1R4Q

shiga toxin

• Total interactions analyzed: 66
• Total true interactions: 39
• Strongest Interaction:
  • Chains: I-J
  • Int. Res.: 57
  • Norm. En. per Res.: -4.8563
• Hub Node: A(7)

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	0.0	0.0	-47.8891	-47.8891	33	0	2	2358	0	1	3
A-C	-14.3362	5.0347	-59.2128	-68.5143	38	4	1	3288	0	2	4
A-D	0.0	0.0	-55.1415	-55.1415	45	6	1	2815	0	4	6
A-E	-9.6452	-11.9468	-87.5452	-109.1372	48	3	2	3969	1	6	9
A-F	-13.1401	0.8133	-66.2814	-78.6082	34	5	1	3259	0	2	6
A-H	0.0	0.0	-0.1324	-0.1324	2	0	0	23	0	0	0
A-I	0.0	0.0	-0.1069	-0.1069	2	0	0	22	0	0	0
L-C	0.0	0.0	-0.9144	-0.9144	2	0	0	66	0	0	0
L-E	0.0	0.0	-0.0885	-0.0885	2	0	0	13	0	0	0
L-G	0.0	0.0	-43.068	-43.068	36	1	2	2401	0	1	4
L-H	-12.6042	11.646	-69.1998	-70.158	40	1	1	3324	0	3	4
L-I	0.0	0.0	-57.2761	-57.2761	39	2	1	2643	0	3	5
L-J	-5.8327	2.2193	-62.7155	-66.3289	42	2	2	3223	0	4	6
L-K	-17.3701	0.0	-67.805	-85.1751	38	10	1	3473	0	2	6
B-C	-61.9823	-23.979	-170.242	-256.2034	59	15	7	7110	1	11	10
B-F	-56.7676	-38.5916	-171.859	-267.2182	57	11	7	7225	4	11	10
B-I	0.0	0.0	-0.7571	-0.7571	8	0	0	92	0	0	1
B-J	-13.3012	-65.5499	-62.0818	-140.9329	33	8	0	2350	2	9	11
B-K	0.0	41.7221	-1.3205	40.4016	9	0	0	78	0	0	9
C-D	-41.415	-28.2364	-165.827	-235.4784	54	8	7	6791	1	10	10
C-H	0.0	0.0	-1.8402	-1.8402	7	0	0	127	0	0	1
C-I	-9.6728	-50.7512	-81.8658	-142.2898	34	2	0	2807	0	9	11
C-J	0.0	69.4313	-11.8968	57.5345	10	0	0	334	0	0	9
D-E	-40.2634	-25.4923	-177.303	-243.0586	59	7	7	7103	2	11	10
D-G	0.0	0.0	-0.967	-0.967	8	0	0	87	0	0	1
D-H	-9.24	-58.6582	-63.33	-131.2282	33	3	0	2665	2	9	11
D-I	0.0	76.9069	-9.9635	66.9435	10	0	0	305	0	0	9
E-F	-42.5107	-19.9708	-144.088	-206.5695	56	9	5	5755	2	10	9
E-G	-21.2934	-57.6178	-61.2916	-140.2028	32	3	0	2369	2	9	11
E-H	0.0	72.4456	-12.1168	60.3288	10	0	0	377	0	0	9
E-K	0.0	0.0	-14.2366	-14.2366	10	0	0	565	0	1	1
F-G	0.0	46.8492	-2.6741	44.1752	11	0	0	99	0	0	9
F-J	0.0	0.0	-3.5051	-3.5051	9	0	0	230	0	1	1
F-K	0.0	-77.0232	-70.8547	-147.8779	36	8	0	2720	1	9	10
G-H	-61.5963	-39.5008	-168.562	-269.659	57	9	7	6969	3	11	10
G-K	-42.229	-21.4145	-177.989	-241.6326	57	9	7	7381	3	10	10
H-I	-64.4594	-27.5917	-186.923	-278.974	60	17	6	7251	3	11	10
I-J	-64.8752	-26.039	-185.897	-276.8112	57	9	7	7178	2	11	10
J-K	-62.4347	-39.5547	-117.575	-219.5644	55	20	5	5777	4	10	10

Interface residues

• A-B: ALA43B, ARG268A, ARG288A, ARG289A, ARG69B, ASN273A, ASN35B, ASP278A, GLN44B, GLU10B, GLY283A, GLY47B, HIS272A, ILE270A, ILE275A, ILE285A, ILE45B, LEU282A, LEU286A, LEU39B, LEU41B, LYS8B, MET287A, MET48B, SER279A, SER38B, SER42B, THR271A, THR46B, THR49B, TRP277A, TYR11B, VAL9B
• A-C: ALA263A, ALA284A, ALA43C, ARG266A, ARG268A, ARG288A, ARG289A, ARG69C, ASN35C, ASP264A, ASP278A, GLN37C, GLN44C, GLY265A, GLY283A, GLY47C, ILE270A, ILE285A, ILE45C, LEU282A, LEU286A, LEU39C, LEU40C, LEU41C, LYS8C, MET287A, MET48C, PHE68C, SER279A, SER280A, SER38C, SER42C, THR281A, THR46C, THR49C, TRP34C, VAL267A, VAL50C
• A-D: ALA284A, ALA43D, ARG205A, ARG223A, ARG266A, ARG288A, ARG289A, ARG33D, ARG69D, ASN202A, ASN35D, ASP18D, ASP278A, GLN37D, GLN44D, GLU10D, GLY222A, GLY283A, GLY47D, GLY7D, ILE285A, ILE45D, LEU201A, LEU282A, LEU286A, LEU36D, LEU39D, LEU40D, LEU41D, LYS8D, MET287A, MET48D, PHE20D, SER279A, SER280A, SER38D, SER42D, THR115A, THR281A, THR46D, THR49D, THR6D, TRP34D, TYR14D, VAL267A
• A-E: ALA194A, ALA284A, ALA43E, ARG205A, ARG220A, ARG223A, ARG288A, ARG289A, ARG69E, ASN202A, ASN35E, ASP196A, ASP198A, ASP278A, GLN37E, GLN44E, GLU10E, GLU195A, GLY222A, GLY283A, GLY47E, GLY7E, ILE224A, ILE285A, ILE45E, LEU282A, LEU286A, LEU39E, LEU40E, LEU41E, LYS23E, LYS8E, MET287A, MET48E, SER225A, SER280A, SER38E, SER42E, THR126A, THR12E, THR281A, THR46E, THR49E, TRP277A, TRP34E, TYR11E, VAL221A, VAL9E
• A-F: ALA43F, ARG220A, ARG288A, ARG289A, ARG69F, ASN273A, ASN35F, ASP217A, GLN37F, GLN44F, GLY47F, GLY7F, HIS272A, ILE275A, ILE285A, ILE45F, LEU282A, LEU286A, LEU39F, LEU40F, LEU41F, LYS274A, LYS8F, MET287A, MET48F, PHE68F, SER218A, SER38F, SER42F, THR281A, THR46F, THR49F, TRP277A, VAL50F
• A-H: ARG289A, TRP34H
• A-I: ARG289A, TRP34I
• L-C: ARG289L, TRP34C
• L-E: THR290L, TRP34E
• L-G: ALA43G, ARG268L, ARG288L, ARG289L, ARG69G, ASN273L, ASN35G, ASP278L, GLN37G, GLN44G, GLU10G, GLY283L, GLY47G, HIS272L, ILE270L, ILE275L, ILE285L, ILE45G, LEU282L, LEU286L, LEU39G, LEU41G, LYS8G, MET287L, MET48G, SER279L, SER38G, SER42G, THR12G, THR271L, THR290L, THR46G, TRP277L, TRP34G, TYR11G, VAL9G
• L-H: ALA263L, ALA284L, ALA43H, ARG266L, ARG268L, ARG288L, ARG289L, ARG69H, ASN35H, ASP264L, ASP278L, GLN37H, GLN44H, GLY265L, GLY283L, GLY47H, GLY7H, ILE270L, ILE285L, ILE45H, LEU282L, LEU286L, LEU39H, LEU40H, LEU41H, LYS8H, MET287L, MET48H, PHE68H, SER279L, SER280L, SER38H, SER42H, THR281L, THR290L, THR46H, THR49H, TRP34H, VAL267L, VAL50H
• L-I: ALA284L, ALA43I, ARG205L, ARG223L, ARG266L, ARG288L, ARG289L, ARG33I, ARG69I, ASN202L, ASN35I, ASP278L, GLN37I, GLN44I, GLY222L, GLY283L, GLY47I, ILE285L, ILE45I, LEU201L, LEU282L, LEU286L, LEU36I, LEU39I, LEU40I, LEU41I, LYS8I, MET287L, MET48I, SER279L, SER280L, SER38I, SER42I, THR281L, THR46I, THR49I, TRP34I, TYR14I, VAL267L
• L-J: ALA284L, ALA43J, ARG205L, ARG220L, ARG223L, ARG288L, ARG289L, ASN35J, ASP18J, GLN37J, GLN44J, GLU10J, GLU195L, GLY222L, GLY283L, GLY47J, ILE224L, ILE285L, ILE45J, LEU282L, LEU286L, LEU36J, LEU39J, LEU40J, LEU41J, LYS8J, MET287L, MET48J, SER225L, SER280L, SER38J, SER42J, THR281L, THR290L, THR46J, THR49J, TRP277L, TRP34J, TYR11J, TYR14J, VAL221L, VAL9J
• L-K: ALA43K, ARG220L, ARG288L, ARG289L, ARG33K, ARG69K, ASN273L, ASN35K, ASP217L, GLN37K, GLN44K, GLY47K, GLY7K, HIS272L, ILE275L, ILE285L, ILE45K, LEU282L, LEU286L, LEU36K, LEU39K, LEU40K, LEU41K, LYS274L, LYS8K, MET287L, MET48K, PHE68K, SER218L, SER38K, SER42K, THR281L, THR290L, THR46K, THR49K, TRP277L, TRP34K, VAL9K
• B-C: ALA43B, ARG33B, ARG69B, ASN15C, ASN35B, ASP16C, ASP17C, ASP18C, GLN37B, GLN37C, GLN44B, GLN44C, GLU10C, GLU28C, GLU65B, GLY47B, GLY47C, ILE45B, ILE45C, ILE52B, ILE67B, LEU36B, LEU36C, LEU39B, LEU39C, LEU40B, LEU40C, LEU41B, LEU41C, LYS13C, LYS23C, LYS53B, MET48B, PHE20C, PHE63B, PHE68B, SER38B, SER38C, SER42B, SER42C, SER64B, THR12C, THR19C, THR1B, THR21C, THR31B, THR46B, THR46C, THR49B, THR51B, THR54B, TRP34B, TRP34C, TYR11C, TYR14C, VAL22C, VAL50B, VAL66B, VAL9C
• B-F: ALA43F, ARG33B, ARG33F, ARG69F, ASN15B, ASN35B, ASN35F, ASP16B, ASP17B, ASP18B, GLN37B, GLN37F, GLN44B, GLN44F, GLU10B, GLU65F, GLY47F, ILE45B, ILE45F, ILE67F, LEU36B, LEU36F, LEU39B, LEU39F, LEU40B, LEU40F, LEU41B, LEU41F, LYS13B, LYS23B, LYS53F, MET48F, PHE20B, PHE63F, PHE68F, SER38B, SER38F, SER42B, SER42F, SER64F, THR12B, THR19B, THR1F, THR21B, THR31F, THR46B, THR46F, THR49F, THR51F, THR54F, TRP34B, TRP34F, TYR11B, TYR14B, VAL50F, VAL66F, VAL9B
• B-I: ARG33B, ARG33I, ASN35B, ASN35I, SER64B, SER64I, TRP34B, TRP34I
• B-J: ARG33B, ARG33J, ASN15B, ASN15J, ASN32B, ASN32J, ASN35B, ASN35J, ASP16B, ASP16J, ASP17B, ASP17J, ASP18B, ASP18J, GLN37B, GLN37J, GLY62J, PHE20B, PHE20J, PHE30B, PHE30J, PHE63B, PHE63J, SER64B, SER64J, THR19B, THR19J, THR31B, THR31J, TRP34B, TRP34J, TYR14B, TYR14J
• B-K: ASP16B, ASP16K, ASP17B, ASP17K, ASP18B, ASP18K, TRP34B, TYR14B, TYR14K
• C-D: ALA43C, ARG33C, ARG69C, ASN15D, ASN32C, ASN35C, ASP16D, ASP17D, ASP18D, ASP3C, GLN37D, GLN44C, GLN44D, GLU10D, GLU65C, GLY47C, ILE45C, ILE45D, ILE67C, LEU36C, LEU39C, LEU39D, LEU40C, LEU40D, LEU41C, LEU41D, LYS13D, LYS23D, LYS53C, MET48C, PHE20D, PHE63C, PHE68C, SER38C, SER38D, SER42C, SER42D, SER64C, THR12D, THR19D, THR1C, THR21D, THR31C, THR46C, THR46D, THR49C, THR51C, TRP34C, TRP34D, TYR11D, TYR14D, VAL50C, VAL66C, VAL9D
• C-H: ARG33C, ARG33H, ASN35C, ASN35H, SER64C, SER64H, TRP34C
• C-I: ARG33C, ARG33I, ASN15C, ASN15I, ASN32C, ASN32I, ASN35C, ASN35I, ASP16C, ASP16I, ASP17C, ASP17I, ASP18C, ASP18I, GLY62C, GLY62I, LEU36C, LEU36I, PHE20C, PHE20I, PHE30C, PHE30I, PHE63C, PHE63I, SER64C, SER64I, THR19C, THR19I, THR31C, THR31I, TRP34C, TRP34I, TYR14C, TYR14I
• C-J: ASP16C, ASP16J, ASP17C, ASP17J, ASP18C, ASP18J, TRP34C, TRP34J, TYR14C, TYR14J
• D-E: ALA43D, ARG33D, ARG69D, ASN15E, ASN32D, ASN35D, ASN35E, ASP16E, ASP17E, ASP18E, GLN37D, GLN37E, GLN44D, GLN44E, GLU10E, GLU28E, GLU65D, GLY47D, ILE45D, ILE45E, ILE67D, LEU36D, LEU36E, LEU39D, LEU39E, LEU40D, LEU40E, LEU41D, LEU41E, LYS13E, LYS23E, LYS53D, MET48D, PHE20E, PHE63D, PHE68D, SER38D, SER38E, SER42D, SER42E, SER64D, THR12E, THR19E, THR1D, THR21E, THR31D, THR46D, THR46E, THR49D, THR51D, THR54D, TRP34D, TRP34E, TYR11E, TYR14E, VAL22E, VAL50D, VAL66D, VAL9E
• D-G: ARG33D, ARG33G, ASN35D, ASN35G, SER64D, SER64G, TRP34D, TRP34G
• D-H: ARG33D, ARG33H, ASN15D, ASN15H, ASN32D, ASN32H, ASN35D, ASN35H, ASP16D, ASP16H, ASP17D, ASP17H, ASP18D, ASP18H, GLN37D, GLN37H, GLY62H, LEU36D, PHE20D, PHE20H, PHE30D, PHE30H, PHE63D, PHE63H, SER64D, SER64H, THR19D, THR19H, THR31D, THR31H, TRP34D, TRP34H, TYR14D
• D-I: ASP16D, ASP16I, ASP17D, ASP17I, ASP18D, ASP18I, TRP34D, TRP34I, TYR14D, TYR14I
• E-F: ALA43E, ARG33E, ARG69E, ASN15F, ASN35E, ASP16F, ASP17F, ASP18F, GLN37E, GLN37F, GLN44E, GLN44F, GLU10F, GLU28F, GLU65E, GLY47F, ILE45E, ILE45F, ILE67E, LEU36E, LEU39E, LEU39F, LEU40E, LEU40F, LEU41E, LEU41F, LYS13F, LYS23F, LYS53E, MET48E, PHE20F, PHE63E, PHE68E, SER38E, SER38F, SER42E, SER42F, SER64E, THR12F, THR19F, THR1E, THR21F, THR31E, THR46E, THR46F, THR49E, THR51E, THR54E, TRP34E, TRP34F, TYR11F, TYR14F, VAL22F, VAL50E, VAL66E, VAL9F
• E-G: ARG33E, ARG33G, ASN15E, ASN15G, ASN32E, ASN32G, ASN35E, ASN35G, ASP16E, ASP16G, ASP17E, ASP17G, ASP18E, ASP18G, GLN37G, GLY62E, LEU36G, PHE20G, PHE30E, PHE30G, PHE63E, PHE63G, SER64E, SER64G, THR19E, THR19G, THR31E, THR31G, TRP34E, TRP34G, TYR14E, TYR14G
• E-H: ASP16E, ASP16H, ASP17E, ASP17H, ASP18E, ASP18H, TRP34E, TRP34H, TYR14E, TYR14H
• E-K: ARG33E, ARG33K, ASN32E, ASN32K, ASN35E, LEU36E, SER64E, SER64K, TRP34E, TRP34K
• F-G: ASN15F, ASP16F, ASP16G, ASP17F, ASP17G, ASP18F, ASP18G, TRP34F, TRP34G, TYR14F, TYR14G
• F-J: ARG33F, ARG33J, ASN32F, ASN32J, ASN35F, ASN35J, SER64F, SER64J, TRP34F
• F-K: ARG33F, ARG33K, ASN15F, ASN15K, ASN32F, ASN32K, ASN35F, ASN35K, ASP16F, ASP16K, ASP17F, ASP17K, ASP18F, ASP18K, GLN37F, GLN37K, GLY62F, GLY62K, LEU36F, LEU36K, PHE20F, PHE20K, PHE30F, PHE30K, PHE63F, PHE63K, SER64F, SER64K, THR19F, THR19K, THR31F, THR31K, TRP34F, TRP34K, TYR14F, TYR14K
• G-H: ALA43G, ARG33G, ARG69G, ASN15H, ASN32G, ASN35G, ASP16H, ASP17H, ASP18H, ASP3G, GLN37G, GLN37H, GLN44G, GLN44H, GLU10H, GLU28H, GLU65G, GLY47G, ILE45G, ILE45H, ILE67G, LEU36G, LEU36H, LEU39G, LEU39H, LEU40G, LEU40H, LEU41G, LEU41H, LYS13H, LYS23H, LYS53G, MET48G, PHE20H, PHE63G, PHE68G, SER38G, SER38H, SER42G, SER42H, SER64G, THR12H, THR19H, THR1G, THR21H, THR31G, THR46G, THR46H, THR49G, THR51G, TRP34G, TRP34H, TYR11H, TYR14H, VAL50G, VAL66G, VAL9H
• G-K: ALA43K, ARG33G, ARG33K, ARG69K, ASN15G, ASN35G, ASN35K, ASP16G, ASP17G, ASP18G, GLN37G, GLN37K, GLN44G, GLN44K, GLU10G, GLU65K, GLY47G, GLY47K, ILE45G, ILE45K, ILE67K, LEU36G, LEU36K, LEU39G, LEU39K, LEU40G, LEU40K, LEU41G, LEU41K, LYS13G, LYS23G, LYS53K, MET48K, PHE20G, PHE63K, PHE68K, SER38G, SER38K, SER42G, SER42K, SER64K, THR12G, THR19G, THR1K, THR21G, THR31K, THR46G, THR46K, THR49K, THR51K, TRP34G, TRP34K, TYR11G, TYR14G, VAL50K, VAL66K, VAL9G
• H-I: ALA43H, ARG33H, ARG69H, ASN15I, ASN35H, ASN55H, ASP16I, ASP17I, ASP18I, ASP3H, GLN37H, GLN37I, GLN44H, GLN44I, GLU10I, GLU28I, GLU65H, GLY47H, ILE45H, ILE45I, ILE52H, ILE67H, LEU36H, LEU36I, LEU39H, LEU39I, LEU40H, LEU40I, LEU41H, LEU41I, LYS13I, LYS23I, LYS53H, MET48H, PHE20I, PHE63H, PHE68H, SER38H, SER38I, SER42H, SER42I, SER64H, THR12I, THR19I, THR1H, THR21I, THR31H, THR46H, THR46I, THR49H, THR51H, THR54H, TRP34H, TRP34I, TYR11I, TYR14I, VAL22I, VAL50H, VAL66H, VAL9I
• I-J: ALA43I, ARG33I, ARG69I, ASN15J, ASN32I, ASN35I, ASN35J, ASP16J, ASP17J, ASP18J, GLN37I, GLN37J, GLN44I, GLN44J, GLU10J, GLU28J, GLU65I, GLY47I, ILE45I, ILE45J, ILE67I, LEU36I, LEU36J, LEU39I, LEU39J, LEU40I, LEU40J, LEU41I, LEU41J, LYS13J, LYS53I, MET48I, PHE20J, PHE63I, PHE68I, SER38I, SER38J, SER42I, SER42J, SER64I, THR12J, THR19J, THR1I, THR21J, THR31I, THR46I, THR46J, THR49I, THR51I, THR54I, TRP34I, TRP34J, TYR11J, TYR14J, VAL50I, VAL66I, VAL9J
• J-K: ALA43J, ARG33J, ARG69J, ASN15K, ASN35J, ASP16K, ASP17K, ASP18K, GLN37K, GLN44J, GLN44K, GLU10K, GLU65J, GLY47J, GLY47K, ILE45J, ILE45K, ILE67J, LEU36J, LEU39J, LEU39K, LEU40J, LEU40K, LEU41J, LEU41K, LYS13K, LYS23K, LYS53J, MET48J, PHE20K, PHE63J, PHE68J, SER38J, SER38K, SER42J, SER42K, SER64J, THR12K, THR19K, THR1J, THR21K, THR31J, THR46J, THR46K, THR49J, THR51J, THR54J, TRP34J, TRP34K, TYR11K, TYR14K, VAL22K, VAL50J, VAL66J, VAL9K