1TEI

structure of concanavalin a complexed to beta-d-glcnac (1,2)alpha-d- man-(1,6)[beta-d-glcnac(1,2)alpha-d-man (1,6)]alpha-d-man

• Total interactions analyzed: 28
• Total true interactions: 14
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 105
  • Norm. En. per Res.: -4.1827
• Hub Node: A(4)

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	-99.2626	-1.7289	-326.839	-427.8305	104	11	7	11474	0	22	24
A-C	-9.2788	-29.7053	-149.263	-188.2471	121	10	8	9223	3	24	22
A-D	0.0	6.3308	-9.1617	-2.8309	8	0	0	344	0	2	7
A-G	-5.3464	26.5153	-31.652	-10.4831	43	0	1	1553	0	8	7
B-C	0.0	8.0105	-6.8774	1.1331	10	0	0	268	0	2	5
B-D	-16.2033	-37.8482	-144.599	-198.6505	120	7	8	8952	2	23	23
B-G	0.0	-13.5814	-7.1834	-20.7648	31	0	0	732	1	5	1
C-D	-95.3034	-1.8558	-318.609	-415.7682	101	15	8	11316	0	22	25
E-F	-100.2564	-3.7291	-335.197	-439.1825	105	12	8	11463	0	22	25
E-G	-10.9144	-33.2589	-152.627	-196.8004	117	21	8	8778	5	22	22
E-H	0.0	7.4941	-15.5802	-8.0861	12	0	0	457	0	2	7
F-G	0.0	9.4909	-10.6827	-1.1918	10	0	0	326	0	2	6
F-H	-17.4632	-30.5863	-138.904	-186.9535	118	10	8	8337	2	22	24
G-H	-85.5918	-2.8265	-322.024	-410.4424	103	14	7	11422	0	22	25

Interface residues

• A-B: ALA125A, ALA125B, ALA177A, ALA177B, ARG90A, ARG90B, ASN118A, ASN118B, ASN124A, ASN124B, ASN131A, ASN131B, ASN153B, ASN216B, ASP136A, ASP136B, ASP139A, ASP139B, ASP151B, ASP218B, GLN132A, GLN132B, GLN137A, GLN137B, GLU122A, GLU122B, GLU183A, GLU183B, GLU87A, GLU87B, GLY152A, GLY152B, HIS121A, HIS121B, HIS127A, HIS127B, HIS180A, HIS180B, ILE141A, ILE141B, ILE217A, ILE217B, LEU107A, LEU107B, LEU115A, LEU115B, LEU126A, LEU126B, LEU140A, LEU140B, LYS114A, LYS114B, LYS116A, LYS116B, LYS135A, LYS135B, LYS138A, LYS138B, MET129A, MET129B, PHE111A, PHE111B, PHE128A, PHE128B, PHE130A, PHE130B, PHE133A, PHE133B, PHE175A, PHE175B, PRO178A, PRO178B, PRO86A, PRO86B, SER108A, SER108B, SER110A, SER110B, SER113A, SER113B, SER117A, SER117B, SER119A, SER119B, SER134A, SER134B, SER185A, SER185B, THR112A, THR112B, THR120A, THR120B, THR123A, THR123B, TRP109A, TRP109B, TRP88A, TRP88B, TYR176A, TYR176B, VAL179A, VAL179B, VAL89A, VAL89B
• A-C: ALA186A, ALA186C, ALA189A, ALA189C, ALA193A, ALA193C, ALA50A, ALA50C, ALA63A, ALA63C, ALA70A, ALA70C, ALA73A, ALA73C, ARG60A, ARG60C, ASN118A, ASN118C, ASN131A, ASN131C, ASN55A, ASN55C, ASN69A, ASN69C, ASP58A, ASP58C, ASP71A, ASP71C, ASP78A, ASP78C, GLU122A, GLU122C, GLU192A, GLU192C, GLY48A, GLY48C, HIS121A, HIS121C, HIS127A, HIS127C, HIS51A, HIS51C, ILE52A, ILE52C, ILE53A, ILE53C, LEU107A, LEU107C, LEU61A, LEU61C, LYS114A, LYS114C, LYS116A, LYS116C, LYS59A, LYS59C, MET129A, MET129C, PHE130C, PHE195A, PHE195C, PHE197A, PHE197C, PRO68A, PRO68C, SER108A, SER108C, SER110A, SER110C, SER117A, SER117C, SER119A, SER119C, SER185A, SER185C, SER190A, SER190C, SER56A, SER56C, SER62A, SER62C, SER66A, SER66C, SER72A, SER72C, SER76A, SER76C, THR112A, THR112C, THR120A, THR120C, THR123A, THR123C, THR194A, THR194C, THR196A, THR196C, THR49A, THR49C, THR74A, THR74C, TYR54A, TYR54C, TYR67A, TYR67C, TYR77A, TYR77C, VAL187A, VAL187C, VAL188A, VAL188C, VAL47A, VAL47C, VAL57A, VAL57C, VAL64A, VAL64C, VAL65A, VAL65C, VAL75A, VAL75C
• A-D: GLU122A, GLU122D, HIS121A, HIS121D, THR120A, THR120D, THR123A, THR123D
• A-G: ALA1A, ALA1G, ALA236G, ARG158A, ARG172A, ARG90A, ASN216A, ASN216G, ASN237G, ASP145A, ASP218A, ASP218G, ASP235G, ASP2A, ASP2G, GLN143A, GLY144A, GLY224A, GLY224G, ILE141A, ILE217A, ILE221A, ILE221G, LEU140A, LEU142A, LEU174A, LEU229G, LYS138A, LYS30G, PRO222A, PRO222G, PRO234G, SER219A, SER220A, SER220G, SER223A, SER223G, SER225A, SER225G, THR226G, THR3G, TYR176A, VAL170A
• B-C: GLU122B, GLU122C, HIS121B, HIS121C, MET129B, MET129C, THR120B, THR120C, THR123B, THR123C
• B-D: ALA186B, ALA186D, ALA189B, ALA189D, ALA193B, ALA193D, ALA50B, ALA50D, ALA63B, ALA63D, ALA70B, ALA70D, ALA73B, ALA73D, ARG60B, ARG60D, ASN118B, ASN118D, ASN131B, ASN131D, ASN55B, ASN55D, ASN69B, ASN69D, ASP58B, ASP58D, ASP71B, ASP71D, ASP78B, ASP78D, GLU122B, GLU122D, GLU192B, GLU192D, GLY48B, GLY48D, HIS121B, HIS121D, HIS127B, HIS127D, HIS51B, HIS51D, ILE52B, ILE52D, ILE53B, ILE53D, LEU107B, LEU107D, LEU61B, LEU61D, LYS114B, LYS114D, LYS116B, LYS116D, LYS59B, LYS59D, MET129B, MET129D, PHE130B, PHE195B, PHE195D, PHE197B, PRO68B, PRO68D, SER108B, SER108D, SER110B, SER110D, SER117B, SER117D, SER119B, SER119D, SER185B, SER185D, SER190B, SER190D, SER56B, SER56D, SER62B, SER62D, SER66B, SER66D, SER72B, SER72D, SER76B, SER76D, THR112B, THR112D, THR120B, THR120D, THR123B, THR123D, THR194B, THR194D, THR196B, THR196D, THR49B, THR49D, THR74B, THR74D, TYR54B, TYR54D, TYR67B, TYR67D, TYR77B, TYR77D, VAL187B, VAL187D, VAL188B, VAL188D, VAL47B, VAL47D, VAL57B, VAL57D, VAL64B, VAL64D, VAL65B, VAL65D, VAL75B, VAL75D
• B-G: ALA1B, ARG158G, ARG90B, ASN162G, ASN216B, ASP145G, ASP218B, ASP2B, GLN143B, GLN166G, GLY144B, GLY167G, GLY224G, GLY98G, ILE141B, ILE217B, ILE221B, LEU142B, LEU99G, LYS101G, PRO202G, SER160G, SER161G, SER168G, SER169G, SER219B, SER220B, SER223B, SER223G, THR226G, TYR176B
• C-D: ALA125C, ALA125D, ALA177C, ALA177D, ARG90C, ARG90D, ASN118C, ASN118D, ASN124C, ASN124D, ASN131C, ASN131D, ASN153C, ASP136C, ASP136D, ASP139C, ASP139D, GLN132C, GLN132D, GLN137C, GLN137D, GLU122C, GLU122D, GLU183C, GLU183D, GLU87C, GLU87D, GLY152C, GLY152D, HIS121C, HIS121D, HIS127C, HIS127D, HIS180C, HIS180D, ILE141C, ILE141D, ILE217C, ILE217D, LEU107C, LEU107D, LEU115C, LEU115D, LEU126C, LEU126D, LEU140C, LEU140D, LYS114C, LYS114D, LYS116C, LYS116D, LYS135C, LYS135D, LYS138C, LYS138D, MET129C, MET129D, PHE111C, PHE111D, PHE128C, PHE128D, PHE130C, PHE130D, PHE133C, PHE133D, PHE175C, PHE175D, PRO178C, PRO178D, PRO86C, PRO86D, SER108C, SER108D, SER110C, SER110D, SER113C, SER113D, SER117C, SER117D, SER119C, SER119D, SER134C, SER134D, SER185C, SER185D, THR112C, THR112D, THR120C, THR120D, THR123C, THR123D, TRP109C, TRP109D, TRP88C, TRP88D, TYR176C, TYR176D, VAL179C, VAL179D, VAL89C, VAL89D
• E-F: ALA125E, ALA125F, ALA177E, ALA177F, ARG90E, ARG90F, ASN118E, ASN118F, ASN124E, ASN124F, ASN131E, ASN131F, ASN153E, ASN153F, ASP136E, ASP136F, ASP139E, ASP139F, ASP218F, GLN132E, GLN132F, GLN137E, GLN137F, GLU122E, GLU122F, GLU183E, GLU183F, GLU87E, GLU87F, GLY152E, GLY152F, HIS121E, HIS121F, HIS127E, HIS127F, HIS180E, HIS180F, ILE141E, ILE141F, ILE217E, ILE217F, LEU107E, LEU107F, LEU115E, LEU115F, LEU126E, LEU126F, LEU140E, LEU140F, LYS114E, LYS114F, LYS116E, LYS116F, LYS135E, LYS135F, LYS138E, LYS138F, MET129E, MET129F, PHE111E, PHE111F, PHE128E, PHE128F, PHE130E, PHE130F, PHE133E, PHE133F, PHE175E, PHE175F, PRO178E, PRO178F, PRO86E, PRO86F, SER108E, SER108F, SER110E, SER110F, SER113E, SER113F, SER117E, SER117F, SER119E, SER119F, SER134E, SER134F, SER185E, SER185F, THR112E, THR112F, THR120E, THR120F, THR123E, THR123F, THR148F, THR196F, TRP109E, TRP109F, TRP88E, TRP88F, TYR176E, TYR176F, VAL179E, VAL179F, VAL89E, VAL89F
• E-G: ALA186E, ALA186G, ALA189E, ALA189G, ALA193E, ALA50E, ALA50G, ALA63E, ALA63G, ALA70E, ALA70G, ALA73E, ALA73G, ARG60E, ARG60G, ASN118E, ASN118G, ASN131E, ASN131G, ASN55E, ASN55G, ASN69E, ASN69G, ASP58E, ASP58G, ASP71E, ASP71G, ASP78E, ASP78G, GLU122G, GLU192E, GLU192G, GLY48E, GLY48G, HIS121E, HIS121G, HIS127E, HIS127G, HIS51E, HIS51G, ILE25E, ILE52E, ILE52G, ILE53E, ILE53G, LEU107E, LEU107G, LEU61E, LEU61G, LYS114E, LYS114G, LYS116E, LYS116G, LYS59E, LYS59G, MET129E, MET129G, PHE195E, PHE195G, PRO68E, PRO68G, SER108E, SER108G, SER110E, SER110G, SER117E, SER117G, SER119E, SER119G, SER185E, SER185G, SER190E, SER190G, SER56E, SER56G, SER62E, SER62G, SER66E, SER66G, SER72E, SER72G, SER76E, SER76G, THR112E, THR112G, THR120E, THR120G, THR123E, THR123G, THR194E, THR194G, THR196E, THR196G, THR49E, THR49G, THR74E, THR74G, TYR54E, TYR54G, TYR67E, TYR67G, TYR77E, TYR77G, VAL187E, VAL187G, VAL188E, VAL188G, VAL47E, VAL47G, VAL57E, VAL57G, VAL64E, VAL64G, VAL65E, VAL65G, VAL75E, VAL75G
• E-H: ALA125E, ASN124E, GLU122E, GLU122H, HIS121E, HIS121H, MET129E, MET129H, THR120E, THR120H, THR123E, THR123H
• F-G: GLU122F, GLU122G, HIS121F, HIS121G, MET129F, MET129G, THR120F, THR120G, THR123F, THR123G
• F-H: ALA186F, ALA186H, ALA189F, ALA189H, ALA193F, ALA193H, ALA50F, ALA50H, ALA63F, ALA63H, ALA70F, ALA70H, ALA73F, ALA73H, ARG60F, ARG60H, ASN118F, ASN118H, ASN131F, ASN131H, ASN55F, ASN55H, ASN69F, ASN69H, ASP58F, ASP58H, ASP71F, ASP71H, ASP78F, ASP78H, GLU122H, GLU192F, GLU192H, GLY48F, GLY48H, HIS121F, HIS121H, HIS127F, HIS127H, HIS51F, HIS51H, ILE52F, ILE52H, ILE53F, ILE53H, LEU107F, LEU107H, LEU61F, LEU61H, LYS114F, LYS114H, LYS116F, LYS116H, LYS59F, LYS59H, MET129F, MET129H, PHE130F, PHE195F, PHE195H, PRO68F, PRO68H, SER108F, SER108H, SER110F, SER110H, SER117F, SER117H, SER119F, SER119H, SER185F, SER185H, SER190F, SER190H, SER56F, SER56H, SER62F, SER62H, SER66F, SER66H, SER72F, SER72H, SER76F, SER76H, THR112F, THR112H, THR120F, THR120H, THR123F, THR123H, THR194F, THR194H, THR196F, THR196H, THR49F, THR49H, THR74F, THR74H, TYR54F, TYR54H, TYR67F, TYR67H, TYR77F, TYR77H, VAL187F, VAL187H, VAL188F, VAL188H, VAL47F, VAL47H, VAL57F, VAL57H, VAL64F, VAL64H, VAL65F, VAL65H, VAL75F, VAL75H
• G-H: ALA125G, ALA125H, ALA177G, ALA177H, ARG90G, ARG90H, ASN118G, ASN118H, ASN124G, ASN124H, ASN131G, ASN131H, ASN153G, ASN153H, ASP136G, ASP136H, ASP139G, ASP139H, ASP151H, GLN132G, GLN132H, GLN137G, GLN137H, GLU122G, GLU122H, GLU183G, GLU183H, GLU87G, GLU87H, GLY152G, GLY152H, HIS121G, HIS121H, HIS127G, HIS127H, HIS180G, HIS180H, ILE141G, ILE141H, ILE217G, ILE217H, LEU107G, LEU107H, LEU115G, LEU115H, LEU126G, LEU126H, LEU140G, LEU140H, LYS114G, LYS114H, LYS116G, LYS116H, LYS135G, LYS135H, LYS138G, LYS138H, MET129G, MET129H, PHE111G, PHE111H, PHE128G, PHE128H, PHE130G, PHE130H, PHE133G, PHE133H, PHE175G, PHE175H, PRO178G, PRO178H, PRO86G, PRO86H, SER108G, SER108H, SER110G, SER110H, SER113G, SER113H, SER117G, SER117H, SER119G, SER119H, SER134G, SER134H, SER185G, SER185H, THR112G, THR112H, THR120G, THR120H, THR123G, THR123H, TRP109G, TRP109H, TRP88G, TRP88H, TYR176G, TYR176H, VAL179G, VAL179H, VAL89G, VAL89H