2E7L

structure of a high-affinity mutant of the 2c tcr in complex with ld/ql9

• Total interactions analyzed: 28
• Total true interactions: 15
• Strongest Interaction:
  • Chains: E-Q
  • Int. Res.: 82
  • Norm. En. per Res.: -3.9045
• 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	0.0	8.0395	-22.1722	-14.1327	10	0	0	644	0	4	3
A-D	-16.0452	21.7447	-219.346	-213.6465	86	14	5	8818	0	9	10
A-E	-14.6795	-2.0172	-120.033	-136.7297	53	4	4	4285	1	9	9
A-F	-18.2552	-29.4702	-70.2844	-118.0098	47	6	2	3245	4	19	18
A-Q	-9.3853	0.0	-34.2456	-43.6309	21	1	0	1484	0	1	0
B-C	-22.2807	-3.113	-218.58	-243.9737	80	13	5	8429	0	9	8
B-E	-17.3469	-42.436	-67.765	-127.5479	48	10	2	3198	6	19	17
B-F	-8.4115	-2.8554	-110.717	-121.9838	56	4	4	4206	0	8	9
B-P	-12.4495	0.0	-36.533	-48.9825	21	1	0	1470	0	1	0
C-F	0.0	-0.8246	-44.0621	-44.8867	48	3	1	2491	0	3	6
C-P	-22.1327	-5.8649	-54.3876	-82.3852	24	2	0	1243	0	2	2
D-E	-8.1223	-0.8316	-45.451	-54.4049	47	1	1	2508	0	3	6
D-Q	-27.9807	-5.7719	-55.7695	-89.5222	23	3	0	1315	0	2	1
E-Q	-21.1183	-5.1223	-293.931	-320.1717	82	29	7	10270	0	6	2
F-P	-20.2142	-5.0823	-280.442	-305.7384	83	25	7	10310	0	6	2

Interface residues

• A-B: ASP53A, ASP53B, GLY52A, GLY52B, PRO54A, PRO54B, SER51A, SER51B, VAL55A, VAL55B
• A-D: ALA110D, ALA2D, ALA86A, ALA8A, ALA91A, ALA93D, ARG102A, ARG113D, ARG40A, ARG44D, ARG9A, ARG9D, ASN10D, ASN31D, ASP59D, ASP7A, CYS92D, GLN1A, GLN37A, GLN37D, GLN41A, GLN44A, GLN5A, GLN6D, GLU1D, GLU42D, GLU56D, GLY101A, GLY107A, GLY109A, GLY109D, GLY111D, GLY40D, GLY42A, GLY58D, GLY95D, GLY97D, GLY98D, HIS41D, HIS99A, ILE113A, LEU104A, LEU106D, LEU32A, LEU43D, LEU45A, LEU45D, LEU47A, LYS111A, LYS48A, LYS57D, MET32D, PHE106A, PHE108D, PHE33A, PHE89A, PHE91D, PRO39A, PRO43A, SER108A, SER49D, SER93A, SER94D, THR105A, THR105D, THR110A, THR39D, TRP34A, TYR103A, TYR107D, TYR31A, TYR33D, TYR35A, TYR35D, TYR38A, TYR48D, TYR49A, TYR50A, TYR50D, TYR88A, VAL10A, VAL112A, VAL36A, VAL3A, VAL87A, VAL89D
• A-E: ALA150E, ALA152E, ALA153E, ALA158E, ALA28A, ALA67E, ARG102A, ARG131E, ARG157E, ARG62E, ASP53A, CYS164E, GLN100A, GLN149E, GLN65E, GLN70E, GLN72E, GLU154E, GLU161E, GLU163E, GLU166E, GLU61E, GLY101A, GLY151E, GLY162E, GLY52A, GLY69E, HIS99A, ILE63E, LEU104A, LEU130E, LEU160E, LEU32A, LYS48A, LYS68A, LYS68E, PHE33A, PRO30A, SER27A, SER51A, SER93A, THR29A, THR64E, TRP167E, TRP73E, TYR155E, TYR156E, TYR159E, TYR26A, TYR31A, TYR49A, TYR50A, VAL66E
• A-F: ALA16A, ALA64A, ALA78A, ARG108F, ARG111F, ARG131F, ARG157F, ARG76A, ASN60A, ASP102F, ASP106F, ASP129F, ASP53A, GLN19A, GLN57A, GLU128F, GLU14A, GLU161F, GLU63A, GLU65A, GLY104F, GLY107F, GLY15A, GLY1F, GLY58A, GLY61A, HIS74A, HIS81A, LEU109F, LEU110F, LEU130F, LEU18A, LEU75A, LYS77A, PRO2F, PRO54A, SER105F, SER13A, SER17A, SER79A, TYR117A, VAL103F, VAL12A, VAL165F, VAL55A, VAL56A, VAL80A
• A-Q: ALA28A, ARG102A, GLN100A, GLN1Q, GLY101A, HIS99A, LEU2Q, LYS48A, PHE33A, PHE5Q, PHE7Q, PRO4Q, PRO6Q, SER27A, SER3Q, SER93A, THR29A, TYR103A, TYR26A, TYR31A, TYR50A
• B-C: ALA110C, ALA8B, ALA91B, ALA93C, ARG102B, ARG113C, ARG40B, ARG44C, ARG9B, ARG9C, ASN31C, ASP59C, ASP7B, CYS90B, CYS92C, GLN37B, GLN37C, GLN41B, GLN44B, GLN5B, GLN6C, GLU1C, GLU42C, GLU56C, GLY101B, GLY107B, GLY109B, GLY109C, GLY111C, GLY40C, GLY42B, GLY58C, GLY95C, GLY97C, GLY98C, HIS41C, HIS99B, LEU104B, LEU106C, LEU43C, LEU45B, LEU45C, LEU46B, LEU47B, LYS111B, LYS48B, LYS57C, MET32C, PHE106B, PHE108C, PHE33B, PHE89B, PHE91C, PRO39B, PRO43B, SER108B, SER49C, SER93B, SER94C, THR105B, THR105C, THR110B, THR39C, TRP34B, TYR103B, TYR107C, TYR31B, TYR33C, TYR35B, TYR35C, TYR38B, TYR48C, TYR50B, TYR50C, TYR88B, VAL112B, VAL36B, VAL87B, VAL89C, VAL92B
• B-E: ALA16B, ALA64B, ALA78B, ARG108E, ARG111E, ARG131E, ARG157E, ARG76B, ASN127E, ASN60B, ASP102E, ASP106E, ASP129E, ASP53B, GLN19B, GLN57B, GLU128E, GLU154E, GLU161E, GLU63B, GLU65B, GLY104E, GLY107E, GLY112E, GLY15B, GLY1E, GLY58B, GLY61B, HIS74B, HIS81B, LEU109E, LEU110E, LEU130E, LEU18B, LEU75B, LYS77B, PRO2E, PRO54B, SER105E, SER13B, SER17B, SER79B, VAL103E, VAL12B, VAL165E, VAL55B, VAL56B, VAL80B
• B-F: ALA150F, ALA152F, ALA153F, ALA158F, ALA28B, ALA67F, ARG102B, ARG131F, ARG157F, ARG62F, ASP53B, CYS164F, GLN100B, GLN149F, GLN65F, GLN70F, GLN72F, GLU148F, GLU154F, GLU161F, GLU163F, GLU166F, GLU61F, GLY101B, GLY151F, GLY162F, GLY52B, GLY69F, HIS99B, ILE63F, LEU104B, LEU130F, LEU160F, LEU32B, LYS48B, LYS68B, LYS68F, PHE33B, PRO30B, SER27B, SER51B, SER93B, THR29B, THR64F, TRP147F, TRP167F, TRP73F, TYR103B, TYR155F, TYR156F, TYR159F, TYR26B, TYR31B, TYR49B, TYR50B, VAL66F
• B-P: ALA28B, ARG102B, GLN100B, GLN1P, GLY101B, HIS99B, LEU2P, LYS48B, PHE33B, PHE5P, PHE7P, PRO4P, PRO6P, SER27B, SER3P, SER93B, THR29B, TYR103B, TYR26B, TYR31B, TYR50B
• C-F: ALA150F, ALA152F, ALA52C, ARG69C, ARG75F, ARG79F, ASN27C, ASN28C, ASN30C, ASN31C, ASN77F, GLN149F, GLN65F, GLN70F, GLN72C, GLN72F, GLU19F, GLU56C, GLU71F, GLY151F, GLY51C, GLY53C, GLY69F, GLY96C, GLY97C, GLY98C, HIS29C, ILE142F, LYS146F, LYS68F, PHE74F, PRO70C, SER49C, SER54C, SER71C, THR105C, THR55C, THR80F, TRP147F, TRP73F, TYR107C, TYR155F, TYR156F, TYR48C, TYR50C, TYR84F, VAL66F, VAL76F
• C-P: ASN27C, ASN28C, ASN30C, ASN31C, ASP8P, GLN25C, GLN72C, GLU56C, GLY51C, GLY95C, GLY96C, GLY97C, GLY98C, HIS29C, LEU9P, PHE5P, PHE7P, PRO4P, PRO6P, SER49C, THR105C, TYR33C, TYR48C, TYR50C
• D-E: ALA150E, ALA152E, ALA52D, ARG69D, ARG75E, ARG79E, ASN27D, ASN28D, ASN30D, ASN31D, ASN77E, GLN149E, GLN65E, GLN70E, GLN72D, GLN72E, GLU19E, GLU56D, GLU71E, GLY51D, GLY53D, GLY69E, GLY96D, GLY97D, GLY98D, HIS29D, ILE142E, LYS146E, LYS68E, PHE74E, PRO70D, SER49D, SER54D, SER71D, THR105D, THR55D, THR80E, TRP147E, TRP73E, TYR107D, TYR155E, TYR156E, TYR48D, TYR50D, TYR84E, VAL66E, VAL76E
• D-Q: ASN27D, ASN28D, ASN30D, ASN31D, ASP8Q, GLN25D, GLN72D, GLY51D, GLY95D, GLY96D, GLY97D, GLY98D, HIS29D, LEU9Q, PHE5Q, PHE7Q, PRO4Q, PRO6Q, SER49D, THR105D, TYR33D, TYR48D, TYR50D
• E-Q: ALA117E, ALA139E, ALA140E, ALA150E, ALA152E, ALA153E, ALA158E, ALA67E, ARG144E, ARG170E, ARG62E, ARG97E, ASN77E, ASP8Q, CYS164E, GLN149E, GLN1Q, GLN65E, GLN70E, GLN72E, GLN96E, GLU114E, GLU148E, GLU154E, GLU163E, GLU166E, GLU55E, GLU58E, GLU71E, GLU9E, GLY100E, GLY151E, GLY26E, GLY69E, ILE124E, ILE142E, ILE63E, LEU160E, LEU168E, LEU2Q, LEU78E, LEU81E, LEU95E, LEU9Q, LYS146E, LYS68E, MET52E, MET5E, PHE116E, PHE33E, PHE36E, PHE5Q, PHE74E, PHE7Q, PRO4Q, PRO6Q, SER24E, SER3Q, THR143E, THR64E, THR80E, TRP133E, TRP147E, TRP167E, TRP60E, TRP73E, TYR113E, TYR118E, TYR123E, TYR155E, TYR156E, TYR159E, TYR171E, TYR22E, TYR45E, TYR59E, TYR7E, TYR84E, TYR99E, VAL34E, VAL66E, VAL76E
• F-P: ALA117F, ALA139F, ALA140F, ALA150F, ALA152F, ALA153F, ALA158F, ALA67F, ARG144F, ARG170F, ARG62F, ARG97F, ASN77F, ASP8P, CYS164F, GLN149F, GLN1P, GLN65F, GLN70F, GLN72F, GLN96F, GLU114F, GLU148F, GLU154F, GLU163F, GLU166F, GLU55F, GLU58F, GLU71F, GLU9F, GLY100F, GLY151F, GLY26F, GLY69F, ILE124F, ILE142F, ILE63F, LEU160F, LEU168F, LEU2P, LEU78F, LEU81F, LEU95F, LEU9P, LYS146F, LYS68F, MET52F, MET5F, PHE116F, PHE33F, PHE36F, PHE5P, PHE74F, PHE7P, PRO4P, PRO6P, SER24F, SER3P, THR143F, THR64F, THR80F, TRP133F, TRP147F, TRP167F, TRP60F, TRP73F, TYR113F, TYR118F, TYR123F, TYR155F, TYR156F, TYR159F, TYR171F, TYR22F, TYR45F, TYR59F, TYR7F, TYR84F, TYR85F, TYR99F, VAL34F, VAL66F, VAL76F