1MD2

cholera toxin b-pentamer with decavalent ligand bmsc-0013

• Total interactions analyzed: 10
• Total true interactions: 10
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 108
  • Norm. En. per Res.: -5.1886
• Hub Node: D(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
D-E	-91.6328	-84.3157	-384.422	-560.3704	108	22	10	15095	5	40	43
D-F	0.0	0.0	-0.0024	-0.0024	2	0	0	3	0	1	1
D-G	0.0	0.0	-0.0007	-0.0007	2	0	0	2	0	1	1
D-H	-86.6411	-80.9171	-375.39	-542.9482	106	18	10	14898	5	41	44
E-F	-79.8193	-79.994	-370.122	-529.9353	106	23	10	14604	5	39	44
E-G	0.0	0.0	-0.0025	-0.0025	2	0	0	3	0	2	1
E-H	0.0	0.0	-0.0013	-0.0013	4	0	0	4	0	2	1
F-G	-70.4571	-88.0682	-380.508	-539.0333	108	22	11	14755	7	40	42
F-H	0.0	0.0	-0.0024	-0.0024	2	0	0	3	0	2	1
G-H	-83.1893	-79.8797	-379.003	-542.072	108	23	10	14797	5	40	43

Interface residues

• D-E: ALA102D, ALA32E, ALA38E, ALA46E, ALA64D, ALA64E, ALA75D, ALA80D, ALA95D, ALA95E, ALA97D, ALA98D, ARG35E, ARG67D, ARG67E, ARG73D, ARG73E, ASN103D, ASN4D, ASP59D, ASP70D, ASP70E, ASP7D, CYS86D, GLN3D, GLN49D, GLN49E, GLN56D, GLN61D, GLU11D, GLU29E, GLU36E, GLU51D, GLU51E, GLU66D, GLU66E, GLU79D, GLU79E, GLU83D, GLY33E, GLY45E, HIS57D, HIS94E, ILE24E, ILE39E, ILE40E, ILE58D, ILE5D, ILE65D, ILE65E, ILE74D, ILE74E, ILE96D, ILE99D, LEU31E, LEU72D, LEU72E, LEU77D, LEU77E, LEU85D, LEU8D, LYS23E, LYS34E, LYS43E, LYS62D, LYS62E, LYS63D, LYS63E, LYS69D, LYS69E, LYS81D, LYS84D, LYS91E, MET101D, MET37E, MET68D, MET68E, PHE25E, PHE48E, PRO2D, PRO53D, PRO53E, PRO93E, SER100D, SER26E, SER30E, SER60D, THR15D, THR1D, THR28E, THR41E, THR47E, THR6D, THR71D, THR71E, THR78D, THR78E, THR92E, TRP88D, TYR12D, TYR27E, TYR76D, TYR76E, VAL50D, VAL50E, VAL52E, VAL82D, VAL87D
• D-F: ARG67D, ARG73F
• D-G: ARG67G, ARG73D
• D-H: ALA102H, ALA32D, ALA38D, ALA46D, ALA64D, ALA64H, ALA75H, ALA80H, ALA95D, ALA95H, ALA97H, ALA98H, ARG35D, ARG67D, ARG67H, ARG73D, ARG73H, ASN103H, ASN4H, ASP59H, ASP70D, ASP70H, ASP7H, CYS86H, GLN3H, GLN49D, GLN49H, GLN56H, GLN61H, GLU11H, GLU29D, GLU36D, GLU51D, GLU51H, GLU66D, GLU66H, GLU79D, GLU79H, GLU83H, GLY33D, GLY45D, HIS57H, HIS94D, ILE24D, ILE39D, ILE40D, ILE58H, ILE5H, ILE65D, ILE65H, ILE74D, ILE74H, ILE96H, ILE99H, LEU31D, LEU72D, LEU72H, LEU77D, LEU77H, LEU85H, LEU8H, LYS23D, LYS34D, LYS62D, LYS62H, LYS63D, LYS63H, LYS69D, LYS69H, LYS81H, LYS84H, LYS91D, MET101H, MET37D, MET68D, MET68H, PHE25D, PHE48D, PRO2H, PRO53D, PRO93D, SER100H, SER26D, SER30D, SER60H, THR15H, THR1H, THR28D, THR41D, THR47D, THR6H, THR71D, THR71H, THR78D, THR78H, THR92D, TRP88H, TYR12H, TYR27D, TYR76D, TYR76H, VAL50D, VAL50H, VAL52D, VAL82H, VAL87H
• E-F: ALA102E, ALA32F, ALA38F, ALA46F, ALA64E, ALA64F, ALA75E, ALA80E, ALA95E, ALA95F, ALA97E, ALA98E, ARG35F, ARG67E, ARG67F, ARG73E, ARG73F, ASN103E, ASN4E, ASP59E, ASP70E, ASP70F, ASP7E, CYS86E, GLN3E, GLN49E, GLN49F, GLN56E, GLN61E, GLU11E, GLU29F, GLU36F, GLU51E, GLU51F, GLU66E, GLU66F, GLU79E, GLU79F, GLU83E, GLY33F, GLY45F, HIS57E, HIS94F, ILE24F, ILE39F, ILE40F, ILE58E, ILE5E, ILE65E, ILE65F, ILE74E, ILE74F, ILE96E, ILE99E, LEU31F, LEU72E, LEU72F, LEU77E, LEU77F, LEU85E, LEU8E, LYS23F, LYS34F, LYS62E, LYS62F, LYS63E, LYS63F, LYS69E, LYS69F, LYS81E, LYS84E, LYS91F, MET101E, MET37F, MET68E, MET68F, PHE25F, PHE48F, PRO2E, PRO53F, PRO93F, SER100E, SER26F, SER30F, SER60E, THR15E, THR1E, THR28F, THR41F, THR47F, THR6E, THR71E, THR71F, THR78E, THR78F, THR92F, TRP88E, TYR12E, TYR27F, TYR76E, TYR76F, VAL50E, VAL50F, VAL52F, VAL82E, VAL87E
• E-G: ARG67E, ARG73G
• E-H: ARG67H, ARG73E, ILE74E, ILE74H
• F-G: ALA102F, ALA32G, ALA38G, ALA46G, ALA64F, ALA64G, ALA75F, ALA80F, ALA95F, ALA95G, ALA97F, ALA98F, ARG35G, ARG67F, ARG67G, ARG73F, ARG73G, ASN103F, ASN4F, ASP59F, ASP70F, ASP70G, ASP7F, CYS86F, GLN3F, GLN49F, GLN49G, GLN56F, GLN61F, GLU11F, GLU29G, GLU36G, GLU51F, GLU51G, GLU66F, GLU66G, GLU79F, GLU79G, GLU83F, GLY33G, GLY45G, HIS57F, HIS94G, ILE24G, ILE39G, ILE40G, ILE58F, ILE5F, ILE65F, ILE65G, ILE74F, ILE74G, ILE96F, ILE99F, LEU31G, LEU72F, LEU72G, LEU77F, LEU77G, LEU85F, LEU8F, LYS23G, LYS34G, LYS43G, LYS62F, LYS62G, LYS63F, LYS63G, LYS69F, LYS69G, LYS81F, LYS84F, LYS91G, MET101F, MET37G, MET68F, MET68G, PHE25G, PHE48G, PRO2F, PRO53F, PRO53G, PRO93G, SER100F, SER26G, SER30G, SER60F, THR15F, THR1F, THR28G, THR41G, THR47G, THR6F, THR71F, THR71G, THR78F, THR78G, THR92G, TRP88F, TYR12F, TYR27G, TYR76F, TYR76G, VAL50F, VAL50G, VAL52G, VAL82F, VAL87F
• F-H: ARG67F, ARG73H
• G-H: ALA102G, ALA32H, ALA38H, ALA46H, ALA64G, ALA64H, ALA75G, ALA80G, ALA95G, ALA95H, ALA97G, ALA98G, ARG35H, ARG67G, ARG67H, ARG73G, ARG73H, ASN103G, ASN4G, ASP59G, ASP70G, ASP70H, ASP7G, CYS86G, GLN3G, GLN49G, GLN49H, GLN56G, GLN61G, GLU11G, GLU29H, GLU36H, GLU51G, GLU51H, GLU66G, GLU66H, GLU79G, GLU79H, GLU83G, GLY33H, GLY45H, HIS57G, HIS94H, ILE24H, ILE39H, ILE40H, ILE58G, ILE5G, ILE65G, ILE65H, ILE74G, ILE74H, ILE96G, ILE99G, LEU31H, LEU72G, LEU72H, LEU77G, LEU77H, LEU85G, LEU8G, LYS23H, LYS34H, LYS43H, LYS62G, LYS62H, LYS63G, LYS63H, LYS69G, LYS69H, LYS81G, LYS84G, LYS91H, MET101G, MET37H, MET68G, MET68H, PHE25H, PHE48H, PRO2G, PRO53G, PRO53H, PRO93H, SER100G, SER26H, SER30H, SER60G, THR15G, THR1G, THR28H, THR41H, THR47H, THR6G, THR71G, THR71H, THR78G, THR78H, THR92H, TRP88G, TYR12G, TYR27H, TYR76G, TYR76H, VAL50G, VAL50H, VAL52H, VAL82G, VAL87G