3KPR

crystal structure of the lc13 tcr in complex with hla b*4405 bound to eeylkawtf a mimotope

• Total interactions analyzed: 45
• Total true interactions: 21
• Strongest Interaction:
  • Chains: F-H
  • Int. Res.: 92
  • Norm. En. per Res.: -5.0457
• 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	-67.0486	-101.4314	-390.01	-558.49	126	13	2	13352	3	48	43
A-C	-88.0575	-46.16	-332.59	-466.8075	93	26	5	11376	5	20	24
A-D	-21.4357	3.94	-116.429	-133.9246	63	6	1	4776	0	9	9
A-E	-16.6605	-30.0195	-109.474	-156.1541	51	7	1	4344	2	12	11
C-D	0.0	0.0	-46.8372	-46.8372	27	0	3	1896	0	1	3
C-E	-4.7865	0.0	-40.4814	-45.2679	16	2	1	1437	0	0	0
D-E	-105.2581	-23.5519	-583.31	-712.12	202	27	12	22483	7	39	31
D-F	-16.9528	16.9554	-40.8912	-40.8886	20	1	0	1469	1	12	13
D-I	0.0	2.0703	-6.2118	-4.1416	19	0	0	478	0	5	4
D-J	-26.8063	4.4033	-102.867	-125.27	51	7	0	3743	0	11	11
E-F	0.0	0.0	-30.1917	-30.1917	32	4	0	1689	0	15	14
E-G	0.0	0.0	-0.0015	-0.0015	2	0	0	1	0	2	2
E-I	0.0	0.0	-0.1686	-0.1686	4	0	0	62	0	0	0
E-J	-7.0666	-21.9203	-70.4633	-99.4502	39	0	0	2491	1	10	11
F-G	-41.7805	-92.7963	-380.694	-515.2708	122	11	2	13109	5	48	44
F-H	-91.5592	-39.2573	-333.387	-464.2034	92	20	4	11087	6	22	25
F-I	-23.1095	4.4895	-109.85	-128.47	61	3	1	4563	0	9	8
F-J	-24.5817	0.0	-108.307	-132.8887	53	11	1	4248	2	12	12
H-I	0.0	0.0	-44.737	-44.737	27	0	3	1818	0	1	3
H-J	0.0	0.0	-44.7021	-44.7021	17	0	1	1446	0	0	0
I-J	-99.8422	-54.168	-589.288	-743.2981	208	29	12	23181	8	43	28

Interface residues

• A-B: ALA117A, ALA11A, ALA125A, ALA211A, ALA236A, ALA246A, ARG111A, ARG12B, ARG14A, ARG17A, ARG202A, ARG21A, ARG234A, ARG239A, ARG35A, ARG3B, ARG48A, ARG6A, ARG97A, ARG97B, ASN21B, ASN24B, ASP102A, ASP114A, ASP119A, ASP122A, ASP238A, ASP29A, ASP30A, ASP34B, ASP37A, ASP53B, ASP59B, ASP96B, ASP98B, CYS25B, GLN115A, GLN242A, GLN2B, GLN8B, GLN96A, GLU229A, GLU232A, GLU46A, GLU50B, GLY120A, GLY207A, GLY237A, GLY26A, GLY29B, HIS13B, HIS188A, HIS191A, HIS192A, HIS31B, HIS51B, HIS93A, ILE124A, ILE1B, ILE23A, ILE35B, ILE7B, ILE94A, ILE95A, LEU206A, LEU230A, LEU32A, LEU54B, LEU64B, LEU65B, LYS121A, LYS186A, LYS243A, LYS58B, LYS6B, MET12A, MET98A, MET99B, PHE22A, PHE22B, PHE241A, PHE30B, PHE36A, PHE56B, PHE62B, PHE8A, PRO14B, PRO235A, PRO32B, SER11B, SER13A, SER28B, SER33B, SER52B, SER55B, SER57B, SER61B, SER92A, THR10A, THR190A, THR200A, THR233A, THR240A, THR24A, TRP204A, TRP244A, TRP60B, TRP95B, TYR10B, TYR113A, TYR116A, TYR118A, TYR123A, TYR26B, TYR27A, TYR63B, TYR66B, TYR67B, TYR7A, TYR99A, TYR9A, VAL231A, VAL25A, VAL27B, VAL34A, VAL9B
• A-C: ALA117A, ALA139A, ALA140A, ALA149A, ALA150A, ALA153A, ALA158A, ALA6C, ALA81A, ARG151A, ARG157A, ARG170A, ARG62A, ARG6A, ARG75A, ARG79A, ARG83A, ARG97A, ASN70A, ASN77A, ASP114A, ASP156A, CYS164A, GLN115A, GLN144A, GLN155A, GLN65A, GLN72A, GLN96A, GLU154A, GLU166A, GLU1C, GLU2C, GLU55A, GLU63A, GLU76A, GLY100A, GLY26A, ILE124A, ILE142A, ILE52A, ILE66A, ILE94A, ILE95A, LEU126A, LEU160A, LEU163A, LEU168A, LEU4C, LEU78A, LEU82A, LYS146A, LYS45A, LYS5C, LYS68A, MET5A, PHE22A, PHE33A, PHE36A, PHE8A, PHE9C, SER167A, SER67A, THR143A, THR24A, THR64A, THR69A, THR71A, THR73A, THR80A, THR8C, TRP133A, TRP147A, TRP51A, TRP7C, TYR113A, TYR116A, TYR118A, TYR123A, TYR159A, TYR171A, TYR3C, TYR59A, TYR74A, TYR7A, TYR84A, TYR85A, TYR99A, TYR9A, VAL152A, VAL25A, VAL28A, VAL34A
• A-D: ALA149A, ALA150A, ALA153A, ALA158A, ALA95D, ARG151A, ARG157A, ARG62A, ARG70D, ASN54D, ASN56D, ASN70A, ASP156A, ASP30D, ASP61A, CYS164A, GLN155A, GLN65A, GLN72A, GLU148A, GLU154A, GLU161A, GLU166A, GLU63A, GLU76A, GLY102D, GLY162A, GLY29D, GLY49D, GLY96D, GLY97D, HIS33D, HIS48D, ILE47D, ILE66A, ILE66D, LEU160A, LEU163A, LEU50D, LEU64D, LEU94D, LYS103D, LYS146A, LYS68A, SER28D, SER52D, SER67A, SER99D, THR30D, THR51D, THR64A, THR69A, THR73A, THR98D, TRP133A, TRP147A, TYR100D, TYR159A, TYR31D, TYR45D, TYR99A, VAL152A, VAL55D
• A-E: ALA149A, ALA150A, ALA53E, ALA99E, ARG145A, ARG151A, ARG69E, ARG75A, ARG79A, ARG83A, ASN51E, ASN70A, ASN77A, ASP56E, GLN50E, GLN54E, GLN72A, GLN98E, GLU105E, GLU148A, GLU19A, GLU52E, GLU71E, GLU76A, GLU89A, GLY28E, GLY72E, GLY97E, HIS29E, ILE142A, LEU55E, LEU78A, LEU96E, LYS146A, PHE33E, PHE49E, PRO20A, SER31E, SER95E, THR143A, THR69A, THR71A, THR73A, THR80A, TRP147A, TYR100E, TYR48E, TYR74A, TYR84A, VAL152A, VAL30E
• C-D: ALA6C, ALA95D, ASP30D, GLU2C, GLY102D, GLY29D, GLY49D, GLY96D, GLY97D, HIS33D, HIS48D, LEU4C, LEU50D, LEU94D, LYS103D, LYS5C, PRO93D, SER28D, SER99D, THR30D, THR8C, THR98D, TRP7C, TYR100D, TYR31D, TYR3C, TYR45D
• C-E: ALA6C, ALA99E, GLN50E, GLN98E, GLU105E, GLY97E, LEU4C, LEU96E, LYS5C, PHE9C, SER31E, THR8C, TRP7C, TYR100E, TYR48E, VAL30E
• D-E: ALA124D, ALA129E, ALA136E, ALA144E, ALA150E, ALA178D, ALA180D, ALA185E, ALA192E, ALA201E, ALA240E, ALA242E, ALA93E, ALA99E, ARG113E, ARG129D, ARG169D, ARG190E, ARG196E, ARG198E, ARG245E, ARG36D, ASN176D, ASN183D, ASP122D, ASP130D, ASP135D, ASP143D, ASP155D, ASP157D, ASP162D, ASP167D, ASP172D, ASP176E, ASP201D, ASP56E, CYS139D, CYS148E, CYS92E, GLN106E, GLN108D, GLN127D, GLN142E, GLN152D, GLN178E, GLN183E, GLN36E, GLN37D, GLN37E, GLN41D, GLN41E, GLN50E, GLN6E, GLN98E, GLU105E, GLU127E, GLU132E, GLU135E, GLU137E, GLU159E, GLU182E, GLU241E, GLU44D, GLU44E, GLY102D, GLY107D, GLY109D, GLY109E, GLY111E, GLY152E, GLY172E, GLY40E, GLY42D, GLY42E, GLY59E, GLY97E, HIS140E, HIS170E, HIS33D, HIS48D, ILE111D, ILE118D, ILE138E, ILE160D, ILE91D, LEU104D, LEU128D, LEU140D, LEU146E, LEU149E, LEU166D, LEU180E, LEU193E, LEU197E, LEU32E, LEU46E, LEU55E, LEU91E, LEU94D, LYS103D, LYS132D, LYS136D, LYS143E, LYS163D, LYS174D, LYS181E, LYS57E, MET168D, MET171D, PHE106D, PHE108E, PHE131E, PHE141D, PHE144D, PHE173D, PHE193D, PHE203D, PHE203E, PHE204D, PHE33E, PHE45E, PHE49E, PRO110E, PRO121D, PRO123D, PRO133E, PRO177E, PRO179E, PRO184E, PRO205D, PRO39D, PRO43D, PRO43E, PRO93D, SER131D, SER133D, SER134E, SER137D, SER139E, SER153D, SER156D, SER170D, SER171E, SER174E, SER175D, SER177D, SER182D, SER189E, SER194E, SER195E, SER200E, SER206D, SER239E, SER31E, SER40D, SER58E, SER94E, SER95E, SER99D, THR105D, THR141E, THR142D, THR145E, THR151E, THR161D, THR164D, THR175E, THR47E, TRP162E, TRP181D, TRP204E, TRP243E, TRP34E, TYR100D, TYR100E, TYR107E, TYR10E, TYR126D, TYR159D, TYR191E, TYR31D, TYR35D, TYR35E, TYR45D, TYR48E, TYR89D, VAL125D, VAL128E, VAL130E, VAL138D, VAL147E, VAL150D, VAL158D, VAL158E, VAL165D, VAL173E, VAL179D, VAL199E, VAL46D, VAL4E, VAL87D, VAL89E
• D-F: ARG44F, ARG62F, ASN183D, ASP135D, ASP157D, ASP186D, ASP61F, GLN65F, GLU58F, GLY56F, LYS136D, LYS184D, PHE187D, PRO57F, SER156D, SER182D, SER185D, TRP60F, TYR159D, TYR59F
• D-I: ALA95I, ASN195D, ASP155D, ASP157D, ASP186D, GLY107I, GLY96I, GLY97I, LYS103I, LYS154D, LYS184D, LYS2I, PHE106I, SER156D, SER99I, THR105I, THR26I, THR3I, THR98I
• D-J: ARG15J, ARG64J, ARG81J, ASN122J, ASN23D, ASN8D, ASP119J, ASP18J, ASP229J, ASP86J, GLN108D, GLN17J, GLN228J, GLN5D, GLN80J, GLN83J, GLN84J, GLU118J, GLU225J, GLU44J, GLU85J, GLY107D, GLY109D, GLY16J, HIS24D, ILE111D, LEU120J, LYS121J, LYS14J, LYS154D, LYS2D, LYS71D, PRO21D, PRO7D, SER156D, SER25D, SER58J, SER72D, SER9D, THR110D, THR117J, THR227J, THR26D, THR3D, THR4D, THR82J, TRP226J, TYR88D, TYR89D, VAL116J, VAL87D
• E-F: ALA185E, ALA40F, ARG17F, ARG190E, ARG230E, ARG44F, ARG75F, ASN122E, ASP119E, ASP229E, ASP39F, GLN183E, GLN228E, GLN65F, GLN72F, GLU182E, GLU19F, LEU120E, LEU186E, LYS121E, LYS68F, PHE124E, PRO184E, PRO233E, PRO43F, SER189E, SER42F, THR41F, THR64F, THR71F, TRP226E, VAL123E
• E-G: ASP229E, LYS48G
• E-I: ALA185E, LYS103I, PRO184E, TYR100I
• E-J: ALA185E, ALA38E, ARG113E, ARG15J, ARG64J, ARG81J, ASN187E, ASP188E, ASP18J, ASP56J, ASP63J, GLN183E, GLN41E, GLN54J, GLN80J, GLN83J, GLN84E, GLU44E, GLU85E, GLY16J, GLY40E, GLY42E, GLY59J, LEU186E, LEU39E, LEU46J, LEU55J, LEU60J, LYS181E, LYS57J, PHE45J, PHE66J, PRO184E, PRO61J, SER189E, SER58J, SER62J, THR47J, TYR48J
• F-G: ALA117F, ALA11F, ALA125F, ALA15G, ALA236F, ALA246F, ARG111F, ARG12G, ARG14F, ARG202F, ARG21F, ARG234F, ARG239F, ARG35F, ARG3G, ARG48F, ARG6F, ARG97F, ARG97G, ASN21G, ASN24G, ASP114F, ASP119F, ASP122F, ASP238F, ASP30F, ASP34G, ASP37F, ASP53G, ASP59G, ASP96G, ASP98G, CYS25G, GLN115F, GLN242F, GLN2G, GLN8G, GLN96F, GLU229F, GLU232F, GLU46F, GLY120F, GLY207F, GLY237F, GLY26F, GLY29G, HIS13G, HIS188F, HIS191F, HIS192F, HIS31G, HIS51G, HIS84G, HIS93F, ILE124F, ILE1G, ILE23F, ILE7G, ILE94F, ILE95F, LEU206F, LEU230F, LEU32F, LEU54G, LEU64G, LEU65G, LYS121F, LYS186F, LYS243F, LYS58G, LYS6G, MET12F, MET98F, MET99G, PHE22F, PHE22G, PHE241F, PHE30G, PHE36F, PHE56G, PHE62G, PHE8F, PRO14G, PRO193F, PRO235F, PRO32G, SER11G, SER28G, SER33G, SER52G, SER55G, SER57G, SER61G, SER92F, THR10F, THR190F, THR200F, THR233F, THR240F, THR24F, TRP204F, TRP244F, TRP60G, TRP95G, TYR10G, TYR113F, TYR116F, TYR118F, TYR123F, TYR26G, TYR27F, TYR63G, TYR66G, TYR67G, TYR7F, TYR99F, TYR9F, VAL231F, VAL25F, VAL27G, VAL34F, VAL9G
• F-H: ALA117F, ALA139F, ALA140F, ALA149F, ALA150F, ALA153F, ALA158F, ALA6H, ALA81F, ARG151F, ARG157F, ARG170F, ARG62F, ARG6F, ARG75F, ARG79F, ARG83F, ARG97F, ASN70F, ASN77F, ASP114F, ASP119F, ASP156F, CYS164F, GLN115F, GLN144F, GLN155F, GLN65F, GLN72F, GLN96F, GLU166F, GLU1H, GLU2H, GLU55F, GLU63F, GLU76F, GLY100F, GLY26F, ILE124F, ILE142F, ILE52F, ILE66F, ILE94F, ILE95F, LEU126F, LEU160F, LEU163F, LEU168F, LEU4H, LEU78F, LEU82F, LYS146F, LYS45F, LYS5H, LYS68F, MET5F, PHE22F, PHE33F, PHE36F, PHE8F, PHE9H, SER167F, SER67F, THR143F, THR24F, THR64F, THR69F, THR71F, THR73F, THR80F, THR8H, TRP133F, TRP147F, TRP51F, TRP7H, TYR113F, TYR116F, TYR118F, TYR123F, TYR159F, TYR171F, TYR3H, TYR59F, TYR74F, TYR7F, TYR84F, TYR85F, TYR99F, TYR9F, VAL152F, VAL28F, VAL34F
• F-I: ALA149F, ALA150F, ALA153F, ALA158F, ALA95I, ARG151F, ARG157F, ARG62F, ARG70I, ASN54I, ASN56I, ASN57I, ASN70F, ASP156F, ASP30I, ASP61F, CYS164F, GLN155F, GLN65F, GLN72F, GLU148F, GLU154F, GLU161F, GLU63F, GLU76F, GLY102I, GLY162F, GLY29I, GLY49I, GLY96I, GLY97I, HIS33I, HIS48I, ILE47I, ILE66F, ILE66I, LEU160F, LEU163F, LEU50I, LEU64I, LEU94I, LYS103I, LYS146F, PRO93I, SER28I, SER52I, SER99I, THR30I, THR51I, THR64F, THR69F, THR73F, THR98I, TRP147F, TYR100I, TYR159F, TYR31I, TYR45I, TYR99F, VAL152F, VAL55I
• F-J: ALA149F, ALA150F, ALA53J, ALA99J, ARG145F, ARG151F, ARG75F, ARG79F, ARG83F, ASN51J, ASN70F, ASN77F, ASP56J, GLN50J, GLN54J, GLN65F, GLN72F, GLN98J, GLU105J, GLU148F, GLU52J, GLU71J, GLU76F, GLU89F, GLY28J, GLY72J, GLY97J, HIS29J, ILE142F, LEU55J, LEU78F, LEU96J, LYS146F, LYS57J, PHE33J, PHE45J, PHE49J, PRO20F, PRO70J, SER31J, SER95J, THR143F, THR69F, THR71F, THR73F, THR80F, TRP147F, TYR100J, TYR48J, TYR74F, TYR84F, VAL152F, VAL30J
• H-I: ALA6H, ALA95I, ASP30I, GLU2H, GLY102I, GLY29I, GLY49I, GLY96I, GLY97I, HIS33I, HIS48I, LEU4H, LEU50I, LEU94I, LYS103I, LYS5H, PRO93I, SER28I, SER99I, THR30I, THR8H, THR98I, TRP7H, TYR100I, TYR31I, TYR3H, TYR45I
• H-J: ALA6H, ALA99J, GLN50J, GLN98J, GLU105J, GLY97J, LEU4H, LEU96J, LYS5H, PHE9H, SER31J, SER95J, THR8H, TRP7H, TYR100J, TYR48J, VAL30J
• I-J: ALA124I, ALA129J, ALA136J, ALA144J, ALA150J, ALA178I, ALA180I, ALA185J, ALA192J, ALA201J, ALA240J, ALA242J, ALA38J, ALA93J, ALA99J, ARG113J, ARG129I, ARG169I, ARG190J, ARG196J, ARG198J, ARG245J, ARG36I, ARG9J, ASN176I, ASN183I, ASN8I, ASP122I, ASP130I, ASP135I, ASP143I, ASP155I, ASP157I, ASP162I, ASP167I, ASP172I, ASP176J, ASP201I, ASP247J, ASP56J, CYS139I, CYS148J, CYS92J, GLN106J, GLN108I, GLN127I, GLN142J, GLN152I, GLN178J, GLN183J, GLN36J, GLN37I, GLN37J, GLN41I, GLN41J, GLN50J, GLN6J, GLN98J, GLU105J, GLU127J, GLU132J, GLU135J, GLU137J, GLU159J, GLU182J, GLU241J, GLU44I, GLU44J, GLY102I, GLY107I, GLY109I, GLY109J, GLY111J, GLY152J, GLY172J, GLY40J, GLY42I, GLY42J, GLY59J, GLY97J, HIS140J, HIS170J, HIS33I, HIS48I, ILE111I, ILE118I, ILE138J, ILE160I, ILE91I, LEU104I, LEU128I, LEU140I, LEU146J, LEU149J, LEU166I, LEU180J, LEU193J, LEU197J, LEU32J, LEU39J, LEU46J, LEU55J, LEU91J, LEU94I, LYS103I, LYS132I, LYS136I, LYS143J, LYS163I, LYS174I, LYS181J, LYS57J, MET168I, MET171I, PHE106I, PHE108J, PHE131J, PHE141I, PHE144I, PHE173I, PHE193I, PHE203I, PHE203J, PHE204I, PHE211J, PHE33J, PHE45J, PHE49J, PRO110J, PRO121I, PRO123I, PRO133J, PRO177J, PRO179J, PRO184J, PRO205I, PRO39I, PRO43I, PRO43J, PRO93I, SER131I, SER133I, SER134I, SER134J, SER137I, SER139J, SER153I, SER156I, SER170I, SER171J, SER174J, SER175I, SER177I, SER182I, SER189J, SER194J, SER195J, SER200J, SER206I, SER239J, SER31J, SER40I, SER58J, SER95J, SER99I, THR105I, THR113I, THR141J, THR142I, THR145J, THR151J, THR161I, THR164I, THR175J, THR47J, TRP162J, TRP181I, TRP204J, TRP243J, TRP34J, TYR100I, TYR100J, TYR107J, TYR10J, TYR126I, TYR159I, TYR191J, TYR31I, TYR35I, TYR35J, TYR45I, TYR48J, TYR89I, VAL125I, VAL128J, VAL130J, VAL138I, VAL147J, VAL150I, VAL158I, VAL165I, VAL173J, VAL179I, VAL199J, VAL46I, VAL4J, VAL87I, VAL89J