3MXG

structure of shiga toxin type 2 (stx2) b pentamer mutant q40l

• Total interactions analyzed: 45
• Total true interactions: 23
• Strongest Interaction:
  • Chains: I-J
  • Int. Res.: 68
  • Norm. En. per Res.: -5.0673
• Hub Node: A(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
A-B	0.0	44.1397	-13.9267	30.2129	10	0	0	438	0	0	9
A-F	-16.7495	-25.9283	-19.3915	-62.0693	26	1	0	1056	1	7	5
A-G	-53.6067	-63.8985	-201.047	-318.5523	64	10	6	7944	4	12	9
A-J	-57.4419	-28.518	-206.882	-292.842	65	15	6	8010	3	12	9
B-C	-66.5956	-51.907	-205.422	-323.9247	64	10	6	7982	4	12	9
B-F	-70.2996	-37.8454	-203.671	-311.816	64	16	6	7940	3	11	9
B-J	-15.137	-29.9164	-22.4014	-67.4548	29	1	0	1121	1	8	5
C-D	-52.3963	-34.4553	-212.553	-299.4046	69	9	6	8228	3	13	10
C-J	0.0	0.0	-0.1498	-0.1498	4	0	0	34	0	2	4
D-E	-66.5985	-26.126	-182.1	-274.8245	66	15	6	7755	3	11	10
D-I	0.0	0.0	-4.3874	-4.3874	19	0	0	328	0	3	3
D-J	0.0	0.0	-5.1973	-5.1973	4	0	0	165	0	3	2
E-F	-78.108	-42.3706	-212.698	-333.1765	66	9	6	7921	3	10	9
E-H	0.0	0.0	-3.3892	-3.3892	19	0	0	296	0	3	3
E-I	-2.9008	17.7666	-62.7097	-47.844	32	0	0	2345	0	6	11
E-J	0.0	0.0	-12.1841	-12.1841	9	0	0	313	0	1	2
F-G	0.0	0.0	-0.4466	-0.4466	4	0	0	48	0	2	3
F-H	0.0	0.0	-6.9758	-6.9758	4	0	0	177	0	2	2
F-I	0.0	0.0	-7.5641	-7.5641	9	0	0	215	0	1	2
F-J	0.0	38.6384	-50.8735	-12.2351	24	1	0	1500	0	4	2
G-H	-64.4735	-27.6634	-210.354	-302.4909	68	11	6	7956	3	13	10
H-I	-61.6317	-27.3308	-205.544	-294.5064	68	14	6	7947	3	11	9
I-J	-56.9431	-70.4493	-217.186	-344.5784	68	12	6	8055	7	10	9

Interface residues

• A-B: ASN14A, ASN14B, ASP16A, ASP16B, ASP17A, ASP17B, GLU15A, GLU15B, THR18A, THR18B
• A-F: ALA63F, ARG32A, ARG32F, ASN14A, ASN34A, ASP16A, ASP16F, ASP17A, ASP17F, GLN36A, GLU15A, GLU15F, GLY61F, PHE62F, SER31A, SER31F, SER53F, SER54F, THR18A, THR18F, THR30F, THR55F, TRP29A, TRP29F, TRP33A, TYR13A
• A-G: ALA42A, ALA42G, ALA63A, ARG32A, ASN14G, ASN34A, ASN34G, ASN68A, ASN69A, ASP16G, ASP17G, ASP70A, GLN36A, GLN36G, GLN43A, GLN43G, GLN66A, GLU15G, GLU27G, GLU64A, GLU9G, GLY46A, GLY46G, ILE8G, LEU35A, LEU35G, LEU38A, LEU38G, LEU39A, LEU39G, LEU40A, LEU40G, LEU44A, LEU44G, LYS12G, LYS22G, LYS52A, LYS5A, LYS7G, MET47A, PHE10G, PHE19G, PHE62A, PHE67A, PRO37A, PRO37G, SER11G, SER41A, SER41G, SER53A, SER54A, THR18G, THR20G, THR30A, THR45A, THR45G, THR48A, THR50A, TRP33A, TRP33G, TYR13G, VAL21G, VAL49A, VAL65A
• A-J: ALA42A, ALA42J, ALA63J, ARG32A, ARG32J, ASN14A, ASN34A, ASN34J, ASN68J, ASN69J, ASP16A, ASP17A, ASP70J, GLN36A, GLN43A, GLN43J, GLN66J, GLU15A, GLU27A, GLU64J, GLU9A, GLY46A, GLY46J, ILE8A, LEU35A, LEU35J, LEU38A, LEU38J, LEU39A, LEU39J, LEU40A, LEU40J, LEU44A, LEU44J, LYS12A, LYS22A, LYS52J, LYS5J, LYS7A, MET47A, MET47J, PHE10A, PHE19A, PHE62J, PHE67J, PRO37A, PRO37J, SER11A, SER41A, SER41J, SER53J, SER54J, THR18A, THR20A, THR30J, THR45A, THR45J, THR48J, THR50J, TRP33A, TRP33J, TYR13A, VAL21A, VAL49J, VAL65J
• B-C: ALA42B, ALA42C, ALA63B, ARG32B, ASN14C, ASN34B, ASN34C, ASN68B, ASN69B, ASP16C, ASP17C, ASP70B, GLN36B, GLN36C, GLN43B, GLN43C, GLN66B, GLU15C, GLU27C, GLU64B, GLU9C, GLY46B, GLY46C, ILE8C, LEU35B, LEU35C, LEU38B, LEU38C, LEU39B, LEU39C, LEU40B, LEU40C, LEU44B, LEU44C, LYS12C, LYS22C, LYS52B, LYS7C, MET47B, MET47C, PHE10C, PHE19C, PHE62B, PHE67B, PRO37B, PRO37C, SER11C, SER41B, SER41C, SER53B, SER54B, THR18C, THR20C, THR30B, THR45B, THR45C, THR48B, THR50B, TRP33B, TRP33C, TYR13C, VAL21C, VAL49B, VAL65B
• B-F: ALA42B, ALA42F, ALA63F, ARG32F, ASN14B, ASN34F, ASN68F, ASN69F, ASP16B, ASP17B, ASP2F, ASP70F, GLN36B, GLN43B, GLN43F, GLN66F, GLU15B, GLU27B, GLU64F, GLU9B, GLY46B, GLY46F, ILE8B, LEU35B, LEU35F, LEU38B, LEU38F, LEU39B, LEU39F, LEU40B, LEU40F, LEU44B, LEU44F, LYS12B, LYS22B, LYS52F, LYS5F, LYS7B, MET47B, MET47F, PHE10B, PHE19B, PHE62F, PHE67F, PRO37B, PRO37F, SER11B, SER41B, SER41F, SER53F, SER54F, THR18B, THR20B, THR30F, THR45B, THR45F, THR48F, THR50F, TRP33B, TRP33F, TYR13B, VAL21B, VAL49F, VAL65F
• B-J: ALA63J, ARG32B, ARG32J, ASN14B, ASN34B, ASP16B, ASP16J, ASP17B, ASP17J, GLN36B, GLU15B, GLU57J, GLU64J, GLY61J, PHE62J, SER31B, SER31J, SER53J, SER54J, SER60J, THR18B, THR18J, THR30J, THR55J, TRP29B, TRP29J, TRP33B, TRP33J, TYR13B
• C-D: ALA1C, ALA42C, ALA42D, ALA63C, ARG32C, ARG32D, ASN14D, ASN34C, ASN34D, ASN68C, ASN69C, ASP16D, ASP17D, ASP2C, ASP70C, GLN36C, GLN36D, GLN43C, GLN43D, GLN66C, GLU15D, GLU27D, GLU64C, GLU9D, GLY46C, GLY46D, ILE8D, LEU35C, LEU35D, LEU38C, LEU38D, LEU39C, LEU39D, LEU40C, LEU40D, LEU44C, LEU44D, LYS12D, LYS22D, LYS52C, LYS5C, LYS7D, MET47C, MET47D, PHE10D, PHE19D, PHE62C, PHE67C, PRO37C, PRO37D, SER11D, SER31D, SER41C, SER41D, SER53C, SER54C, THR18D, THR20D, THR30C, THR45C, THR45D, THR48C, THR50C, TRP33C, TRP33D, TYR13D, VAL21D, VAL49C, VAL65C
• C-J: ASN34C, ASP16J, GLU15J, TRP33C
• D-E: ALA42D, ALA42E, ALA63D, ARG32D, ARG32E, ASN14E, ASN34D, ASN34E, ASN68D, ASN69D, ASP16E, ASP17E, ASP2D, ASP70D, GLN36D, GLN36E, GLN43D, GLN43E, GLN66D, GLU15E, GLU27E, GLU64D, GLU9E, GLY46D, GLY46E, ILE8E, LEU35D, LEU35E, LEU38D, LEU38E, LEU39D, LEU39E, LEU40D, LEU40E, LEU44D, LEU44E, LYS12E, LYS22E, LYS52D, LYS7E, MET47D, PHE10E, PHE19E, PHE62D, PHE67D, PRO37D, PRO37E, SER11E, SER31D, SER41D, SER41E, SER53D, SER54D, THR18E, THR20E, THR30D, THR45D, THR45E, THR48D, THR50D, TRP33D, TRP33E, TYR13E, VAL21E, VAL49D, VAL65D
• D-I: ALA63D, ALA63I, ARG32D, ARG32I, ASN34D, ASP16D, ASP17D, GLY59I, GLY61I, SER31D, SER31I, SER54I, SER60I, THR18D, THR18I, THR55I, TRP29D, TRP29I, TRP33D
• D-J: ASN34D, ASP16J, GLU15J, TRP33D
• E-F: ALA42E, ALA42F, ALA63E, ARG32E, ARG32F, ASN14F, ASN34E, ASN34F, ASN68E, ASN69E, ASP16F, ASP17F, ASP2E, ASP70E, GLN36E, GLN36F, GLN43E, GLN43F, GLN66E, GLU15F, GLU27F, GLU64E, GLU9F, GLY46E, GLY46F, ILE8F, LEU35E, LEU35F, LEU38E, LEU38F, LEU39E, LEU39F, LEU40E, LEU40F, LEU44E, LEU44F, LYS12F, LYS22F, LYS52E, LYS7F, MET47E, MET47F, PHE10F, PHE19F, PHE62E, PHE67E, PRO37E, PRO37F, SER11F, SER31F, SER41E, SER41F, SER53E, THR18F, THR20F, THR30E, THR45E, THR45F, THR48E, THR50E, TRP33E, TRP33F, TYR13F, VAL21F, VAL49E, VAL65E
• E-H: ALA63E, ALA63H, ARG32E, ARG32H, ASN34H, ASP16H, ASP17H, GLU64E, GLY61E, SER31E, SER31H, SER54E, SER60E, THR18E, THR18H, THR55E, TRP29E, TRP29H, TRP33H
• E-I: ALA63E, ALA63I, ARG32E, ARG32I, ASN14E, ASN14I, ASN34E, ASN34I, ASP16E, ASP16I, ASP17E, ASP17I, GLN36E, GLN36I, GLU15E, GLU15I, GLY61E, GLY61I, LEU35E, PHE62E, SER31E, SER31I, THR18E, THR18I, THR30E, THR30I, TRP29E, TRP29I, TRP33E, TRP33I, TYR13E, TYR13I
• E-J: ARG32E, ASN34E, ASP16J, ASP17J, GLU15J, THR18J, TRP33E, TRP33J, TYR13J
• F-G: ASN34G, ASP16F, GLU15F, TRP33G
• F-H: ASN34H, ASP16F, GLU15F, TRP33H
• F-I: ARG32I, ASN34I, ASP16F, ASP17F, GLN36F, GLU15F, TRP33F, TRP33I, TYR13F
• F-J: ALA63F, ALA63J, ARG32F, ARG32J, ASN34F, ASN34J, ASP16F, ASP16J, ASP17F, ASP17J, GLN36F, GLN36J, GLU15J, PHE19J, SER31F, SER31J, THR18F, THR18J, THR30J, TRP29F, TRP29J, TRP33F, TRP33J, TYR13F
• G-H: ALA1G, ALA42G, ALA42H, ALA63G, ARG32G, ARG32H, ASN14H, ASN34G, ASN34H, ASN68G, ASN69G, ASP16H, ASP17H, ASP2G, ASP70G, GLN36H, GLN43G, GLN43H, GLN66G, GLU15H, GLU27H, GLU64G, GLU9H, GLY46G, GLY46H, ILE8H, LEU35G, LEU35H, LEU38G, LEU38H, LEU39G, LEU39H, LEU40G, LEU40H, LEU44G, LEU44H, LYS12H, LYS22H, LYS52G, LYS7H, MET47G, MET47H, PHE10H, PHE19H, PHE62G, PHE67G, PRO37G, PRO37H, SER11H, SER31G, SER31H, SER41G, SER41H, SER53G, SER54G, THR18H, THR20H, THR30G, THR45G, THR45H, THR48G, THR50G, TRP33G, TRP33H, TYR13H, VAL21H, VAL49G, VAL65G
• H-I: ALA1H, ALA42H, ALA42I, ALA63H, ARG32H, ARG32I, ASN14I, ASN34H, ASN34I, ASN68H, ASN69H, ASP16I, ASP17I, ASP2H, ASP70H, GLN36H, GLN36I, GLN43H, GLN43I, GLN66H, GLU15I, GLU27I, GLU64H, GLU9I, GLY46H, GLY46I, ILE8I, LEU35H, LEU35I, LEU38H, LEU38I, LEU39H, LEU39I, LEU40H, LEU40I, LEU44H, LEU44I, LYS12I, LYS22I, LYS52H, LYS7I, MET47H, PHE10I, PHE19I, PHE62H, PHE67H, PRO37H, PRO37I, SER11I, SER31H, SER31I, SER41H, SER41I, SER53H, SER54H, THR18I, THR20I, THR30H, THR45H, THR45I, THR48H, THR50H, TRP33H, TRP33I, TYR13I, VAL21I, VAL49H, VAL65H
• I-J: ALA42I, ALA42J, ALA63I, ARG32I, ARG32J, ASN14J, ASN34I, ASN34J, ASN68I, ASN69I, ASP16J, ASP17J, ASP2I, ASP70I, GLN36I, GLN36J, GLN43I, GLN43J, GLN66I, GLU15J, GLU27J, GLU64I, GLU9J, GLY46I, GLY46J, ILE8J, LEU35I, LEU35J, LEU38I, LEU38J, LEU39I, LEU39J, LEU40I, LEU40J, LEU44I, LEU44J, LYS12J, LYS22J, LYS52I, LYS7J, MET47I, MET47J, PHE10J, PHE19J, PHE62I, PHE67I, PRO37I, PRO37J, SER11J, SER31I, SER31J, SER41I, SER41J, SER53I, SER54I, THR18J, THR20J, THR30I, THR45I, THR45J, THR48I, THR50I, TRP33I, TRP33J, TYR13J, VAL21J, VAL49I, VAL65I