3AIE

crystal structure of glucansucrase from streptococcus mutans

• Total interactions analyzed: 28
• Total true interactions: 15
• Strongest Interaction:
  • Chains: C-H
  • Int. Res.: 127
  • Norm. En. per Res.: -1.6097
• 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	-9.4171	3.671	-108.201	-113.947	73	3	5	5555	0	29	20
A-C	0.0	0.0	-7.8707	-7.8707	10	0	0	286	0	2	8
A-D	-18.6019	23.852	-54.9587	-49.7086	49	1	0	2189	0	27	22
A-E	-16.1977	9.5517	-201.986	-208.6321	143	2	2	9239	0	27	25
A-G	0.0	18.6546	-21.6763	-3.0217	29	0	0	1210	2	16	13
B-C	0.0	0.0	-10.0755	-10.0755	24	1	0	492	0	7	7
B-F	-16.429	8.4061	-213.401	-221.4238	140	4	2	9353	0	27	23
B-G	0.0	1.2693	-22.311	-21.0417	31	0	1	1636	0	8	9
C-D	-8.1613	9.9854	-103.726	-101.902	73	2	5	5420	0	28	21
C-H	-18.3198	10.4478	-196.557	-204.429	127	2	1	8819	0	25	25
D-E	0.0	0.0	-0.045	-0.045	10	0	0	27	0	4	3
D-F	0.0	0.0	-2.8176	-2.8176	20	0	0	397	0	3	4
D-G	-17.669	9.2623	-209.164	-217.5707	139	2	2	9297	0	28	26
E-G	-20.9086	22.8266	-61.5899	-59.6719	49	2	0	2310	0	27	23
F-H	0.0	0.0	-0.0007	-0.0007	2	0	0	2	0	1	3

Interface residues

• A-B: ALA1010B, ALA1017B, ALA1024B, ALA496B, ALA497B, ALA506B, ALA747A, ALA763A, ALA785A, ALA801A, ALA802A, ALA837B, ARG750A, ARG789A, ARG794A, ASN461B, ASN465B, ASN503B, ASN761A, ASN792A, ASP492B, ASP749A, ASP772A, ASP781A, ASP793A, ASP803A, GLN1016B, GLN762A, GLN782A, GLU1013B, GLU1014B, GLU1021B, GLU796A, GLY499B, GLY786A, GLY823A, HIS454B, HIS501B, HIS510B, ILE500B, ILE798A, LEU1012B, LEU1015B, LEU1022B, LEU494B, LEU787A, LEU797A, LYS1018B, LYS1039B, LYS495B, LYS498B, LYS502B, LYS505B, LYS746A, LYS805A, PHE1011B, PHE799A, PRO1020B, PRO838B, SER748A, SER835B, THR791A, THR800A, THR836B, TRP819A, TYR1019B, TYR493B, TYR764A, TYR790A, VAL751A, VAL752A, VAL788A, VAL822A
• A-C: ALA824A, ALA825A, ALA826A, ARG726C, ASP827A, GLN828A, GLY823A, ILE727A, ILE727C, THR730A
• A-D: ALA573A, ALA577A, ALA577D, ALA717A, ALA717D, ALA757D, ALA758D, ARG726A, ARG726D, ASP722A, ASP722D, ASP725A, ASP725D, ASP841A, ASP841D, GLU574A, GLU574D, GLY716A, GLY716D, GLY724A, GLY724D, GLY842A, GLY842D, HIS501A, HIS501D, HIS526D, ILE727A, LEU718A, LEU718D, LYS502A, LYS502D, LYS715A, LYS715D, LYS719A, LYS719D, LYS843A, LYS843D, PRO838A, PRO838D, SER839A, SER839D, THR575A, THR721D, THR723A, THR723D, THR728A, THR728D, THR840A, THR840D
• A-E: ALA423A, ALA423E, ALA601A, ALA601E, ALA983A, ALA983E, ARG408A, ARG408E, ARG420A, ARG420E, ARG425A, ARG425E, ARG538A, ARG538E, ARG540A, ARG540E, ARG554A, ARG554E, ASN412A, ASN412E, ASN520A, ASN520E, ASN537A, ASN537E, ASN552A, ASN552E, ASN558A, ASN558E, ASN563A, ASN563E, ASN604A, ASN604E, ASN606A, ASN606E, ASN699A, ASN699E, ASN704A, ASN704E, ASN739A, ASN739E, ASN740A, ASN740E, ASP379A, ASP379E, ASP380A, ASP380E, ASP418A, ASP418E, ASP424A, ASP424E, ASP597E, GLN553A, GLN553E, GLN701A, GLN701E, GLU602A, GLU602E, GLU706A, GLU706E, GLY415A, GLY415E, GLY556A, GLY556E, GLY984A, GLY984E, ILE427A, ILE427E, ILE599A, ILE599E, ILE603A, ILE603E, LEU541A, LEU541E, LEU544A, LEU544E, LEU551A, LEU551E, LEU560A, LEU560E, LYS376A, LYS376E, LYS416A, LYS416E, LYS417A, LYS417E, LYS549A, LYS549E, LYS600A, LYS600E, LYS634A, LYS634E, MET557A, MET557E, PHE378A, PHE378E, PRO377A, PRO377E, PRO419A, PRO419E, PRO550A, PRO550E, PRO559A, PRO559E, PRO605A, PRO605E, PRO741A, PRO741E, PRO981A, PRO981E, SER542A, SER542E, SER546A, SER546E, SER555A, SER555E, SER705A, SER705E, SER742A, SER742E, SER813E, SER985A, SER985E, THR411A, THR411E, THR414A, THR414E, THR422A, THR422E, THR426A, THR426E, THR562A, THR562E, THR980A, THR980E, TYR421A, TYR421E, TYR519A, TYR519E, TYR545A, TYR545E, TYR635E, VAL982A, VAL982E
• A-G: ARG750A, ARG750G, ARG794A, ARG794G, ASN699A, ASN699G, ASN761G, ASN792A, ASN792G, ASP749A, ASP749G, ASP793A, ASP793G, GLN700A, GLN700G, GLN701A, GLN701G, GLY703A, GLY703G, ILE798A, ILE798G, LYS746A, LYS746G, SER748A, SER748G, VAL702A, VAL702G, VAL752A, VAL752G
• B-C: ALA757C, ALA758C, ARG726B, ARG726C, ASP722C, ASP725B, ASP725C, ASP841B, ASP841C, GLU574B, GLY724B, GLY724C, GLY842B, LYS719C, LYS760C, PRO838B, PRO838C, SER839B, SER839C, THR721C, THR723B, THR723C, THR840B, THR840C
• B-F: ALA423B, ALA423F, ALA601B, ALA601F, ALA983B, ALA983F, ARG408B, ARG408F, ARG420B, ARG420F, ARG425B, ARG425F, ARG538B, ARG538F, ARG540B, ARG540F, ARG554B, ARG554F, ASN412B, ASN412F, ASN520B, ASN520F, ASN537B, ASN537F, ASN552B, ASN552F, ASN558B, ASN558F, ASN563B, ASN563F, ASN604B, ASN604F, ASN606B, ASN606F, ASN699B, ASN699F, ASN704B, ASN704F, ASN739B, ASN739F, ASN740B, ASN740F, ASP379B, ASP379F, ASP380F, ASP418B, ASP418F, ASP424B, ASP424F, ASP976F, GLN553B, GLN553F, GLN701B, GLN701F, GLU602B, GLU602F, GLU706B, GLU706F, GLY415B, GLY415F, GLY556B, GLY556F, GLY984B, GLY984F, ILE427B, ILE427F, ILE599B, ILE599F, ILE603B, ILE603F, LEU541B, LEU541F, LEU544B, LEU544F, LEU551B, LEU551F, LEU560B, LEU560F, LYS376F, LYS416B, LYS416F, LYS417B, LYS417F, LYS549B, LYS549F, LYS600B, LYS600F, LYS634B, LYS634F, MET557B, MET557F, PHE378B, PHE378F, PRO377B, PRO377F, PRO419B, PRO419F, PRO550B, PRO550F, PRO559B, PRO559F, PRO605B, PRO605F, PRO741B, PRO741F, PRO981B, PRO981F, SER542B, SER542F, SER546B, SER546F, SER555B, SER555F, SER705B, SER705F, SER742B, SER742F, SER985B, SER985F, THR411B, THR411F, THR414B, THR414F, THR422B, THR422F, THR426B, THR426F, THR562B, THR562F, THR980B, THR980F, TYR421B, TYR421F, TYR519B, TYR519F, TYR545B, TYR545F, TYR635B, VAL982B, VAL982F
• B-G: ALA1017B, ALA1024B, ALA447B, ALA747G, ALA801G, ALA802G, ARG1025B, ARG744G, ARG750G, ASN402B, ASN704G, ASP1035B, ASP749G, GLN1016B, GLU1013B, LEU1022B, LEU745G, LYS1026B, LYS746G, LYS805G, MET1034B, PHE1023B, PRO1020B, PRO1033B, PRO1036B, PRO443B, SER1037B, SER748G, THR800G, VAL1032B, VAL1038B
• C-D: ALA1010D, ALA1017D, ALA1024D, ALA496D, ALA497D, ALA506D, ALA747C, ALA763C, ALA785C, ALA801C, ALA802C, ALA837D, ARG750C, ARG789C, ARG794C, ASN461D, ASN465D, ASN503D, ASN761C, ASN792C, ASP492D, ASP749C, ASP772C, ASP781C, ASP793C, ASP803C, GLN1016D, GLN762C, GLN782C, GLU1013D, GLU1014D, GLU1021D, GLU796C, GLY499D, GLY786C, GLY795C, GLY823C, HIS454D, HIS501D, HIS510D, ILE798C, LEU1012D, LEU1015D, LEU1022D, LEU787C, LEU797C, LYS1018D, LYS1039D, LYS1041D, LYS495D, LYS498D, LYS502D, LYS505D, LYS746C, LYS805C, PHE1011D, PHE799C, PRO1020D, PRO838D, SER748C, SER835D, THR791C, THR800C, THR836D, TRP819C, TYR1019D, TYR493D, TYR764C, TYR790C, VAL751C, VAL752C, VAL788C, VAL822C
• C-H: ALA423C, ALA423H, ALA601H, ALA983C, ARG408C, ARG408H, ARG420C, ARG420H, ARG425C, ARG425H, ARG538C, ARG538H, ARG540C, ARG540H, ARG554C, ARG554H, ASN412C, ASN412H, ASN520C, ASN520H, ASN537C, ASN537H, ASN552C, ASN552H, ASN558C, ASN558H, ASN563C, ASN563H, ASN604H, ASN606C, ASN606H, ASN699C, ASN699H, ASN704C, ASN704H, ASN739C, ASN739H, ASN740C, ASN740H, ASP379C, ASP379H, ASP380H, ASP418C, ASP418H, ASP424C, ASP424H, GLN553C, GLN553H, GLN701C, GLN701H, GLU602H, GLU706C, GLU706H, GLY415C, GLY415H, GLY556C, GLY556H, GLY984C, ILE427C, ILE427H, ILE599H, ILE603H, LEU541C, LEU541H, LEU544C, LEU544H, LEU551C, LEU551H, LEU560C, LEU560H, LYS376C, LYS376H, LYS416C, LYS416H, LYS417C, LYS417H, LYS549C, LYS549H, LYS600C, LYS600H, LYS634H, MET557C, MET557H, PHE378C, PHE378H, PRO377C, PRO377H, PRO419C, PRO419H, PRO550C, PRO550H, PRO559C, PRO559H, PRO605C, PRO605H, PRO741C, PRO741H, PRO981C, SER542C, SER542H, SER546C, SER546H, SER555C, SER555H, SER705C, SER705H, SER742C, SER742H, SER985C, THR411C, THR411H, THR414C, THR414H, THR422C, THR422H, THR426C, THR426H, THR562C, THR562H, THR980C, TYR421C, TYR421H, TYR519C, TYR519H, TYR545C, TYR545H, VAL982C
• D-E: ARG750D, ARG750E, ARG794D, ARG794E, GLN701D, GLN701E, LYS746D, LYS746E, SER748D, SER748E
• D-F: ALA747F, ALA785F, ALA801F, ARG750F, ASN402D, ASP1035D, ASP1076D, GLY1031D, GLY786F, LYS1026D, LYS746F, MET1034D, PRO1033D, PRO1036D, PRO443D, SER1037D, SER748F, TYR403D, VAL1032D, VAL1038D
• D-G: ALA423D, ALA423G, ALA601D, ALA601G, ALA983D, ALA983G, ARG408D, ARG408G, ARG420D, ARG420G, ARG425D, ARG425G, ARG538D, ARG538G, ARG540D, ARG540G, ARG554D, ARG554G, ASN412D, ASN412G, ASN520D, ASN520G, ASN537D, ASN537G, ASN552D, ASN552G, ASN558D, ASN558G, ASN563D, ASN563G, ASN604D, ASN604G, ASN606D, ASN606G, ASN699D, ASN699G, ASN704D, ASN704G, ASN739D, ASN739G, ASN740D, ASN740G, ASP379D, ASP379G, ASP380G, ASP418D, ASP418G, ASP424D, ASP424G, GLN553D, GLN553G, GLN701D, GLN701G, GLU602D, GLU602G, GLU706D, GLU706G, GLY415D, GLY415G, GLY556D, GLY556G, GLY984D, GLY984G, ILE427D, ILE427G, ILE599D, ILE599G, ILE603D, ILE603G, LEU541D, LEU541G, LEU544D, LEU544G, LEU551D, LEU551G, LEU560D, LEU560G, LYS376D, LYS376G, LYS416D, LYS416G, LYS417D, LYS417G, LYS549D, LYS549G, LYS600D, LYS600G, LYS634D, LYS634G, MET557D, MET557G, PHE378D, PHE378G, PRO377D, PRO377G, PRO419D, PRO419G, PRO550D, PRO550G, PRO559D, PRO559G, PRO605D, PRO605G, PRO741D, PRO741G, PRO981D, PRO981G, SER542D, SER542G, SER546D, SER546G, SER555D, SER555G, SER705D, SER705G, SER742D, SER742G, SER985D, SER985G, THR411D, THR411G, THR414D, THR414G, THR422D, THR422G, THR426D, THR426G, THR562D, THR562G, THR980D, THR980G, TYR421D, TYR421G, TYR519D, TYR519G, TYR545D, TYR545G, VAL982D, VAL982G
• E-G: ALA573G, ALA576G, ALA577E, ALA577G, ALA717E, ALA717G, ALA757E, ALA758E, ARG726E, ARG726G, ASP722E, ASP722G, ASP725E, ASP725G, ASP841E, ASP841G, GLU574E, GLU574G, GLY716E, GLY716G, GLY724E, GLY724G, GLY842E, GLY842G, HIS526E, HIS846G, ILE727E, ILE727G, LEU718E, LEU718G, LYS502G, LYS715E, LYS715G, LYS719E, LYS719G, LYS843E, LYS843G, PRO838E, PRO838G, SER839E, SER839G, THR575G, THR721E, THR723E, THR723G, THR728E, THR728G, THR840E, THR840G
• F-H: ASP725H, THR840F