2VNV

crystal structure of bcla lectin from burkholderia cenocepacia in complex with alpha-methyl-mannoside at 1.7 angstrom resolution

• Total interactions analyzed: 10
• Total true interactions: 8
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 134
  • Norm. En. per Res.: -3.5716
• 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	-24.4001	-2.8899	-442.588	-469.8779	138	16	22	17662	0	35	26
A-C	-2.9844	17.4808	-11.8196	2.6768	12	0	0	423	0	2	4
A-E	0.0	0.0	-1.5557	-1.5557	5	0	0	61	0	0	0
B-C	-22.1917	0.0	-67.2202	-89.4119	55	4	0	3120	0	8	7
B-D	-3.0457	18.6292	-12.493	3.0905	12	0	0	447	0	2	4
B-E	0.0	0.0	-0.5187	-0.5187	3	0	0	30	0	0	0
C-D	-29.7117	-2.4554	-446.428	-478.5951	134	12	22	17445	0	36	25
C-E	0.0	0.0	281.742	281.742	13	30	0	322	2	0	0

Interface residues

• A-B: ALA23A, ALA23B, ALA27A, ALA27B, ALA29A, ALA29B, ALA30A, ALA30B, ALA60A, ALA60B, ALA81A, ALA81B, ALA84A, ALA84B, ALA87A, ALA87B, ARG22A, ARG22B, ARG54A, ARG54B, ARG58A, ARG58B, ARG85A, ARG85B, ARG9A, ARG9B, ASN102A, ASN102B, ASN117A, ASN117B, ASN28A, ASN28B, ASN90A, ASN90B, ASP113A, ASP113B, ASP115A, ASP115B, ASP118A, ASP118B, ASP55A, ASP55B, ASP83A, ASP83B, ASP95A, ASP95B, GLN124A, GLN124B, GLU109A, GLU109B, GLU59A, GLU59B, GLY104A, GLY104B, GLY111A, GLY119A, GLY119B, GLY128A, GLY128B, GLY56A, GLY56B, GLY91A, GLY91B, GLY96A, HIS112B, ILE105A, ILE105B, ILE120A, ILE120B, ILE127A, ILE127B, ILE24A, ILE24B, ILE89A, ILE89B, LEU123A, LEU123B, LEU51A, LEU51B, LEU86A, LEU86B, LYS92A, LYS92B, LYS93A, LYS93B, PHE103A, PHE103B, PHE13A, PHE13B, PHE21A, PHE21B, PHE25A, PHE25B, PHE26A, PHE26B, PHE99A, PHE99B, PRO126A, PRO126B, PRO57A, PRO57B, PRO88A, PRO88B, PRO98A, PRO98B, SER108A, SER108B, SER114A, SER114B, SER7B, SER94A, SER94B, SER97A, SER97B, THR100A, THR100B, THR52A, THR52B, THR53A, THR53B, THR61A, THR61B, THR82A, THR82B, TRP125A, TRP125B, TYR116A, TYR116B, VAL101A, VAL101B, VAL106A, VAL106B, VAL107A, VAL107B, VAL121A, VAL121B, VAL122A, VAL122B
• A-C: ASN18C, ASN63C, ASP113A, ASP115A, ASP20C, GLY65C, HIS112A, ILE127C, SER114A, SER64C, THR19C, TYR116A
• A-E: ASP113A, ASP115A, HIS112A, HIS1E, SER114A
• B-C: ALA1B, ASN18B, ASN18C, ASN63B, ASN63C, ASN66B, ASN66C, ASP20B, ASP20C, ASP2C, ASP41B, ASP95B, ASP95C, GLN4B, GLN4C, GLY128B, GLY128C, GLY40B, GLY40C, GLY65B, GLY65C, GLY67B, GLY67C, GLY91B, GLY91C, GLY96B, GLY96C, ILE39B, ILE39C, LYS68B, LYS93B, LYS93C, PHE99B, PHE99C, PRO126B, PRO126C, PRO16B, PRO16C, PRO17B, PRO17C, PRO98B, PRO98C, SER3B, SER3C, SER42B, SER64B, SER64C, SER97B, SER97C, THR100B, THR100C, THR19B, THR19C, VAL101B, VAL101C
• B-D: ASN18B, ASN63B, ASP113D, ASP115D, ASP20B, GLY65B, HIS112D, ILE127B, SER114D, SER64B, THR19B, TYR116D
• B-E: HIS1E, LYS93B, SER97B
• C-D: ALA23C, ALA23D, ALA27C, ALA27D, ALA29C, ALA29D, ALA30C, ALA30D, ALA60C, ALA60D, ALA81C, ALA81D, ALA84C, ALA84D, ALA87C, ALA87D, ARG22C, ARG22D, ARG54C, ARG54D, ARG58C, ARG58D, ARG85C, ARG85D, ARG9C, ARG9D, ASN102C, ASN102D, ASN117C, ASN117D, ASN28C, ASN28D, ASN90C, ASN90D, ASP113C, ASP113D, ASP115C, ASP115D, ASP118C, ASP118D, ASP55C, ASP55D, ASP83C, ASP83D, ASP95C, ASP95D, GLN124C, GLN124D, GLU109C, GLU109D, GLU59C, GLU59D, GLY104C, GLY104D, GLY111C, GLY119C, GLY119D, GLY128C, GLY128D, GLY56C, GLY56D, GLY91C, GLY91D, ILE105C, ILE105D, ILE120C, ILE120D, ILE127C, ILE127D, ILE24C, ILE24D, ILE89C, ILE89D, LEU123C, LEU123D, LEU51C, LEU86C, LEU86D, LYS92C, LYS92D, LYS93C, LYS93D, PHE103C, PHE103D, PHE13C, PHE13D, PHE21C, PHE21D, PHE25C, PHE25D, PHE26C, PHE26D, PHE99C, PHE99D, PRO126C, PRO126D, PRO57C, PRO57D, PRO88C, PRO88D, PRO98C, PRO98D, SER108C, SER108D, SER114C, SER114D, SER94C, SER94D, SER97C, SER97D, THR100C, THR100D, THR52C, THR52D, THR53C, THR53D, THR61C, THR61D, THR82C, THR82D, TRP125C, TRP125D, TYR116C, TYR116D, VAL101C, VAL101D, VAL106C, VAL106D, VAL107C, VAL107D, VAL121C, VAL121D, VAL122C, VAL122D
• C-E: ASN18C, ASN63C, ASP20C, GLY65C, HIS1E, ILE127C, ILE15C, ILE39C, LEU62C, PHE21C, SER64C, THR19C, THR61C