5CNA

refined structure of concanavalin a complexed with alpha- methyl-d-mannopyranoside at 2.0 angstroms resolution and comparison with the saccharide-free structure

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 103
  • Norm. En. per Res.: -4.356
• 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	-101.5396	-1.5791	-332.175	-435.2936	103	11	8	11631	0	22	25
A-C	-39.0887	-5.5781	-203.173	-247.8397	123	7	8	10042	5	23	23
A-D	0.0	-10.6962	-4.1231	-14.8193	10	0	0	292	0	2	5
B-C	0.0	-5.3682	-0.687	-6.0552	8	0	0	99	0	2	5
B-D	-23.27	-16.3932	-187.391	-227.0542	123	6	7	9590	4	24	24
C-D	-104.0598	-2.4536	-342.159	-448.6724	103	10	7	11726	0	22	24

Interface residues

• A-B: ALA125A, ALA125B, ALA177A, ALA177B, ALA186A, ALA186B, ARG90A, ARG90B, ASN118A, ASN118B, ASN124A, ASN124B, ASN131A, ASN131B, ASP136A, ASP136B, ASP139A, ASP139B, ASP151A, GLN132A, GLN132B, GLN137A, GLN137B, GLU122A, GLU122B, GLU183A, GLU183B, GLU87A, GLU87B, GLY152A, 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, SER184A, 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, HIS51A, HIS51C, ILE52A, ILE52C, ILE53A, ILE53C, LEU107A, LEU107C, LEU61A, LEU61C, LYS114A, LYS114C, LYS116A, LYS116C, LYS59A, LYS59C, MET129A, MET129C, PHE130A, 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, TRP109A, TRP109C, 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, MET129A, MET129D, THR120A, THR120D, THR123A, THR123D
• B-C: ASN69B, GLN132C, GLU122B, GLU122C, HIS121B, HIS121C, 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, HIS127D, HIS51B, HIS51D, ILE52B, ILE52D, ILE53B, ILE53D, LEU107B, LEU107D, LEU61B, LEU61D, LYS114B, LYS114D, LYS116B, LYS116D, LYS59B, LYS59D, MET129B, MET129D, PHE130B, PHE130D, PHE195B, PHE195D, PHE197B, PHE197D, 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, TRP109B, TRP109D, TYR54B, TYR54D, TYR67B, TYR67D, TYR77B, TYR77D, VAL187B, VAL187D, VAL188B, VAL188D, VAL47B, VAL47D, VAL57B, VAL57D, VAL64B, VAL64D, VAL65B, VAL65D, VAL75B, VAL75D
• C-D: ALA125C, ALA125D, ALA177C, ALA177D, ALA186D, ARG90C, ARG90D, ASN118C, ASN118D, ASN124C, ASN124D, ASN131C, ASN131D, ASN153C, ASP136C, ASP136D, ASP139C, ASP139D, ASP151D, 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