3TND

crystal structure of shigella flexneri vapbc toxin-antitoxin complex

• Total interactions analyzed: 28
• Total true interactions: 21
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 107
  • Norm. En. per Res.: -7.5503
• Hub Node: A(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
A-B	-154.5104	-165.5891	-501.208	-821.3075	110	20	3	17707	11	32	21
A-C	0.0	-2.6259	-14.7838	-17.4097	24	0	0	890	1	10	5
A-D	0.0	0.0	-0.1323	-0.1323	5	0	0	37	0	0	1
A-G	-19.9808	27.7707	-327.745	-319.9551	100	6	12	12789	0	22	18
A-H	-5.8733	-8.6462	-12.0258	-26.5453	14	1	0	550	0	3	3
B-C	0.0	0.0	-2.0296	-2.0296	13	0	0	201	1	1	3
B-D	-197.5434	-43.2567	-411.335	-652.1351	90	32	24	17909	2	28	27
B-G	-6.0357	-9.5916	-9.9642	-25.5915	15	0	0	545	0	4	2
B-H	0.0	0.0	-8.4383	-8.4383	6	0	0	363	0	0	0
C-D	-132.4386	-180.3486	-457.016	-769.8031	104	21	2	15775	16	26	20
C-E	-32.152	0.0708	-341.932	-374.0131	100	9	12	13229	0	24	20
C-F	-5.7455	-9.9453	-9.9331	-25.624	14	0	0	514	0	4	2
C-G	0.0	32.2747	-124.086	-91.8113	61	4	0	4558	2	8	29
D-E	-5.6477	-9.5059	-10.275	-25.4286	14	1	0	518	0	3	2
D-F	0.0	0.0	-5.8336	-5.8336	5	0	0	249	0	0	0
E-F	-150.1174	-166.6051	-491.158	-807.8804	107	25	2	17277	12	31	20
E-G	0.0	0.0	-14.5906	-14.5906	21	0	0	837	1	9	4
E-H	0.0	0.0	-0.1257	-0.1257	7	0	0	47	0	2	2
F-G	-6.7719	-22.7388	-12.4133	-41.924	16	0	0	504	1	1	3
F-H	-176.6734	-63.7069	-383.022	-623.4023	90	41	25	17567	5	24	25
G-H	-129.1063	-172.7581	-449.392	-751.2565	104	23	3	15766	11	29	22

Interface residues

• A-B: ALA20A, ALA33B, ALA43B, ALA47A, ALA58A, ARG23A, ARG25A, ARG36B, ARG38B, ARG55A, ARG64B, ARG66A, ASN115A, ASN17A, ASN27A, ASN29A, ASN56A, ASN63B, ASN9A, ASP48B, ASP52B, ASP59B, ASP62B, ASP68A, ASP7A, ASP98A, CYS11A, GLN30A, GLN51A, GLN66B, GLN99A, GLU119A, GLU24A, GLU30B, GLU42A, GLU45B, GLU48A, GLU49B, GLU61A, GLU65B, GLY31A, GLY35B, GLY44B, GLY46A, GLY53B, GLY62A, GLY68B, GLY95A, HIS54B, ILE101A, ILE10A, ILE12A, ILE15A, ILE32B, ILE35A, ILE39B, ILE40B, ILE44A, ILE60A, ILE67A, LEU28A, LEU43A, LEU57A, LEU6A, LYS16A, LYS18A, LYS32A, LYS49A, MET100A, MET33A, MET41A, MET52A, MET61B, PHE120A, PHE13A, PHE26A, PHE51B, PHE60B, PHE63A, PHE97A, PRO19A, PRO42B, PRO53A, PRO67B, PRO93A, PRO96A, SER21A, SER50A, SER55B, SER57B, SER65A, THR114A, THR14A, THR37B, THR39A, THR41B, THR46B, THR58B, THR8A, TRP47B, TRP50B, TYR45A, VAL22A, VAL31B, VAL34B, VAL38A, VAL56B, VAL59A, VAL64A, VAL94A
• A-C: ALA58A, ARG25C, ARG55A, ASN27C, ASN29C, GLN30C, GLU24C, GLU48A, GLU54A, GLU61A, GLY31C, ILE44A, ILE60A, LEU28C, LEU40A, LEU57A, LYS32C, LYS3C, MET1C, MET52A, PHE4C, PRO53A, VAL64A, VAL69A
• A-D: ARG66A, ILE39D, SER65A, THR37D, VAL20D
• A-G: ALA47A, ALA47G, ALA74A, ALA74G, ALA75A, ALA75G, ALA76A, ALA76G, ALA77A, ALA77G, ALA85A, ALA85G, ALA88A, ALA88G, ARG106A, ARG106G, ARG84A, ARG84G, ARG89A, ARG89G, ASP71A, ASP71G, ASP73A, ASP73G, GLN82A, GLN82G, GLN99A, GLN99G, GLU42A, GLU42G, GLU48A, GLU48G, GLU61G, GLU86A, GLU86G, GLY103A, GLY103G, GLY46A, GLY46G, GLY81A, GLY81G, GLY95A, GLY95G, HIS104A, HIS104G, HIS79A, HIS79G, ILE101A, ILE101G, ILE35G, ILE44A, ILE44G, ILE83A, ILE83G, LEU40A, LEU40G, LEU43A, LEU43G, LEU57A, LEU57G, LEU70A, LEU70G, LEU87A, LEU87G, LYS49A, LYS49G, MET100A, MET100G, MET41A, MET41G, PHE97A, PHE97G, PRO53A, PRO53G, PRO96A, PRO96G, SER36A, SER36G, SER37A, SER37G, SER50A, SER50G, THR39A, THR39G, THR78A, THR78G, THR80A, THR80G, THR8A, THR8G, TYR45A, TYR45G, TYR72A, TYR72G, VAL38A, VAL38G, VAL64A, VAL64G, VAL69A, VAL69G
• A-H: ALA88A, ARG64H, ARG84A, ASN63H, GLN66H, GLN99A, GLU65H, GLY68H, GLY95A, MET61H, PHE97A, PRO67H, PRO96A, VAL94A
• B-C: ARG36B, ARG66C, ASP68C, GLN30C, GLY31C, GLY35B, ILE67C, LEU2C, MET1C, SER65C, THR37B, VAL64C, VAL69C
• B-D: ALA13B, ALA13D, ALA19B, ALA19D, ALA21B, ALA21D, ALA33B, ALA33D, ALA43B, ALA43D, ARG10B, ARG10D, ARG15B, ARG15D, ARG28B, ARG28D, ARG36B, ARG36D, ARG38B, ARG38D, ASN25B, ASN25D, ASN9B, ASN9D, ASP48B, ASP52B, GLN12B, GLN12D, GLU24B, GLU24D, GLU2B, GLU30B, GLU30D, GLU45B, GLU45D, GLU49B, GLY35B, GLY35D, GLY44D, GLY53B, HIS1B, HIS54B, ILE32B, ILE32D, ILE39B, ILE39D, ILE40B, ILE40D, LEU16B, LEU16D, LEU22B, LEU22D, LEU7B, LYS18B, LYS18D, LYS27B, LYS27D, PHE6B, PRO17B, PRO17D, PRO23B, PRO23D, PRO42B, PRO42D, SER11B, SER11D, SER8B, SER8D, THR37B, THR37D, THR3B, THR41B, THR41D, THR46B, THR4B, TRP47B, TRP50B, VAL14B, VAL14D, VAL20B, VAL20D, VAL26B, VAL26D, VAL29B, VAL29D, VAL31B, VAL31D, VAL34B, VAL34D, VAL5B
• B-G: ALA85G, ALA88G, ARG64B, ARG84G, ASN63B, GLN66B, GLN99G, GLU65B, GLY68B, GLY95G, MET61B, PHE97G, PRO67B, PRO96G, VAL94G
• B-H: GLN66B, GLN66H, GLY68B, GLY68H, PRO67B, PRO67H
• C-D: ALA20C, ALA43D, ALA47C, ALA58C, ARG23C, ARG25C, ARG55C, ARG64D, ARG66C, ASN115C, ASN116C, ASN17C, ASN25D, ASN27C, ASN29C, ASN56C, ASN63D, ASN9C, ASP48D, ASP52D, ASP59D, ASP62D, ASP68C, ASP7C, ASP98C, CYS11C, CYS34C, GLN30C, GLN51C, GLN66D, GLN99C, GLU119C, GLU24C, GLU42C, GLU45D, GLU48C, GLU49D, GLU61C, GLU65D, GLY31C, GLY44D, GLY46C, GLY53D, GLY62C, GLY68D, GLY95C, HIS54D, ILE101C, ILE10C, ILE12C, ILE15C, ILE35C, ILE44C, ILE60C, ILE67C, LEU28C, LEU43C, LEU57C, LEU6C, LYS16C, LYS18C, LYS32C, LYS49C, MET100C, MET33C, MET41C, MET52C, MET61D, PHE120C, PHE13C, PHE26C, PHE51D, PHE60D, PHE63C, PHE97C, PRO19C, PRO42D, PRO53C, PRO67D, PRO93C, PRO96C, SER21C, SER50C, SER55D, SER57D, SER65C, THR114C, THR14C, THR39C, THR41D, THR46D, THR58D, THR8C, TRP131C, TRP47D, TRP50D, TYR45C, VAL22C, VAL26D, VAL38C, VAL56D, VAL59C, VAL64C, VAL94C
• C-E: ALA47C, ALA47E, ALA74C, ALA74E, ALA75C, ALA75E, ALA76C, ALA76E, ALA77C, ALA77E, ALA85C, ALA85E, ALA88C, ALA88E, ARG106C, ARG106E, ARG84C, ARG84E, ARG89C, ARG89E, ASP71C, ASP71E, ASP73C, ASP73E, GLN82C, GLN82E, GLN99C, GLN99E, GLU42C, GLU42E, GLU48C, GLU48E, GLU86C, GLU86E, GLY103C, GLY103E, GLY46C, GLY46E, GLY81C, GLY81E, GLY95C, GLY95E, HIS104C, HIS104E, HIS79C, HIS79E, ILE101C, ILE101E, ILE35E, ILE44C, ILE44E, ILE60C, ILE83C, ILE83E, LEU40C, LEU40E, LEU43C, LEU43E, LEU57C, LEU57E, LEU70C, LEU70E, LEU87C, LEU87E, LYS49C, LYS49E, MET100C, MET100E, MET41C, MET41E, PHE97C, PHE97E, PRO53C, PRO53E, PRO96C, PRO96E, SER36C, SER36E, SER37C, SER37E, SER50C, SER50E, THR39C, THR39E, THR78C, THR78E, THR80C, THR80E, THR8C, THR8E, TYR45C, TYR45E, TYR72C, TYR72E, VAL38C, VAL38E, VAL64C, VAL64E, VAL69C, VAL69E
• C-F: ALA85C, ALA88C, ARG64F, ARG84C, ASN63F, GLN66F, GLN99C, GLU65F, GLY95C, MET61F, PHE97C, PRO67F, PRO96C, VAL94C
• C-G: ALA105C, ALA105G, ALA74C, ALA74G, ALA75C, ALA75G, ALA76C, ALA76G, ALA77C, ALA77G, ARG106C, ARG106G, ARG108C, ARG108G, ARG127C, ARG127G, ARG89C, ARG89G, ASP73C, ASP73G, GLN82C, GLN82G, GLU129C, GLU86C, GLU86G, GLY103C, GLY103G, GLY109C, GLY109G, GLY124C, GLY124G, GLY125C, GLY125G, HIS79C, HIS79G, ILE111C, ILE111G, ILE83C, ILE83G, LEU110C, LEU110G, LEU126C, LEU126G, LEU2C, LEU2G, LYS32C, LYS32G, LYS3C, LYS3G, MET1C, MET1G, PHE4C, PHE4G, SER107C, SER107G, THR128C, THR128G, THR78C, THR78G, VAL123C, VAL123G
• D-E: ALA88E, ARG64D, ARG84E, ASN63D, GLN66D, GLN99E, GLU65D, GLY68D, GLY95E, MET61D, PHE97E, PRO67D, PRO96E, VAL94E
• D-F: GLN66D, GLN66F, GLY68D, PRO67D, PRO67F
• E-F: ALA20E, ALA33F, ALA43F, ALA47E, ALA58E, ARG23E, ARG25E, ARG36F, ARG38F, ARG55E, ARG64F, ARG66E, ASN116E, ASN17E, ASN27E, ASN29E, ASN56E, ASN63F, ASN9E, ASP48F, ASP52F, ASP59F, ASP62F, ASP68E, ASP7E, ASP98E, CYS11E, GLN30E, GLN51E, GLN66F, GLN99E, GLU119E, GLU24E, GLU30F, GLU42E, GLU45F, GLU48E, GLU49F, GLU61E, GLU65F, GLY31E, GLY35F, GLY44F, GLY46E, GLY53F, GLY62E, GLY95E, HIS54F, ILE101E, ILE10E, ILE12E, ILE15E, ILE32F, ILE35E, ILE39F, ILE40F, ILE44E, ILE60E, ILE67E, LEU28E, LEU43E, LEU57E, LEU6E, LYS16E, LYS18E, LYS49E, MET100E, MET33E, MET41E, MET52E, MET61F, PHE120E, PHE13E, PHE26E, PHE51F, PHE60F, PHE63E, PHE97E, PRO19E, PRO42F, PRO53E, PRO67F, PRO96E, SER21E, SER50E, SER55F, SER57F, SER65E, THR114E, THR14E, THR37F, THR39E, THR41F, THR46F, THR58F, THR8E, TRP47F, TRP50F, TYR45E, VAL22E, VAL31F, VAL34F, VAL38E, VAL56F, VAL59E, VAL64E, VAL94E
• E-G: ALA58E, ARG25G, ARG55E, ASN27G, ASN29G, GLN30G, GLU48E, GLU54E, GLU61E, GLY31G, ILE44E, LEU28G, LEU40E, LEU57E, LYS32G, LYS3G, MET1G, MET52E, PHE4G, PRO53E, VAL64E
• E-H: ARG66E, GLN30E, GLU2H, ILE39H, SER65E, THR37H, VAL20H
• F-G: ARG36F, ARG66G, ASP68G, CYS34G, GLN30G, GLY31G, GLY35F, ILE67G, LEU2G, LYS32G, MET1G, MET33G, PHE63G, SER65G, VAL64G, VAL69G
• F-H: ALA13F, ALA13H, ALA19F, ALA19H, ALA21F, ALA21H, ALA33F, ALA33H, ALA43F, ALA43H, ARG10F, ARG10H, ARG15F, ARG15H, ARG28F, ARG28H, ARG36F, ARG36H, ARG38F, ARG38H, ASN25F, ASN25H, ASN9F, ASN9H, ASP48F, ASP52F, GLN12F, GLN12H, GLU24F, GLU24H, GLU2H, GLU30F, GLU30H, GLU45F, GLU45H, GLU49F, GLY35F, GLY35H, GLY44F, GLY44H, GLY53F, HIS54F, ILE32F, ILE32H, ILE39F, ILE39H, ILE40F, ILE40H, LEU16F, LEU16H, LEU22F, LEU22H, LEU7H, LYS18F, LYS18H, LYS27F, LYS27H, PHE6H, PRO17F, PRO17H, PRO23F, PRO23H, PRO42F, PRO42H, SER11F, SER11H, SER8H, THR37F, THR37H, THR3H, THR41F, THR41H, THR46F, THR4H, TRP47F, TRP47H, TRP50F, VAL14F, VAL14H, VAL20F, VAL20H, VAL26F, VAL26H, VAL29F, VAL29H, VAL31F, VAL31H, VAL34F, VAL34H, VAL5H
• G-H: ALA20G, ALA43H, ALA47G, ALA58G, ARG23G, ARG25G, ARG55G, ARG64H, ARG66G, ASN115G, ASN116G, ASN17G, ASN25H, ASN27G, ASN29G, ASN56G, ASN63H, ASN9G, ASP48H, ASP52H, ASP59H, ASP62H, ASP68G, ASP7G, ASP98G, CYS11G, CYS34G, GLN30G, GLN51G, GLN66H, GLN99G, GLU119G, GLU24G, GLU42G, GLU45H, GLU48G, GLU49H, GLU54G, GLU61G, GLU65H, GLY31G, GLY44H, GLY46G, GLY53H, GLY62G, GLY68H, GLY95G, HIS54H, ILE101G, ILE10G, ILE12G, ILE15G, ILE35G, ILE44G, ILE60G, ILE67G, LEU28G, LEU40G, LEU43G, LEU57G, LEU6G, LYS16G, LYS18G, LYS49G, MET100G, MET33G, MET41G, MET52G, MET61H, PHE120G, PHE13G, PHE26G, PHE51H, PHE60H, PHE63G, PHE97G, PRO19G, PRO23H, PRO42H, PRO53G, PRO67H, PRO93G, PRO96G, SER21G, SER50G, SER55H, SER57H, SER65G, THR114G, THR14G, THR39G, THR46H, THR58H, THR8G, TRP47H, TRP50H, TYR45G, VAL22G, VAL38G, VAL56H, VAL59G, VAL64G, VAL69G, VAL94G