2JEC

crystal structure of recombinant dioclea grandiflora lectin mutant e123a-h131n-k132q complexed with 5-bromo-4-chloro-3- indolyl-a-d-mannose

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 108
  • Norm. En. per Res.: -4.3819
• 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	-97.4563	-3.4938	-309.125	-410.0751	112	20	7	11469	0	19	19
A-C	0.0	32.3354	-3.6793	28.6561	6	0	0	64	0	4	2
A-D	-16.5961	-9.3947	-182.589	-208.5798	121	5	8	9525	0	20	18
B-C	-14.3195	-27.9369	-176.54	-218.7964	122	11	7	8779	4	20	18
B-D	0.0	0.0	-0.9202	-0.9202	6	0	0	97	0	2	2
C-D	-113.4056	-6.4645	-353.374	-473.2441	108	15	8	11752	0	19	18

Interface residues

• A-B: ALA123A, ALA123B, ALA125A, ALA125B, ALA148A, ALA179A, ALA179B, ALA188A, ARG92A, ARG92B, ASN120A, ASN120B, ASN126A, ASN126B, ASN133A, ASN133B, ASN138A, ASN138B, ASP124A, ASP124B, ASP141A, ASP141B, ASP147A, ASP153A, ASP220B, GLN134A, GLN134B, GLN137A, GLN137B, GLN145A, GLU185A, GLU185B, GLU89A, GLU89B, GLY146A, GLY154A, HIS129A, HIS129B, HIS182A, HIS182B, HIS5B, ILE122A, ILE122B, ILE143A, ILE143B, LEU109A, LEU109B, LEU117A, LEU117B, LEU128A, LEU128B, LEU142A, LEU142B, LEU144A, LYS116A, LYS116B, LYS118A, LYS118B, LYS140A, LYS140B, LYS160A, PHE113A, PHE113B, PHE130A, PHE130B, PHE132A, PHE132B, PHE135A, PHE135B, PHE149A, PHE177A, PHE177B, PRO139A, PRO139B, PRO180A, PRO180B, PRO88A, PRO88B, SER110A, SER110B, SER112A, SER112B, SER115A, SER115B, SER121A, SER121B, SER127A, SER127B, SER131A, SER131B, SER136A, SER136B, SER187A, SER187B, THR114A, THR114B, THR119A, THR119B, THR219A, THR219B, TRP111A, TRP111B, TRP184A, TRP184B, TRP90A, TRP90B, TYR178A, TYR178B, VAL181A, VAL181B, VAL91A, VAL91B
• A-C: ALA123A, ALA123C, ASP124A, ASP124C, ILE122A, ILE122C
• A-D: ALA123A, ALA123D, ALA125D, ALA188A, ALA188D, ALA191A, ALA191D, ALA60A, ALA60D, ALA65A, ALA65D, ARG62A, ARG62D, ASN120A, ASN120D, ASN133A, ASN133D, ASN57A, ASN57D, ASP124A, ASP124D, ASP194A, ASP194D, ASP80A, ASP80D, GLN45A, GLN45D, GLY50A, GLY50D, GLY71A, GLY71D, HIS129A, HIS53A, HIS53D, ILE122A, ILE122D, ILE27D, ILE29A, ILE29D, ILE54A, ILE54D, LEU109D, LEU63A, LEU63D, LYS116A, LYS116D, LYS118A, LYS118D, LYS48D, LYS61A, LYS61D, PHE197D, PHE199D, SER110A, SER110D, SER112A, SER121A, SER121D, SER131A, SER131D, SER187A, SER187D, SER192A, SER192D, SER55A, SER55D, SER58A, SER58D, SER64A, SER64D, SER68A, SER68D, SER70A, SER70D, SER72A, SER72D, SER73A, SER73D, SER74A, SER74D, SER78A, SER78D, THR114A, THR114D, THR119A, THR119D, THR196A, THR196D, THR198A, THR198D, THR51A, THR51D, THR75A, THR75D, THR76A, THR76D, TRP184A, TRP184D, TYR56A, TYR56D, TYR69A, TYR69D, TYR79A, TYR79D, VAL189A, VAL189D, VAL190A, VAL190D, VAL49A, VAL49D, VAL52A, VAL52D, VAL59A, VAL59D, VAL66A, VAL66D, VAL67A, VAL67D, VAL77A, VAL77D, VAL81A
• B-C: ALA123B, ALA123C, ALA125C, ALA188B, ALA188C, ALA191B, ALA191C, ALA195C, ALA60B, ALA60C, ALA65B, ALA65C, ARG62B, ARG62C, ASN120B, ASN120C, ASN133B, ASN133C, ASN57B, ASN57C, ASP124B, ASP124C, ASP194B, ASP194C, ASP80B, ASP80C, GLY50B, GLY50C, GLY71B, GLY71C, HIS129B, HIS129C, HIS53B, HIS53C, ILE122B, ILE122C, ILE27C, ILE29B, ILE29C, ILE54B, ILE54C, LEU109B, LEU109C, LEU63B, LEU63C, LYS116B, LYS116C, LYS118B, LYS118C, LYS186B, LYS61B, LYS61C, PHE193C, SER110B, SER110C, SER112B, SER112C, SER121B, SER121C, SER131B, SER131C, SER187B, SER187C, SER192B, SER192C, SER55B, SER55C, SER58B, SER58C, SER64B, SER64C, SER68B, SER68C, SER70B, SER70C, SER72B, SER72C, SER73B, SER73C, SER74B, SER74C, SER78B, SER78C, THR114B, THR114C, THR119B, THR119C, THR196B, THR196C, THR198B, THR198C, THR51B, THR51C, THR75B, THR75C, THR76B, THR76C, TRP184B, TRP184C, TYR56B, TYR56C, TYR69B, TYR69C, TYR79B, TYR79C, VAL189B, VAL189C, VAL190B, VAL190C, VAL49B, VAL49C, VAL52B, VAL52C, VAL59B, VAL59C, VAL66B, VAL66C, VAL67B, VAL67C, VAL77B, VAL77C, VAL81C
• B-D: ALA123B, ALA123D, ASP124B, ASP124D, ILE122B, ILE122D
• C-D: ALA123C, ALA123D, ALA125C, ALA125D, ALA179C, ALA179D, ALA188C, ALA188D, ARG92C, ARG92D, ASN120C, ASN120D, ASN126C, ASN126D, ASN133C, ASN133D, ASN138C, ASN138D, ASN218C, ASP124C, ASP124D, ASP141C, ASP141D, ASP153C, ASP220C, ASP220D, GLN134C, GLN134D, GLN137C, GLN137D, GLU185C, GLU185D, GLU89C, GLU89D, GLY154C, HIS129C, HIS129D, HIS182C, HIS182D, ILE122C, ILE122D, ILE143C, ILE143D, LEU109C, LEU109D, LEU117C, LEU117D, LEU128C, LEU128D, LEU142C, LEU142D, LYS116C, LYS116D, LYS118C, LYS118D, LYS140C, LYS140D, LYS186D, PHE113C, PHE113D, PHE130C, PHE130D, PHE132C, PHE132D, PHE135C, PHE135D, PHE177C, PHE177D, PRO139C, PRO139D, PRO180C, PRO180D, PRO88C, PRO88D, SER110C, SER110D, SER112C, SER112D, SER115C, SER115D, SER121C, SER121D, SER127C, SER127D, SER131C, SER131D, SER136C, SER136D, SER187C, SER187D, THR114C, THR114D, THR119C, THR119D, THR219C, THR219D, TRP111C, TRP111D, TRP184C, TRP184D, TRP90C, TRP90D, TYR178C, TYR178D, VAL181C, VAL181D, VAL91C, VAL91D