: ALA176E, ALA179E, ALA224E, ALA264E, ALA265E, ALA321A, ALA381A, ALA388A, ALA406A, ARG197E, ARG283A, ARG287A, ARG326E, ARG331E, ARG349E, ARG367A, ARG371A, ARG379A, ARG384A, ARG390A, ARG414A, ASN180E, ASN203E, ASN246E, ASN261E, ASN282A, ASN291E, ASN391A, ASN392A, ASP204E, ASP237E, ASP258E, ASP262E, ASP281A, ASP325E, ASP346E, ASP347E, ASP382A, ASP400A, CYS178E, CYS241E, CYS244E, CYS285A, GLN342E, GLU205E, GLU239E, GLU260E, GLU280E, GLU284A, GLU319A, GLU330E, GLU334E, GLU339E, GLU363A, GLU372A, GLU380A, GLU398A, GLU401A, GLU409A, GLU410A, GLY194E, GLY245E, GLY269E, GLY320A, GLY328E, GLY369A, GLY415A, HIS186E, HIS196E, HIS343E, ILE192E, ILE195E, ILE201E, ILE266E, ILE321E, ILE327E, ILE345E, ILE350E, ILE365A, LEU256E, LEU281E, LEU335E, LEU338E, LEU344E, LEU374A, LEU402A, LEU411A, LYS235E, LYS240E, LYS283E, LYS356A, LYS368A, LYS375A, LYS387A, LYS399A, LYS403A, LYS412A, LYS413A, MET181E, MET242E, MET254E, MET267E, MET370A, MET385A, MET395A, MET416A, PHE257E, PHE332E, PHE333E, PHE340E, PHE373A, PHE394A, PHE396A, PHE397A, PRO199E, PRO200E, PRO202E, PRO221E, PRO255E, PRO259E, PRO267A, PRO287E, PRO290E, PRO389A, PRO393A, PRO404A, SER282E, SER356E, SER405A, THR198E, THR222E, THR233E, THR268A, THR298E, THR341E, THR351E, THR408A, TRP288E, TRP325A, TRP329E, TRP366A, TRP417A, TYR243E, TYR348E, TYR353E, TYR355E, TYR407A, VAL185E, VAL193E, VAL236E, VAL238E, VAL268E, VAL284E, VAL285E, VAL286A, VAL286E, VAL289E, VAL318A, VAL324E, VAL326A, VAL383A, VAL386A
• B-D: ALA176B, ALA179B, ALA224B, ALA264B, ALA265B, ALA321D, ALA381D, ALA388D, ALA406D, ARG197B, ARG277B, ARG283D, ARG287D, ARG326B, ARG331B, ARG349B, ARG367D, ARG371D, ARG379D, ARG384D, ARG390D, ARG414D, ASN180B, ASN203B, ASN246B, ASN261B, ASN282D, ASN391D, ASN392D, ASP204B, ASP237B, ASP258B, ASP262B, ASP281D, ASP325B, ASP346B, ASP347B, ASP382D, CYS178B, CYS241B, CYS244B, CYS285D, GLN342B, GLU239B, GLU260B, GLU280B, GLU284D, GLU319D, GLU330B, GLU334B, GLU339B, GLU363D, GLU372D, GLU380D, GLU398D, GLU401D, GLU409D, GLU410D, GLY194B, GLY245B, GLY269B, GLY269D, GLY320D, GLY328B, GLY369D, GLY415D, HIS186B, HIS196B, HIS343B, ILE195B, ILE201B, ILE266B, ILE321B, ILE323D, ILE327B, ILE345B, ILE350B, ILE365D, LEU256B, LEU281B, LEU335B, LEU338B, LEU344B, LEU374D, LEU402D, LEU411D, LYS235B, LYS240B, LYS283B, LYS356D, LYS368D, LYS375D, LYS387D, LYS399D, LYS403D, LYS412D, LYS413D, MET181B, MET242B, MET254B, MET267B, MET370D, MET385D, MET395D, MET416D, PHE257B, PHE332B, PHE333B, PHE340B, PHE373D, PHE394D, PHE396D, PHE397D, PRO199B, PRO200B, PRO202B, PRO221B, PRO255B, PRO259B, PRO267D, PRO287B, PRO290B, PRO389D, PRO393D, PRO404D, SER282B, SER356B, SER405D, THR198B, THR222B, THR268D, THR341B, THR351B, THR408D, TRP288B, TRP325D, TRP329B, TRP366D, TRP417D, TYR243B, TYR348B, TYR353B, TYR355B, TYR407D, VAL193B, VAL236B, VAL238B, VAL268B, VAL284B, VAL285B, VAL286B, VAL286D, VAL289B, VAL318D, VAL322D, VAL324B, VAL326D, VAL383D, VAL386D
• B-E: ALA360E, ARG326B, ARG326E, ARG331B, ARG331E, ARG349B, ARG349E, ARG359B, ARG359E, ASP325B, ASP325E, ASP346B, ASP346E, ASP347B, ASP347E, GLN363B, GLN363E, GLU280B, GLU280E, GLU330B, GLU330E, GLU334B, GLU334E, GLU357B, GLU357E, GLY328B, GLY328E, ILE327B, ILE327E, ILE345B, ILE345E, ILE350B, ILE350E, LEU281B, LEU281E, LEU344B, LEU344E, LYS283B, LYS283E, LYS365B, LYS365E, PHE332B, PHE332E, PHE340E, PHE354B, PHE354E, PHE358B, PHE358E, PHE364B, PHE364E, PRO352B, PRO352E, SER282B, SER282E, SER356B, SER356E, THR351B, THR351E, TRP329B, TRP329E, TRP366B, TRP366E, TYR348B, TYR348E, TYR353B, TYR353E, TYR355B, TYR355E, VAL284B, VAL284E, VAL324B, VAL324E
• D-E: ALA111D, ALA121E, ALA144E, ALA147E, ALA153E, ALA174D, ALA176E, ALA179D, ALA179E, ALA184D, ALA184E, ALA187E, ALA217D, ALA218E, ALA219E, ALA225D, ALA228D, ALA233D, ALA24E, ALA25D, ALA270D, ALA275E, ALA298D, ALA307D, ALA315D, ALA31D, ALA321D, ALA327D, ALA32D, ALA360E, ALA388D, ALA44D, ALA45E, ALA74E, ARG110E, ARG113D, ARG16E, ARG172E, ARG205D, ARG229D, ARG276E, ARG277E, ARG283D, ARG287D, ARG295E, ARG305D, ARG319E, ARG349E, ARG358D, ARG359E, ARG360D, ARG367D, ARG384D, ARG390D, ARG43E, ARG55E, ARG60E, ARG68E, ARG80D, ARG83E, ARG87E, ARG98D, ASN100D, ASN128D, ASN130E, ASN155D, ASN180E, ASN221D, ASN246E, ASN260D, ASN261E, ASN26E, ASN282D, ASN291E, ASN293D, ASN315E, ASN391D, ASN392D, ASN88E, ASN89E, ASP117D, ASP120E, ASP135D, ASP146E, ASP152D, ASP156E, ASP161D, ASP17E, ASP187D, ASP194D, ASP201D, ASP222D, ASP240D, ASP241D, ASP245D, ASP257D, ASP258E, ASP262E, ASP281D, ASP382D, ASP57D, ASP72E, ASP75E, ASP79E, ASP7D, ASP83D, ASP9E, CYS115E, CYS116D, CYS140E, CYS175D, CYS177E, CYS178E, CYS181D, CYS182E, CYS192D, CYS211E, CYS219D, CYS220E, CYS223D, CYS244E, CYS247E, CYS251E, CYS266D, CYS285D, CYS288D, CYS291D, CYS71E, GLN101D, GLN108E, GLN135E, GLN147D, GLN200D, GLN363E, GLN50D, GLU109E, GLU10D, GLU120D, GLU125E, GLU151D, GLU157D, GLU157E, GLU160E, GLU182D, GLU190D, GLU202D, GLU20D, GLU212E, GLU260E, GLU261D, GLU26D, GLU274E, GLU280E, GLU284D, GLU292E, GLU29D, GLU304D, GLU318E, GLU319D, GLU322E, GLU34E, GLU357E, GLU363D, GLU46E, GLU52D, GLU69E, GLU8D, GLU91E, GLY104D, GLY112E, GLY114D, GLY116E, GLY117E, GLY11E, GLY123D, GLY124E, GLY125D, GLY12D, GLY131D, GLY134D, GLY136E, GLY140D, GLY149E, GLY154D, GLY163D, GLY177D, GLY183E, GLY223E, GLY236D, GLY245E, GLY253E, GLY263E, GLY269D, GLY270E, GLY28E, GLY306D, GLY312D, GLY313D, GLY320D, GLY324D, GLY362D, GLY369D, GLY57E, GLY5E, GLY65D, GLY72D, GLY79D, GLY80E, HIS130D, HIS133E, HIS139E, HIS141E, HIS186E, HIS196E, HIS204D, HIS20E, HIS290D, HIS317E, HIS33E, HIS61D, HIS64D, HIS93D, HIS95D, ILE131E, ILE136D, ILE137D, ILE138E, ILE145E, ILE150E, ILE158D, ILE162D, ILE21D, ILE234D, ILE235D, ILE23E, ILE292D, ILE309D, ILE311D, ILE323D, ILE350E, ILE365D, ILE41E, ILE51E, ILE53D, ILE64E, ILE73E, ILE78D, ILE99D, LEU112D, LEU115D, LEU126D, LEU128E, LEU139D, LEU153D, LEU156D, LEU158E, LEU180D, LEU189D, LEU18E, LEU191D, LEU19E, LEU203D, LEU256E, LEU265D, LEU272E, LEU27D, LEU281E, LEU299D, LEU310D, LEU47D, LEU48D, LEU51D, LEU5D, LEU61E, LEU62E, LEU6D, LEU70E, LEU82E, LEU9D, LYS110D, LYS11D, LYS121D, LYS123E, LYS152E, LYS19D, LYS211D, LYS213D, LYS215D, LYS227D, LYS22D, LYS239D, LYS23D, LYS243D, LYS264D, LYS271E, LYS283E, LYS294D, LYS297D, LYS29E, LYS300D, LYS30D, LYS314D, LYS316E, LYS31E, LYS335D, LYS356D, LYS365E, LYS368D, LYS36D, LYS387D, LYS42E, LYS56D, LYS58D, LYS59D, LYS63D, LYS76E, LYS7E, MET155E, MET170E, MET176D, MET181E, MET197D, MET242E, MET250E, MET254E, MET256D, MET267E, MET278E, MET289D, MET28D, MET295D, MET370D, MET385D, MET97D, PHE106D, PHE10E, PHE113E, PHE129D, PHE138D, PHE150D, PHE15E, PHE160D, PHE162E, PHE17D, PHE183D, PHE257E, PHE317D, PHE330D, PHE354E, PHE357D, PHE358E, PHE364E, PHE56E, PHE92E, PHE93E, PHE94D, PRO102D, PRO114E, PRO12E, PRO13D, PRO13E, PRO143E, PRO148D, PRO159D, PRO15D, PRO172D, PRO178D, PRO214E, PRO220D, PRO221E, PRO252E, PRO255E, PRO259E, PRO267D, PRO279E, PRO290E, PRO293E, PRO294E, PRO296D, PRO316D, PRO329D, PRO352E, PRO389D, PRO41D, PRO4D, PRO59E, SER103D, SER108D, SER124D, SER129E, SER132D, SER148E, SER16D, SER173D, SER174E, SER188E, SER215E, SER226D, SER230D, SER273E, SER282E, SER356E, SER361E, SER54D, SER63E, SER78E, SER82D, SER86E, THR109D, THR127D, THR133D, THR134E, THR141D, THR142E, THR163E, THR171D, THR188D, THR196D, THR210E, THR216E, THR222E, THR237D, THR249E, THR24D, THR268D, THR308D, THR351E, THR362E, THR58E, THR60D, THR66E, THR85E, THR8E, THR96D, TRP105D, TRP119D, TRP119E, TRP137E, TRP14D, TRP238D, TRP255D, TRP288E, TRP296E, TRP30E, TRP325D, TRP366D, TRP366E, TRP62D, TRP84E, TYR107D, TYR126E, TYR14E, TYR159E, TYR186D, TYR193D, TYR199D, TYR210D, TYR243E, TYR248E, TYR252D, TYR27E, TYR32E, TYR337D, TYR348E, TYR353E, TYR355E, TYR52E, TYR55D, TYR65E, TYR73D, TYR77E, TYR81D, TYR81E, VAL107E, VAL111E, VAL118D, VAL122E, VAL132E, VAL151E, VAL154E, VAL185E, VAL18D, VAL193E, VAL224D, VAL22E, VAL262D, VAL286D, VAL318D, VAL322D, VAL326D, VAL328D, VAL331D, VAL35E, VAL383D, VAL386D, VAL38D, VAL44E, VAL53E, VAL67E, VAL6E, VAL70D, VAL71D, VAL90E, VAL91D