1LTB

2.6 angstroms crystal structure of partially-activated e. coli heat-labile enterotoxin (lt)

• Total interactions analyzed: 21
• Total true interactions: 20
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 108
  • Norm. En. per Res.: -5.2329
• Hub Node: E(5)

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	-94.6971	-76.4571	-393.995	-565.1492	108	26	5	14963	5	45	45
D-F	0.0	0.0	-0.0004	-0.0004	2	0	0	1	0	2	1
D-H	-86.7392	-60.6596	-356.709	-504.1078	108	19	5	13908	5	45	45
D-A	0.0	0.0	-1.2246	-1.2246	6	0	0	100	0	7	6
D-C	-4.4779	-9.6371	-80.0979	-94.2129	38	3	2	3259	2	14	13
E-F	-91.6702	-78.0146	-370.588	-540.2728	109	21	5	14330	4	45	45
E-G	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	0	1
E-H	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	0	1
E-A	0.0	0.0	-5.7426	-5.7426	5	0	0	172	2	1	3
E-C	-24.5539	-31.9718	-120.122	-176.6478	54	4	1	5438	3	20	24
F-G	-81.2678	-91.1859	-368.547	-541.0007	112	21	5	14410	7	42	45
F-H	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	1	1
F-A	-9.8842	0.0	-27.3544	-37.2386	17	4	0	1052	0	9	9
F-C	-19.4919	-44.8858	-87.1654	-151.5431	46	2	0	3731	2	14	16
G-H	-106.6928	-67.0125	-367.941	-541.6463	108	29	5	14229	3	45	45
G-A	-19.067	-13.0559	-35.593	-67.7159	21	5	0	1324	3	10	14
G-C	0.0	3.8127	-15.0812	-11.2685	22	1	0	870	0	12	10
H-A	0.0	2.1025	-2.0411	0.0614	7	0	0	146	0	7	7
H-C	0.0	7.182	-29.0735	-21.8915	27	1	1	1516	0	15	10
A-C	-21.805	-20.8142	497.23	454.6107	102	21	5	12757	3	15	18

Interface residues

• D-E: ALA1D, ALA32E, ALA64D, ALA64E, ALA97D, ALA98D, ARG35E, ARG67D, ARG67E, ARG73D, ARG73E, ASN103D, ASN94E, ASP59D, ASP70D, ASP70E, ASP83D, CYS86D, CYS9D, GLN3D, GLN49D, GLN49E, GLN56D, GLN61D, GLU11D, GLU29E, GLU36E, GLU46E, GLU51D, GLU51E, GLU66D, GLU66E, GLU79D, GLU79E, GLU7D, GLY33E, GLY45E, HIS57D, ILE24E, ILE39E, ILE40E, ILE58D, ILE5D, ILE65D, ILE65E, ILE74D, ILE74E, ILE82D, ILE96D, ILE99D, LEU25E, LEU72D, LEU72E, LEU77E, LEU85D, LEU8D, LYS102D, LYS23E, LYS34E, LYS43E, LYS62D, LYS62E, LYS63D, LYS63E, LYS69D, LYS69E, LYS81D, LYS84D, LYS91E, MET101D, MET31E, MET37E, MET68D, MET68E, PHE48E, PRO2D, PRO53D, PRO53E, PRO93E, SER100D, SER26E, SER30E, SER60D, SER95D, THR15D, THR28E, THR41E, THR47E, THR4D, THR6D, THR71D, THR71E, THR75D, THR75E, THR78D, THR78E, THR80D, THR92E, TRP88D, TYR12D, TYR27E, TYR76D, TYR76E, VAL38E, VAL50D, VAL50E, VAL52D, VAL52E
• D-F: ARG67D, ARG73F
• D-H: ALA1H, ALA32D, ALA64D, ALA64H, ALA97H, ALA98H, ARG35D, ARG67D, ARG67H, ARG73D, ARG73H, ASN103H, ASN94D, ASP59H, ASP70D, ASP70H, ASP83H, CYS86H, CYS9H, GLN3H, GLN49D, GLN49H, GLN56H, GLN61H, GLU11H, GLU29D, GLU36D, GLU46D, GLU51D, GLU51H, GLU66D, GLU66H, GLU79D, GLU7H, GLY33D, GLY45D, GLY54D, HIS57H, ILE24D, ILE39D, ILE40D, ILE58H, ILE5H, ILE65D, ILE65H, ILE74D, ILE74H, ILE82H, ILE96H, ILE99H, LEU25D, LEU72D, LEU72H, LEU77D, LEU85H, LEU8H, LYS102H, LYS23D, LYS34D, LYS43D, LYS62D, LYS62H, LYS63D, LYS63H, LYS69D, LYS69H, LYS81H, LYS84H, LYS91D, MET101H, MET31D, MET37D, MET68D, MET68H, PHE48D, PRO2H, PRO53D, PRO53H, PRO93D, SER100H, SER26D, SER30D, SER60H, SER95D, SER95H, THR15H, THR28D, THR41D, THR47D, THR4H, THR6H, THR71D, THR71H, THR75D, THR75H, THR78D, THR78H, THR80H, THR92D, TRP88H, TYR12H, TYR27D, TYR76D, VAL38D, VAL50D, VAL50H, VAL52D, VAL52H
• D-A: ARG33A, ASN103D, GLU29A, GLU79D, PHE31A, THR78D
• D-C: ALA64D, ARG212C, ARG235C, ARG67D, ARG73D, ASN103D, ASN234C, ASP225C, ASP231C, ASP59D, ASP70D, GLN227C, GLU229C, GLU66D, GLU79D, ILE222C, ILE232C, ILE236C, ILE65D, ILE74D, LEU77D, LYS219C, LYS62D, LYS63D, LYS69D, MET68D, PHE223C, SER216C, SER224C, SER228C, SER60D, THR71D, THR75D, THR78D, THR80D, TYR226C, TYR76D, VAL230C
• E-F: ALA1E, ALA32F, ALA64E, ALA64F, ALA97E, ALA98E, ARG35F, ARG67E, ARG67F, ARG73E, ARG73F, ASN103E, ASN94F, ASP59E, ASP70E, ASP70F, ASP83E, CYS86E, CYS9E, GLN3E, GLN49E, GLN49F, GLN56E, GLN61E, GLU11E, GLU29F, GLU36F, GLU46F, GLU51E, GLU51F, GLU66E, GLU66F, GLU79E, GLU79F, GLU7E, GLY33F, GLY45F, HIS57E, ILE24F, ILE39F, ILE40F, ILE58E, ILE5E, ILE65E, ILE65F, ILE74E, ILE74F, ILE82E, ILE96E, ILE99E, LEU25F, LEU72E, LEU72F, LEU77E, LEU77F, LEU85E, LEU8E, LYS102E, LYS23F, LYS34F, LYS43F, LYS62E, LYS62F, LYS63E, LYS63F, LYS69E, LYS69F, LYS81E, LYS84E, LYS91E, LYS91F, MET101E, MET31F, MET37F, MET68E, MET68F, PHE48F, PRO2E, PRO53E, PRO53F, PRO93F, SER100E, SER26F, SER30F, SER60E, SER95E, SER95F, THR15E, THR28F, THR41F, THR47F, THR4E, THR6E, THR71E, THR71F, THR75E, THR78E, THR78F, THR80E, THR92F, TRP88E, TYR12E, TYR27F, TYR76E, TYR76F, VAL38F, VAL50E, VAL52E, VAL52F
• E-G: ARG67E, ARG73G
• E-H: ARG67H, ARG73E
• E-A: ARG33A, GLU79E, LEU77E, LYS23E, PHE31A
• E-C: ALA64E, ARG212C, ARG220C, ARG235C, ARG67E, ARG73E, ASN103E, ASN21E, ASP225C, ASP22E, ASP231C, ASP59E, ASP70E, GLN215C, GLN221C, GLN227C, GLN61E, GLU213C, GLU229C, GLU66E, GLU79E, ILE209C, ILE222C, ILE232C, ILE236C, ILE65E, ILE74E, LEU77E, LYS102E, LYS217C, LYS219C, LYS23E, LYS43E, LYS62E, LYS63E, LYS69E, LYS81E, MET101E, MET68E, PHE223C, PRO53E, SER216C, SER224C, SER228C, SER60E, THR71E, THR75E, THR78E, THR80E, TYR226C, TYR233C, TYR76E, VAL218C, VAL230C
• F-G: ALA1F, ALA32G, ALA64F, ALA64G, ALA97F, ALA98F, ARG35G, ARG67F, ARG67G, ARG73F, ARG73G, ASN103F, ASN94G, ASP59F, ASP59G, ASP70F, ASP70G, ASP83F, CYS86F, CYS9F, GLN3F, GLN49F, GLN49G, GLN56F, GLN61F, GLN61G, GLU11F, GLU29G, GLU36G, GLU46G, GLU51F, GLU51G, GLU66F, GLU66G, GLU79F, GLU79G, GLU7F, GLY33G, GLY45G, GLY54F, GLY54G, HIS57F, ILE17F, ILE24G, ILE39G, ILE40G, ILE58F, ILE5F, ILE65F, ILE65G, ILE74F, ILE74G, ILE82F, ILE96F, ILE99F, LEU25G, LEU72F, LEU72G, LEU77G, LEU85F, LEU8F, LYS102F, LYS23G, LYS34G, LYS43G, LYS62F, LYS62G, LYS63F, LYS63G, LYS69F, LYS69G, LYS81F, LYS84F, LYS91G, MET101F, MET31G, MET37G, MET68F, MET68G, PHE42G, PHE48G, PRO2F, PRO53F, PRO53G, PRO93G, SER100F, SER26G, SER30G, SER60F, SER95F, THR15F, THR28G, THR41G, THR47G, THR4F, THR6F, THR71F, THR71G, THR75F, THR78F, THR78G, THR80F, THR92G, TRP88F, TYR12F, TYR27G, TYR76F, TYR76G, VAL38G, VAL50F, VAL50G, VAL52G
• F-H: ARG67F, ARG73H
• F-A: ARG146A, ARG148A, ARG151A, ASN103F, ASN152A, ASP147A, GLU79F, LEU153A, LEU77F, LYS102F, LYS23F, LYS81F, MET101F, THR75F, THR78F, THR80F, TYR149A
• F-C: ALA64F, ARG220C, ARG67F, ARG73F, ASN234C, ASP225C, ASP231C, ASP59F, ASP70F, GLN221C, GLN227C, GLN61F, GLU229C, GLU66F, GLU79F, ILE222C, ILE232C, ILE236C, ILE24F, ILE65F, ILE74F, LEU25F, LEU77F, LYS217C, LYS219C, LYS23F, LYS62F, LYS63F, LYS69F, PHE223C, PRO53F, SER216C, SER224C, SER228C, SER26F, SER60F, THR71F, THR75F, THR78F, THR80F, TYR226C, TYR233C, TYR27F, TYR76F, VAL218C, VAL230C
• G-H: ALA1G, ALA32H, ALA64G, ALA64H, ALA97G, ALA98G, ARG35H, ARG67G, ARG67H, ARG73G, ARG73H, ASN103G, ASN94H, ASP59G, ASP70G, ASP70H, ASP83G, CYS86G, CYS9G, GLN3G, GLN49G, GLN49H, GLN61G, GLU11G, GLU29H, GLU36H, GLU46H, GLU51G, GLU51H, GLU66G, GLU66H, GLU79G, GLU79H, GLU7G, GLY33H, GLY54H, HIS57G, ILE24H, ILE39H, ILE40H, ILE58G, ILE5G, ILE65G, ILE65H, ILE74G, ILE74H, ILE82G, ILE96G, ILE99G, LEU25H, LEU72G, LEU72H, LEU77G, LEU77H, LEU85G, LEU8G, LYS102G, LYS23H, LYS34H, LYS43H, LYS62G, LYS62H, LYS63G, LYS63H, LYS69G, LYS69H, LYS81G, LYS84G, LYS91H, MET101G, MET31H, MET37H, MET68G, MET68H, PHE48H, PRO2G, PRO53G, PRO53H, PRO93H, SER100G, SER10G, SER26H, SER30H, SER60G, SER95G, THR15G, THR28H, THR41H, THR47H, THR4G, THR6G, THR71G, THR71H, THR75G, THR78G, THR78H, THR80G, THR92H, TRP88G, TYR12G, TYR27H, TYR76G, TYR76H, VAL38H, VAL50G, VAL50H, VAL52G, VAL52H
• G-A: ARG141A, ARG146A, ARG148A, ARG151A, ARG73G, ASP147A, GLU79G, ILE24G, ILE74G, LEU25G, LEU77G, LYS23G, SER26G, THR75G, THR78G, THR80G, TYR145A, TYR149A, TYR150A, TYR27G, TYR76G
• G-C: ARG235C, ARG67G, ARG73G, ASN234C, ASP225C, ASP231C, ASP70G, GLN221C, GLN227C, GLU229C, GLU66G, ILE222C, ILE74G, LEU77G, LYS63G, PHE223C, SER224C, SER228C, THR78G, TYR226C, TYR233C, VAL230C
• H-A: ARG143A, ARG146A, GLU144A, GLU79H, LYS17A, LYS23H, THR78H
• H-C: ARG235C, ARG67H, ARG73H, ASN234C, ASP225C, ASP231C, ASP70H, GLN227C, GLU229C, GLU66H, GLU79H, ILE222C, ILE236C, ILE74H, LEU77H, LYS62H, LYS63H, LYS69H, PHE223C, SER224C, SER228C, THR71H, THR75H, THR78H, THR80H, TYR226C, VAL230C
• A-C: ALA115A, ALA156A, ALA165A, ALA183A, ALA89A, ALA91A, ARG146A, ARG148A, ARG163A, ARG175A, ARG212C, ARG220C, ARG33A, ARG46A, ASN154A, ASN200C, ASN205C, ASN38A, ASN40A, ASN93A, ASP160A, ASP170A, ASP197C, ASP225C, ASP32A, ASP43A, ASP57A, CYS187A, CYS199C, GLN123A, GLN185A, GLN204C, GLN215C, GLN221C, GLN36A, GLU144A, GLU201C, GLU202C, GLU213C, GLU29A, GLY117A, GLY118A, GLY161A, GLY166A, GLY186A, GLY188A, GLY196C, GLY20A, GLY34A, GLY58A, HIS171A, HIS182A, HIS27A, ILE119A, ILE155A, ILE209C, ILE222C, ILE39A, ILE88A, LEU116A, LEU153A, LEU164A, LEU206C, LEU211C, LEU41A, LYS217C, LYS219C, MET23A, MET37A, MET94A, PHE167A, PHE223C, PHE31A, PHE95A, PRO120A, PRO157A, PRO168A, PRO169A, PRO184A, PRO24A, PRO92A, SER122A, SER207C, SER216C, SER224C, THR198C, THR203C, THR208C, THR35A, THR90A, TRP174A, TYR121A, TYR149A, TYR150A, TYR162A, TYR210C, TYR214C, TYR226C, TYR30A, TYR42A, TYR59A, VAL218C