2E51

crystal structure of basic winged bean lectin in complex with a blood group disaccharide

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 85
  • Norm. En. per Res.: -2.4126
• 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	-17.4684	-5.553	-177.264	-200.2854	86	5	12	8993	2	16	16
A-C	0.0	0.0	-0.3611	-0.3611	10	0	0	71	0	0	0
A-D	-13.4414	0.0	-45.7291	-59.1705	37	4	0	2377	0	10	7
B-C	-5.4144	0.0	-53.7794	-59.1938	39	7	0	2496	0	9	7
B-D	0.0	0.0	-1.4712	-1.4712	15	0	0	193	0	4	5
C-D	-25.8892	-7.5306	-171.653	-205.0728	85	7	12	8976	2	16	16

Interface residues

• A-B: ALA160A, ALA160B, ALA168A, ALA168B, ALA189A, ALA189B, ARG71A, ARG71B, ASN161A, ASN161B, ASP167A, ASP167B, ASP190A, ASP190B, GLU69A, GLU69B, GLY183A, GLY183B, HIS174A, HIS174B, ILE137A, ILE137B, ILE139A, ILE139B, ILE164A, ILE164B, ILE172A, ILE172B, ILE185A, ILE185B, ILE188A, ILE188B, ILE191A, ILE191B, LEU173A, LEU173B, LEU177A, LEU177B, LEU182B, LYS148A, LYS148B, LYS165A, LYS165B, LYS171A, LYS171B, PHE152B, PHE179A, PHE179B, PHE72A, PHE72B, PRO151A, PRO151B, PRO180A, PRO180B, SER169A, SER169B, SER67A, SER73A, SER73B, THR147A, THR147B, THR149A, THR149B, THR170A, THR170B, THR184A, THR184B, THR187A, THR187B, TYR166A, TYR186A, TYR186B, VAL150A, VAL150B, VAL162A, VAL162B, VAL163A, VAL163B, VAL175A, VAL175B, VAL176A, VAL176B, VAL178A, VAL178B, VAL192A, VAL192B
• A-C: ALA168A, ALA168C, ASN64A, ASN64C, PRO236A, PRO236C, SER169A, SER169C, THR170A, THR170C
• A-D: ARG127D, ASN128D, ASN142D, ASN64A, ASP131D, ASP140D, ASP190D, ASP193A, ASP59A, GLN133D, GLN196A, GLU200A, GLY63A, ILE145D, ILE191D, LEU194A, LEU198A, LYS148D, LYS171A, LYS195A, PHE118D, PRO132D, PRO199A, SER143D, SER146D, SER60A, THR129D, THR147D, THR149D, THR61A, THR62A, TRP130D, TRP58A, TYR110D, VAL141D, VAL144D, VAL197A
• B-C: ARG127B, ASN128B, ASN142B, ASN64C, ASP131B, ASP140B, ASP190B, ASP193C, ASP59C, GLN133B, GLN196B, GLN196C, GLU200C, GLY63C, ILE145B, ILE191B, ILE191C, LEU194C, LEU198C, LYS148B, LYS171C, LYS195C, PHE118B, PRO132B, PRO199C, SER143B, SER146B, SER60C, THR129B, THR147B, THR149B, THR61C, THR62C, TRP130B, TRP58C, TYR110B, VAL141B, VAL144B, VAL197C
• B-D: ASP193B, ASP193D, GLN196B, GLN196D, GLY63B, GLY63D, LYS171B, LYS171D, LYS195B, LYS195D, SER169B, SER169D, THR170B, THR170D, THR62B
• C-D: ALA160C, ALA160D, ALA168C, ALA168D, ALA189C, ALA189D, ARG71C, ARG71D, ASN161C, ASN161D, ASP167C, ASP167D, ASP190C, ASP190D, GLU69C, GLU69D, GLY183C, GLY183D, HIS174C, HIS174D, ILE137C, ILE137D, ILE139C, ILE139D, ILE164C, ILE164D, ILE172C, ILE172D, ILE185C, ILE185D, ILE188C, ILE188D, ILE191C, ILE191D, LEU173C, LEU173D, LEU177C, LEU177D, LEU182D, LYS148C, LYS148D, LYS165C, LYS165D, LYS171C, LYS171D, PHE179C, PHE179D, PHE72C, PHE72D, PRO151C, PRO151D, PRO180C, PRO180D, SER169C, SER169D, SER67D, THR147C, THR147D, THR149C, THR149D, THR170C, THR170D, THR184C, THR184D, THR187C, THR187D, THR70D, TYR166C, TYR166D, TYR186C, TYR186D, VAL150C, VAL150D, VAL162C, VAL162D, VAL163C, VAL163D, VAL175C, VAL175D, VAL176C, VAL176D, VAL178C, VAL178D, VAL192C, VAL192D