3ZVK

crystal structure of vapbc2 from rickettsia felis bound to a dna fragment from their promoter

• Total interactions analyzed: 45
• Total true interactions: 18
• Strongest Interaction:
  • Chains: E-H
  • Int. Res.: 88
  • Norm. En. per Res.: -8.6012
• 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	-57.7689	-43.0622	-373.111	-473.9421	102	16	11	13406	4	22	17
A-E	-14.9817	-9.6811	-302.317	-326.9798	77	6	5	11322	0	14	11
A-F	-18.9167	-2.9716	-123.197	-145.0853	55	5	3	5209	0	16	15
A-H	-2.4563	0.0	-39.9718	-42.4281	34	2	0	1800	0	4	4
B-D	0.0	0.0	-23.2614	-23.2614	22	0	0	1118	0	3	0
B-E	0.0	-0.7116	-50.0244	-50.736	22	1	1	1981	0	2	2
B-F	-104.1681	-36.4646	-457.043	-597.6757	119	21	8	16054	6	40	26
B-H	0.0	0.0	-0.398	-0.398	7	0	0	75	0	1	2
C-D	-30.1189	-16.6831	-360.239	-407.041	100	7	11	12759	1	22	17
C-F	-8.4215	0.0	-43.8925	-52.314	34	4	0	1980	0	4	4
C-G	-109.122	-38.5428	-545.81	-693.4748	127	16	9	19631	6	36	20
D-E	0.0	0.0	-0.0133	-0.0133	4	0	0	9	0	0	2
D-F	0.0	0.0	-0.3032	-0.3032	7	0	0	66	0	1	3
D-G	-51.5903	-75.1859	-222.573	-349.3492	82	13	4	8313	6	18	11
D-H	-2.942	-3.3695	-230.924	-237.2355	63	4	3	8248	0	12	11
E-H	-260.9688	-18.1678	-477.773	-756.9097	88	26	32	19456	1	14	17
F-G	-256.4134	-31.4319	-497.96	-785.8052	92	31	34	20434	1	15	16
G-H	0.0	0.0	-0.0036	-0.0036	4	0	0	4	0	0	0

Interface residues

• A-B: ALA42A, ALA42B, ALA75A, ALA75B, ARG85A, ARG85B, ASN97A, ASN97B, ASN98A, ASN98B, ASP72A, ASP72B, ASP99A, CYS77A, CYS77B, GLN45A, GLN45B, GLN58A, GLN58B, GLN90A, GLN90B, GLU43A, GLU43B, GLU83A, GLU83B, GLU87A, GLU87B, GLU89A, GLU89B, GLY47A, GLY47B, GLY82A, GLY82B, GLY96A, GLY96B, HIS105A, HIS105B, ILE102A, ILE102B, ILE36A, ILE36B, ILE39A, ILE39B, ILE70A, ILE70B, ILE71A, ILE71B, LEU100A, LEU100B, LEU101A, LEU101B, LEU41A, LEU41B, LEU44A, LEU44B, LEU61A, LEU61B, LEU65A, LEU65B, LEU84A, LEU84B, LEU88A, LEU88B, LYS50A, LYS50B, LYS54A, LYS54B, LYS76A, LYS76B, LYS91A, PHE73A, PHE73B, PHE79A, PHE79B, SER104A, SER104B, SER37A, SER37B, SER38A, SER38B, SER49A, SER49B, SER51A, SER51B, SER74A, SER74B, THR78A, THR78B, THR7A, THR7B, THR86A, THR86B, TYR46A, TYR46B, TYR80A, TYR80B, TYR81A, TYR81B, VAL40A, VAL40B, VAL48A, VAL48B
• A-E: ALA13A, ALA29A, ALA35A, ALA54E, ARG67A, ASN15A, ASN23A, ASN24A, ASN44E, ASN57A, ASP19A, ASP48E, ASP62A, ASP72A, CYS10A, GLN40E, GLN45A, GLN51E, GLN56A, GLN58A, GLU26A, GLU27E, GLU52E, GLU55A, GLU55E, GLU69A, GLY34E, HIS17A, ILE14A, ILE31E, ILE34A, ILE36A, ILE56E, ILE63A, ILE70A, ILE9A, LEU25A, LEU27A, LEU28A, LEU33E, LEU39E, LEU41A, LEU42E, LEU5A, LEU61A, LEU65A, LEU68A, LYS16A, LYS30A, LYS47E, LYS53A, LYS60A, MET53E, PHE50E, PHE64A, PRO18A, PRO32E, PRO41E, PRO43E, SER20A, SER29E, SER45E, SER49A, SER57E, SER58E, SER59A, SER66A, TRP132A, TRP46E, TYR12A, TYR21A, TYR22A, VAL28E, VAL30E, VAL38E, VAL48A, VAL49E
• A-F: ALA13A, ALA42A, ARG66F, ARG74F, ARG85A, ASN117A, ASN15A, ASN57A, ASN8A, ASN97A, ASN98A, ASP68F, ASP99A, CYS10A, GLN45A, GLN56A, GLN58A, GLN72F, GLU120A, GLU43A, GLU78F, GLU89A, GLY47A, GLY65F, GLY96A, ILE14A, ILE94A, LEU41A, LEU44A, LEU61A, LEU69F, LYS16A, LYS50A, LYS52A, LYS53A, LYS54A, LYS60A, LYS67F, LYS73F, LYS75F, PHE62F, PHE64A, PHE77F, PRO70F, PRO71F, SER49A, SER51A, THR7A, TYR12A, TYR46A, TYR76F, TYR81A, VAL11A, VAL40A, VAL48A
• A-H: ALA29A, ALA35A, ARG67A, ASN2H, ASN32A, ASN57A, ASP62A, GLN56A, GLN58A, GLU55A, GLU69A, GLY34H, GLY36H, ILE31H, ILE34A, ILE37H, ILE63A, ILE70A, LEU33H, LEU61A, LEU65A, LEU68A, LYS35H, LYS3H, LYS54A, LYS60A, MET1H, PHE21H, PRO32H, SER59A, SER66A, THR33A, VAL38H, VAL48A
• B-D: ALA111B, ALA111D, ALA29B, ASN110B, ASN110D, ASN31B, ASN31D, ASN32B, ASN32D, GLU109B, ILE128B, ILE128D, ILE2B, ILE2D, LYS30B, LYS30D, MET1B, MET1D, THR112D, THR33B, THR33D, TYR3D
• B-E: ALA106B, ALA108B, ALA111B, ALA75B, ASN110B, ASN126B, CYS77B, GLU109B, GLU83B, GLY34E, GLY36E, ILE107B, ILE31E, LEU33E, LYS35E, LYS76B, PHE79B, PRO32E, SER74B, THR78B, TYR80B, TYR81B
• B-F: ALA13B, ALA29B, ALA35B, ALA42B, ALA54F, ARG66F, ARG67B, ARG74F, ARG85B, ASN116B, ASN117B, ASN15B, ASN23B, ASN24B, ASN44F, ASN57B, ASN8B, ASN97B, ASN98B, ASP19B, ASP48F, ASP59F, ASP60F, ASP62B, ASP68F, ASP99B, CYS10B, GLN45B, GLN51F, GLN56B, GLN58B, GLN72F, GLN90B, GLU26B, GLU27F, GLU43B, GLU52F, GLU55B, GLU55F, GLU64F, GLU69B, GLU89B, GLY47B, GLY65F, GLY6B, GLY92B, GLY96B, HIS17B, ILE102B, ILE14B, ILE34B, ILE36B, ILE39B, ILE56F, ILE61F, ILE63B, ILE70B, ILE94B, ILE95B, ILE9B, LEU100B, LEU101B, LEU25B, LEU27B, LEU28B, LEU42F, LEU44B, LEU5B, LEU61B, LEU65B, LEU68B, LEU69F, LEU93B, LYS16B, LYS26F, LYS30B, LYS47F, LYS50B, LYS52B, LYS53B, LYS54B, LYS60B, LYS67F, LYS73F, LYS75F, MET53F, PHE121B, PHE50F, PHE62F, PHE64B, PRO18B, PRO43F, PRO63F, PRO70F, PRO71F, SER20B, SER45F, SER49B, SER51B, SER57F, SER58F, SER59B, SER66B, THR115B, THR7B, THR86B, TRP132B, TRP46F, TYR12B, TYR21B, TYR22B, TYR46B, TYR76F, TYR81B, VAL11B, VAL25F, VAL40B, VAL48B, VAL49F
• B-H: ALA75B, GLN40H, LYS76B, PHE21H, PHE79B, PRO41H, TYR80B
• C-D: ALA42C, ALA42D, ALA75C, ALA75D, ARG85C, ARG85D, ASN97C, ASN97D, ASN98C, ASN98D, ASP72C, ASP72D, ASP99D, CYS77C, CYS77D, GLN45C, GLN45D, GLN58C, GLN58D, GLN90C, GLN90D, GLU43C, GLU43D, GLU83C, GLU83D, GLU87C, GLU87D, GLU89C, GLU89D, GLY47C, GLY47D, GLY82C, GLY82D, GLY96C, GLY96D, HIS105C, HIS105D, ILE36C, ILE36D, ILE39C, ILE39D, ILE70C, ILE70D, ILE71C, ILE71D, ILE95C, LEU100C, LEU100D, LEU101C, LEU101D, LEU41C, LEU41D, LEU44C, LEU44D, LEU61C, LEU61D, LEU65C, LEU65D, LEU84C, LEU84D, LEU88C, LEU88D, LYS50C, LYS50D, LYS54C, LYS54D, LYS76C, LYS76D, PHE73C, PHE73D, PHE79C, PHE79D, SER104C, SER104D, SER37C, SER37D, SER38C, SER38D, SER49C, SER49D, SER51C, SER51D, SER74C, SER74D, THR78C, THR78D, THR7C, THR7D, THR86C, THR86D, TYR46C, TYR46D, TYR80C, TYR80D, TYR81C, TYR81D, VAL40C, VAL40D, VAL48C, VAL48D
• C-F: ALA29C, ALA35C, ARG67C, ASN2F, ASN57C, ASP62C, GLN56C, GLN58C, GLU55C, GLU69C, GLY34F, GLY36F, ILE31F, ILE34C, ILE37F, ILE63C, ILE70C, LEU33F, LEU61C, LEU65C, LEU68C, LYS35F, LYS3F, LYS54C, LYS60C, MET1F, PHE21F, PHE64C, PRO32F, SER59C, SER66C, THR33C, VAL38F, VAL48C
• C-G: ALA13C, ALA29C, ALA35C, ALA42C, ALA54G, ARG66G, ARG67C, ARG74G, ARG85C, ASN116C, ASN117C, ASN15C, ASN23C, ASN24C, ASN44G, ASN57C, ASN8C, ASN97C, ASN98C, ASP19C, ASP48G, ASP59G, ASP60G, ASP62C, ASP68G, ASP72C, ASP99C, CYS10C, GLN40G, GLN45C, GLN51G, GLN56C, GLN58C, GLN72G, GLU26C, GLU27G, GLU43C, GLU52G, GLU55C, GLU55G, GLU64G, GLU69C, GLU89C, GLY34G, GLY47C, GLY65G, GLY6C, GLY96C, HIS17C, ILE102C, ILE14C, ILE31G, ILE34C, ILE36C, ILE39C, ILE56G, ILE61G, ILE63C, ILE70C, ILE94C, ILE95C, ILE9C, LEU100C, LEU101C, LEU25C, LEU27C, LEU28C, LEU33G, LEU39G, LEU41C, LEU42G, LEU44C, LEU5C, LEU61C, LEU65C, LEU68C, LEU69G, LEU88C, LEU93C, LYS16C, LYS30C, LYS47G, LYS50C, LYS52C, LYS53C, LYS54C, LYS60C, LYS67G, LYS73G, MET53G, PHE121C, PHE50G, PHE62G, PHE64C, PRO18C, PRO32G, PRO41G, PRO43G, PRO63G, PRO70G, PRO71G, SER20C, SER29G, SER45G, SER49C, SER51C, SER57G, SER58G, SER59C, SER66C, THR115C, THR7C, TRP132C, TRP46G, TYR12C, TYR21C, TYR22C, TYR46C, TYR76G, TYR81C, VAL11C, VAL28G, VAL30G, VAL38G, VAL40C, VAL48C, VAL49G
• D-E: ARG67D, LYS30D, LYS35E, LYS5E
• D-F: ALA75D, GLN40F, LYS76D, PHE21F, PHE79D, PRO41F, TYR80D
• D-G: ALA108D, ALA13D, ALA42D, ALA75D, ARG66G, ARG74G, ARG85D, ASN110D, ASN116D, ASN126D, ASN15D, ASN57D, ASN8D, ASN97D, ASN98D, ASP68G, ASP99D, CYS10D, CYS77D, GLN45D, GLN58D, GLN72G, GLU109D, GLU43D, GLU78G, GLU83D, GLU89D, GLY34G, GLY36G, GLY47D, GLY65G, GLY6D, GLY96D, ILE102D, ILE107D, ILE14D, ILE31G, ILE39D, ILE94D, ILE95D, ILE9D, LEU100D, LEU101D, LEU33G, LEU41D, LEU44D, LEU61D, LEU69G, LYS16D, LYS35G, LYS50D, LYS52D, LYS53D, LYS54D, LYS60D, LYS67G, LYS73G, LYS75G, LYS76D, PHE121D, PHE62G, PHE64D, PHE77G, PHE79D, PRO32G, PRO70G, PRO71G, SER49D, SER51D, SER74D, THR115D, THR78D, THR7D, THR86D, TYR12D, TYR46D, TYR76G, TYR80D, TYR81D, VAL11D, VAL40D, VAL48D
• D-H: ALA13D, ALA29D, ALA35D, ALA54H, ARG67D, ASN15D, ASN23D, ASN24D, ASN44H, ASN57D, ASP19D, ASP48H, ASP62D, CYS10D, GLN51H, GLN56D, GLN58D, GLU26D, GLU27H, GLU52H, GLU55D, GLU55H, GLU69D, HIS17D, ILE14D, ILE34D, ILE36D, ILE56H, ILE63D, ILE9D, LEU25D, LEU27D, LEU28D, LEU42H, LEU5D, LEU61D, LEU65D, LEU68D, LYS16D, LYS26H, LYS30D, LYS47H, LYS53D, LYS60D, MET53H, PHE50H, PHE64D, PRO18D, PRO43H, SER20D, SER24H, SER45H, SER57H, SER59D, SER66D, TRP132D, TRP46H, TYR12D, TYR21D, TYR22D, VAL11D, VAL25H, VAL49H
• E-H: ALA14E, ALA14H, ALA4E, ALA4H, ARG16E, ARG16H, ARG22E, ARG22H, ASN2E, ASN2H, ASN44E, ASN9E, ASN9H, GLN11E, GLN11H, GLN13E, GLN13H, GLN40E, GLN40H, GLU20E, GLU20H, GLU27E, GLU27H, GLU52E, GLY10E, GLY10H, GLY34E, GLY34H, GLY36E, GLY36H, ILE31E, ILE31H, ILE37E, ILE37H, ILE56E, ILE6E, ILE6H, LEU17E, LEU17H, LEU33E, LEU33H, LEU39E, LEU39H, LEU42E, LEU42H, LYS19E, LYS19H, LYS26E, LYS26H, LYS35E, LYS35H, LYS3E, LYS3H, LYS5E, LYS5H, MET1H, MET8E, MET8H, PHE21E, PHE21H, PHE23E, PHE23H, PHE7E, PHE7H, PRO18E, PRO18H, PRO32E, PRO32H, PRO41E, PRO41H, PRO43E, SER12E, SER12H, SER24E, SER24H, SER29E, SER29H, TRP46E, VAL15E, VAL15H, VAL25E, VAL25H, VAL28E, VAL28H, VAL30E, VAL30H, VAL38E, VAL38H
• F-G: ALA14F, ALA14G, ALA4F, ALA4G, ARG16F, ARG16G, ARG22F, ARG22G, ASN2F, ASN2G, ASN44F, ASN44G, ASN9F, ASN9G, GLN11F, GLN11G, GLN13F, GLN13G, GLN40F, GLN40G, GLU20F, GLU20G, GLU27F, GLU27G, GLU52G, GLU55G, GLY10F, GLY10G, GLY34F, GLY34G, GLY36F, GLY36G, ILE31F, ILE31G, ILE37F, ILE37G, ILE56G, ILE6F, ILE6G, LEU17F, LEU17G, LEU33F, LEU33G, LEU39F, LEU39G, LEU42F, LEU42G, LYS19F, LYS19G, LYS26F, LYS26G, LYS35F, LYS35G, LYS3F, LYS3G, LYS5F, LYS5G, MET1F, MET8F, MET8G, PHE21F, PHE21G, PHE23F, PHE23G, PHE7F, PHE7G, PRO18F, PRO18G, PRO32F, PRO32G, PRO41F, PRO41G, PRO43F, PRO43G, SER12F, SER12G, SER24F, SER24G, SER29F, SER29G, SER45G, TRP46G, VAL15F, VAL15G, VAL25F, VAL25G, VAL28F, VAL28G, VAL30F, VAL30G, VAL38F, VAL38G
• G-H: GLU78G, MET53H, PHE77G, SER57H