1TRR

tandem binding in crystals of a trp repressor/operator half- site complex

• Total interactions analyzed: 66
• Total true interactions: 15
• Strongest Interaction:
  • Chains: G-H
  • Int. Res.: 172
  • Norm. En. per Res.: -3.7502
• 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	-86.9829	-37.2833	-509.958	-634.2242	170	28	24	27193	11	67	67
A-E	0.0	0.0	-1.3394	-1.3394	6	0	0	135	0	0	3
A-G	-11.7214	5.0448	-105.207	-111.8836	77	5	6	4762	0	4	7
A-H	0.0	-12.251	-11.7584	-24.0094	12	0	0	711	1	4	1
B-G	0.0	-12.1318	-12.4024	-24.5342	12	0	0	722	0	4	1
D-E	-94.9039	-34.4147	-491.163	-620.4816	173	28	22	27212	11	68	67
D-H	0.0	-7.4243	-6.7375	-14.1618	12	0	0	535	0	4	1
D-J	-7.9797	5.0634	-103.542	-106.4583	74	4	5	4666	0	4	7
D-K	0.0	-12.0324	-10.3974	-22.4298	12	0	0	668	1	4	1
E-G	0.0	-7.6762	-6.2469	-13.9231	12	0	0	522	1	4	1
E-H	-18.649	5.0813	-101.233	-114.8007	72	15	5	4641	0	2	7
E-J	0.0	-11.9206	-10.437	-22.3575	12	0	0	663	0	4	1
G-H	-103.2791	-37.2041	-504.551	-645.0342	172	29	23	27241	11	67	67
H-J	0.0	0.0	-0.655	-0.655	6	0	0	107	0	0	3
J-K	-86.6444	-36.3215	-470.033	-592.9989	170	28	23	27168	11	67	66

Interface residues

• A-B: ALA12A, ALA12B, ALA29A, ALA29B, ALA2A, ALA2B, ALA50A, ALA50B, ALA77A, ALA77B, ALA91A, ALA91B, ALA92A, ALA92B, ARG15A, ARG15B, ARG21A, ARG21B, ARG48A, ARG48B, ARG54A, ARG54B, ARG56A, ARG56B, ARG84A, ARG84B, ARG97A, ARG97B, ASN28A, ASN28B, ASN32A, ASN32B, ASN40A, ASN40B, ASN87A, ASN87B, ASP24A, ASP24B, ASP33A, ASP33B, ASP46A, ASP46B, GLN14A, GLN14B, GLN31A, GLN31B, GLN3A, GLN3B, GLN4A, GLN4B, GLN98A, GLN98B, GLU101B, GLU102A, GLU102B, GLU13B, GLU17A, GLU17B, GLU18A, GLU18B, GLU47A, GLU47B, GLU49A, GLU49B, GLU59A, GLU59B, GLU60A, GLU60B, GLU74A, GLU74B, GLU95A, GLU95B, GLY52A, GLY52B, GLY76A, GLY76B, GLY78B, GLY85A, GLY85B, HIS16A, HIS16B, HIS35A, HIS35B, ILE57A, ILE57B, LEU100A, LEU100B, LEU104A, LEU104B, LEU105A, LEU105B, LEU20A, LEU20B, LEU25A, LEU25B, LEU26A, LEU26B, LEU34A, LEU34B, LEU36A, LEU36B, LEU38A, LEU38B, LEU39A, LEU39B, LEU41A, LEU41B, LEU43A, LEU43B, LEU51A, LEU51B, LEU61A, LEU61B, LEU62A, LEU62B, LEU75A, LEU75B, LEU89A, LEU89B, LEU96A, LEU96B, LYS27A, LYS27B, LYS72B, LYS90A, LYS90B, MET11A, MET11B, MET42A, MET42B, PHE22A, PHE22B, PRO37A, PRO37B, PRO45A, PRO45B, PRO6A, PRO6B, PRO93A, PRO93B, SER5A, SER5B, SER86A, SER86B, SER88A, SER88B, THR44A, THR44B, THR53A, THR53B, THR81A, THR81B, TRP19A, TRP19B, TRP99A, TRP99B, TYR30A, TYR30B, TYR7A, TYR7B, VAL103A, VAL103B, VAL23A, VAL23B, VAL55A, VAL55B, VAL58A, VAL58B, VAL94A, VAL94B
• A-E: ARG69A, ARG69E, ILE79A, ILE79E, LYS72A, LYS72E
• A-G: ALA10A, ALA10G, ALA12A, ALA12G, ALA2A, ALA2G, ALA80A, ALA80G, ALA91A, ALA91G, ALA92A, ALA92G, ALA9A, ALA9G, ARG63A, ARG63G, ARG84A, ARG84G, ARG97A, ARG97G, ASN87A, ASN87G, GLN3A, GLN3G, GLN4A, GLN4G, GLN68A, GLN68G, GLN98A, GLN98G, GLU101A, GLU101G, GLU13A, GLU13G, GLU59A, GLU59G, GLU60A, GLU60G, GLU95A, GLU95G, GLY64A, GLY64G, GLY85A, GLY85G, ILE57A, ILE57G, ILE82A, ILE82G, LEU61A, LEU61G, LEU62A, LEU62G, LEU71A, LEU71G, LEU89A, LEU89G, LYS90A, LYS90G, PRO6A, PRO6G, SER5A, SER5G, SER67G, SER86A, SER86G, SER88A, SER88G, SER8A, SER8G, THR83A, THR83G, TYR7A, TYR7G, VAL58A, VAL58G, VAL94A, VAL94G
• A-H: ALA91A, ARG48H, ASN87A, ASP46H, GLU47H, GLU49H, LYS90A, PRO45H, SER86A, SER88A, THR44H, THR83A
• B-G: ALA91G, ARG48B, ASN87G, ASP46B, GLU47B, GLU49B, LYS90G, PRO45B, SER86G, SER88G, THR44B, THR83G
• D-E: ALA12D, ALA12E, ALA29D, ALA29E, ALA2D, ALA2E, ALA50D, ALA50E, ALA77D, ALA77E, ALA91D, ALA91E, ALA92D, ALA92E, ARG15D, ARG15E, ARG21D, ARG21E, ARG48D, ARG48E, ARG54D, ARG54E, ARG56D, ARG56E, ARG84D, ARG84E, ARG97D, ARG97E, ASN28D, ASN28E, ASN32D, ASN32E, ASN40D, ASN40E, ASN87D, ASN87E, ASP24D, ASP24E, ASP33D, ASP33E, ASP46D, ASP46E, GLN14D, GLN14E, GLN31D, GLN31E, GLN3D, GLN3E, GLN4D, GLN4E, GLN98D, GLN98E, GLU101D, GLU101E, GLU102D, GLU102E, GLU13E, GLU17D, GLU17E, GLU18D, GLU18E, GLU47D, GLU47E, GLU49D, GLU49E, GLU59D, GLU59E, GLU60D, GLU60E, GLU74D, GLU74E, GLU95D, GLU95E, GLY52D, GLY52E, GLY76D, GLY76E, GLY78E, GLY85D, GLY85E, HIS16D, HIS16E, HIS35D, HIS35E, ILE57D, ILE57E, ILE82E, LEU100D, LEU100E, LEU104D, LEU104E, LEU105D, LEU105E, LEU20D, LEU20E, LEU25D, LEU25E, LEU26D, LEU26E, LEU34D, LEU34E, LEU36D, LEU36E, LEU38D, LEU38E, LEU39D, LEU39E, LEU41D, LEU41E, LEU43D, LEU43E, LEU51D, LEU51E, LEU61D, LEU61E, LEU62D, LEU62E, LEU71E, LEU75D, LEU75E, LEU89D, LEU89E, LEU96D, LEU96E, LYS27D, LYS27E, LYS72E, LYS90D, LYS90E, MET11D, MET11E, MET42D, MET42E, PHE22D, PHE22E, PRO37D, PRO37E, PRO45D, PRO45E, PRO6D, PRO6E, PRO93D, PRO93E, SER5D, SER5E, SER86D, SER86E, SER88D, SER88E, THR44D, THR44E, THR53D, THR53E, THR81D, THR81E, TRP19D, TRP19E, TRP99D, TRP99E, TYR30D, TYR30E, TYR7D, TYR7E, VAL103D, VAL103E, VAL23D, VAL23E, VAL55D, VAL55E, VAL58D, VAL58E, VAL94D, VAL94E
• D-H: ALA91H, ARG48D, ASN87H, ASP46D, GLU47D, GLU49D, LYS90H, PRO45D, SER86H, SER88H, THR44D, THR83H
• D-J: ALA10D, ALA10J, ALA12D, ALA12J, ALA2D, ALA2J, ALA80D, ALA80J, ALA91D, ALA91J, ALA92D, ALA92J, ALA9D, ALA9J, ARG63D, ARG63J, ARG84D, ARG84J, ARG97D, ARG97J, ASN87D, ASN87J, GLN3D, GLN3J, GLN4D, GLN4J, GLN68D, GLN68J, GLN98D, GLN98J, GLU101D, GLU101J, GLU13D, GLU13J, GLU60D, GLU60J, GLU95D, GLY64D, GLY64J, GLY85D, GLY85J, ILE57D, ILE57J, ILE82D, ILE82J, LEU61D, LEU61J, LEU62D, LEU62J, LEU71D, LEU71J, LEU89D, LEU89J, LYS90D, LYS90J, PRO6D, PRO6J, SER5D, SER5J, SER67J, SER86D, SER86J, SER88D, SER88J, SER8D, SER8J, THR83D, THR83J, TYR7D, TYR7J, VAL58D, VAL58J, VAL94D, VAL94J
• D-K: ALA91D, ARG48K, ASN87D, ASP46K, GLU47K, GLU49K, LYS90D, PRO45K, SER86D, SER88D, THR44K, THR83D
• E-G: ALA91E, ARG48G, ASN87E, ASP46G, GLU47G, GLU49G, LYS90E, PRO45G, SER86E, SER88E, THR44G, THR83E
• E-H: ALA10E, ALA10H, ALA12E, ALA12H, ALA2E, ALA2H, ALA80E, ALA80H, ALA91E, ALA91H, ALA92E, ALA92H, ALA9E, ALA9H, ARG63E, ARG63H, ARG84E, ARG84H, ARG97E, ARG97H, ASN87E, ASN87H, GLN3E, GLN3H, GLN4E, GLN4H, GLN68E, GLN68H, GLN98E, GLN98H, GLU101E, GLU101H, GLU13E, GLU13H, GLU60E, GLU60H, GLU95E, GLU95H, GLY64E, GLY64H, GLY85E, GLY85H, ILE82E, ILE82H, LEU61E, LEU61H, LEU62E, LEU62H, LEU89E, LEU89H, LYS90E, LYS90H, PRO6E, PRO6H, PRO93E, PRO93H, SER5E, SER5H, SER86E, SER86H, SER88E, SER88H, SER8E, SER8H, THR83E, THR83H, TYR7E, TYR7H, VAL58E, VAL58H, VAL94E, VAL94H
• E-J: ALA91J, ARG48E, ASN87J, ASP46E, GLU47E, GLU49E, LYS90J, PRO45E, SER86J, SER88J, THR44E, THR83J
• G-H: ALA12G, ALA12H, ALA29G, ALA29H, ALA2G, ALA2H, ALA50G, ALA50H, ALA77G, ALA77H, ALA91G, ALA91H, ALA92G, ALA92H, ARG15G, ARG15H, ARG21G, ARG21H, ARG48G, ARG48H, ARG54G, ARG54H, ARG56G, ARG56H, ARG84G, ARG84H, ARG97G, ARG97H, ASN28G, ASN28H, ASN32G, ASN32H, ASN40G, ASN40H, ASN73H, ASN87G, ASN87H, ASP24G, ASP24H, ASP33G, ASP33H, ASP46G, ASP46H, GLN14G, GLN14H, GLN31G, GLN31H, GLN3G, GLN3H, GLN4G, GLN4H, GLN98G, GLN98H, GLU101H, GLU102G, GLU102H, GLU13H, GLU17G, GLU17H, GLU18G, GLU18H, GLU47G, GLU47H, GLU49G, GLU49H, GLU59G, GLU59H, GLU60G, GLU60H, GLU74G, GLU74H, GLU95G, GLU95H, GLY52G, GLY52H, GLY76G, GLY76H, GLY78H, GLY85G, GLY85H, HIS16G, HIS16H, HIS35G, HIS35H, ILE57G, ILE57H, ILE82H, LEU100G, LEU100H, LEU104G, LEU104H, LEU105G, LEU105H, LEU20G, LEU20H, LEU25G, LEU25H, LEU26G, LEU26H, LEU34G, LEU34H, LEU36G, LEU36H, LEU38G, LEU38H, LEU39G, LEU39H, LEU41G, LEU41H, LEU43G, LEU43H, LEU51G, LEU51H, LEU61G, LEU61H, LEU62G, LEU62H, LEU75G, LEU75H, LEU89G, LEU89H, LEU96G, LEU96H, LYS27G, LYS27H, LYS72H, LYS90G, LYS90H, MET11G, MET11H, MET42G, MET42H, PHE22G, PHE22H, PRO37G, PRO37H, PRO45G, PRO45H, PRO6G, PRO6H, PRO93G, PRO93H, SER5G, SER5H, SER86G, SER86H, SER88G, SER88H, THR44G, THR44H, THR53G, THR53H, THR81G, THR81H, TRP19G, TRP19H, TRP99G, TRP99H, TYR30G, TYR30H, TYR7G, TYR7H, VAL103G, VAL103H, VAL23G, VAL23H, VAL55G, VAL55H, VAL58G, VAL58H, VAL94G, VAL94H
• H-J: ARG69H, ARG69J, ILE79H, ILE79J, LYS72H, LYS72J
• J-K: ALA12J, ALA12K, ALA29J, ALA29K, ALA2J, ALA2K, ALA50J, ALA50K, ALA77J, ALA77K, ALA91J, ALA91K, ALA92J, ALA92K, ARG15J, ARG15K, ARG21J, ARG21K, ARG48J, ARG48K, ARG54J, ARG54K, ARG56J, ARG56K, ARG84J, ARG84K, ARG97J, ARG97K, ASN28J, ASN28K, ASN32J, ASN32K, ASN40J, ASN40K, ASN87J, ASN87K, ASP24J, ASP24K, ASP33J, ASP33K, ASP46J, ASP46K, GLN14J, GLN14K, GLN31J, GLN31K, GLN3J, GLN3K, GLN4J, GLN4K, GLN98J, GLN98K, GLU101K, GLU102J, GLU102K, GLU13K, GLU17J, GLU17K, GLU18J, GLU18K, GLU47J, GLU47K, GLU49J, GLU49K, GLU59J, GLU59K, GLU60J, GLU60K, GLU74J, GLU74K, GLU95J, GLU95K, GLY52J, GLY52K, GLY76J, GLY76K, GLY78K, GLY85J, GLY85K, HIS16J, HIS16K, HIS35J, HIS35K, ILE57J, ILE57K, LEU100J, LEU100K, LEU104J, LEU104K, LEU105J, LEU105K, LEU20J, LEU20K, LEU25J, LEU25K, LEU26J, LEU26K, LEU34J, LEU34K, LEU36J, LEU36K, LEU38J, LEU38K, LEU39J, LEU39K, LEU41J, LEU41K, LEU43J, LEU43K, LEU51J, LEU51K, LEU61J, LEU61K, LEU62J, LEU62K, LEU75J, LEU75K, LEU89J, LEU89K, LEU96J, LEU96K, LYS27J, LYS27K, LYS72K, LYS90J, LYS90K, MET11J, MET11K, MET42J, MET42K, PHE22J, PHE22K, PRO37J, PRO37K, PRO45J, PRO45K, PRO6J, PRO6K, PRO93J, PRO93K, SER5J, SER5K, SER86J, SER86K, SER88J, SER88K, THR44J, THR44K, THR53J, THR53K, THR81J, THR81K, TRP19J, TRP19K, TRP99J, TRP99K, TYR30J, TYR30K, TYR7J, TYR7K, VAL103J, VAL103K, VAL23J, VAL23K, VAL55J, VAL55K, VAL58J, VAL58K, VAL94J, VAL94K