1LP9

xenoreactive complex ahiii 12.2 tcr bound to p1049/hla-a2.1

• Total interactions analyzed: 45
• Total true interactions: 19
• Strongest Interaction:
  • Chains: H-I
  • Int. Res.: 126
  • Norm. En. per Res.: -4.093
• 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	-53.0856	-65.2348	-404.656	-522.9763	128	12	2	13789	4	46	42
A-C	-60.0334	0.0	-287.336	-347.3694	85	12	5	10500	0	0	0
A-E	-16.1552	6.3449	-128.186	-137.9963	59	2	2	4594	0	12	12
A-F	-12.6522	-17.4546	-72.2654	-102.3722	45	2	2	3046	1	23	14
A-H	-11.0616	-14.774	-60.5422	-86.3778	51	15	0	3616	1	27	20
B-H	-11.8581	0.0	-0.3365	-12.1945	12	2	0	255	0	5	5
C-E	-15.7194	0.0	-59.4118	-75.1312	19	1	1	1780	0	0	0
C-F	0.0	0.0	-43.9585	-43.9585	19	1	0	1526	0	0	0
E-F	-105.9393	-36.4195	-603.669	-746.0278	214	30	18	24045	6	41	33
E-L	0.0	0.0	-0.2759	-0.2759	5	0	0	79	0	0	1
F-L	0.0	-2.6091	-7.2265	-9.8356	20	17	1	1329	0	6	6
F-M	-7.649	-6.6723	-26.0116	-40.3329	26	7	0	1302	0	10	9
H-I	-58.2778	-69.6674	-387.769	-515.7142	126	10	2	13467	3	45	40
H-J	-56.6332	0.0	-284.439	-341.0722	85	13	5	10579	0	0	0
H-L	-11.788	12.8613	-133.554	-132.4806	58	3	2	4625	2	11	11
H-M	-9.7559	-13.2048	-71.4384	-94.3992	43	2	2	2988	1	24	14
J-L	-15.0291	0.0	-62.1081	-77.1372	19	1	1	1816	0	0	0
J-M	0.0	0.0	-42.93	-42.93	18	1	0	1519	0	0	0
L-M	-104.957	-34.3348	-626.36	-765.6517	204	28	17	23686	7	42	35

Interface residues

• A-B: ALA117A, ALA125A, ALA236A, ALA246A, ALA24A, ARG111A, ARG12B, ARG14A, ARG202A, ARG21A, ARG234A, ARG35A, ARG3B, ARG48A, ARG6A, ARG97A, ARG97B, ASN21B, ASN24B, ASP102A, ASP119A, ASP122A, ASP238A, ASP29A, ASP30A, ASP34B, ASP37A, ASP53B, ASP59B, ASP96B, ASP98B, CYS25B, GLN115A, GLN242A, GLN2B, GLN32A, GLN87A, GLN8B, GLN96A, GLU232A, GLU46A, GLU50B, GLY112A, GLY120A, GLY237A, GLY239A, GLY26A, GLY29B, GLY91A, HIS114A, HIS13B, HIS188A, HIS191A, HIS192A, HIS31B, HIS51B, HIS93A, ILE124A, ILE1B, ILE23A, ILE7B, LEU206A, LEU230A, LEU54B, LEU64B, LEU65B, LYS121A, LYS186A, LYS243A, LYS58B, LYS6B, MET0B, MET189A, MET98A, MET99B, PHE22A, PHE22B, PHE241A, PHE30B, PHE36A, PHE56B, PHE62B, PHE8A, PHE9A, PRO14B, PRO235A, PRO32B, PRO47A, SER11A, SER11B, SER207A, SER28B, SER33B, SER52B, SER55B, SER57B, SER61B, SER92A, THR10A, THR190A, THR200A, THR233A, THR240A, THR94A, TRP204A, TRP244A, TRP60B, TRP95B, TYR10B, TYR113A, TYR116A, TYR118A, TYR123A, TYR26B, TYR27A, TYR63B, TYR66B, TYR67B, TYR7A, TYR99A, VAL12A, VAL231A, VAL25A, VAL27B, VAL34A, VAL85B, VAL95A, VAL9B
• A-C: ALA117A, ALA139A, ALA140A, ALA150A, ALA153A, ALA158A, ALA1C, ALA24A, ALA69A, ARG157A, ARG170A, ARG65A, ARG6A, ARG97A, ASP77A, CYS164A, GLN115A, GLN155A, GLN72A, GLN96A, GLU154A, GLU166A, GLU55A, GLU63A, GLY100A, GLY26A, GLY4C, GLY62A, HIS114A, HIS151A, HIS70A, HIS74A, ILE124A, ILE52A, LEU156A, LEU160A, LEU168A, LEU2C, LEU78A, LEU81A, LEU9C, LYS144A, LYS146A, LYS66A, LYS68A, MET45A, MET5A, PHE22A, PHE33A, PHE36A, PHE5C, PHE6C, PHE8A, PHE9A, PRO7C, SER71A, THR142A, THR143A, THR163A, THR64A, THR73A, THR80A, TRP133A, TRP147A, TRP167A, TRP3C, TRP51A, TYR116A, TYR118A, TYR123A, TYR159A, TYR171A, TYR59A, TYR7A, TYR84A, TYR85A, TYR99A, VAL152A, VAL25A, VAL28A, VAL34A, VAL67A, VAL76A, VAL8C, VAL95A
• A-E: ALA149A, ALA150A, ALA153A, ALA158A, ALA69A, ALA97E, ARG131A, ARG157A, ARG169A, ARG65A, ASN53E, ASP52E, ASP61A, CYS164A, GLN155A, GLN72A, GLU148A, GLU154A, GLU161A, GLU166A, GLU63A, GLY162A, GLY62A, HIS151A, HIS70A, LEU156A, LEU160A, LEU66E, LYS103E, LYS48E, LYS54E, LYS66A, LYS68A, LYS68E, PHE101E, PHE31E, PHE33E, PHE50E, PHE93E, PRO30E, PRO56E, SER100E, SER102E, SER29E, SER49E, SER98E, SER99E, THR163A, THR27E, THR51E, THR64A, TRP167A, TYR159A, TYR28E, TYR59A, TYR99A, VAL152A, VAL165A, VAL67A
• A-F: ALA149A, ALA150A, ALA52F, ALA69A, ARG44A, ARG65A, ARG75A, ASN28F, ASP30F, ASP53F, ASP61A, ASP96F, GLN155A, GLN72A, GLN72F, GLU148A, GLU56F, GLY58F, GLY62A, HIS145A, HIS151A, HIS70A, LYS144A, LYS146A, LYS57F, LYS66A, LYS68A, SER54F, SER71A, SER99F, THR143A, THR55F, THR64A, THR73A, TRP147A, TRP97F, TYR100F, TYR31F, TYR48F, TYR50F, VAL152A, VAL51F, VAL67A, VAL76A, VAL98F
• A-H: ALA125H, ALA135H, ALA136H, ALA139H, ALA149H, ALA40A, ALA41A, ALA49A, ARG131H, ARG35A, ARG44A, ARG48A, ASN174A, ASN86H, ASP129H, ASP137H, ASP37A, ASP61A, GLN141H, GLN43A, GLN54A, GLU128H, GLU148H, GLU177A, GLU46A, GLU53A, GLU55A, GLU58A, GLY56A, HIS145H, ILE52A, LYS127H, LYS144H, LYS146H, MET138H, MET45A, PHE36A, PRO47A, PRO50A, PRO57A, SER132H, SER42A, THR134H, THR142H, THR64A, TRP133H, TRP147H, TRP51A, TRP60A, TYR59A, TYR84H
• B-H: ASN17B, ASP227H, GLN226H, GLU16B, GLU50B, GLU69B, LYS121H, LYS19B, LYS48B, PHE22B, THR225H, THR228H
• C-E: ALA1C, ALA97E, GLY4C, LEU2C, LEU96E, LYS103E, PHE101E, PHE31E, PHE50E, PHE5C, PHE6C, PHE93E, PRO7C, SER100E, SER102E, SER98E, SER99E, TRP3C, TYR28E
• C-F: ASP30F, ASP96F, GLU105F, GLY4C, LEU9C, PHE5C, PHE6C, PRO7C, SER95F, SER99F, TRP3C, TRP97F, TYR100F, TYR31F, TYR33F, TYR48F, TYR50F, VAL8C, VAL98F
• E-F: ALA124E, ALA135F, ALA138F, ALA143F, ALA149F, ALA172E, ALA180E, ALA182E, ALA191F, ALA200F, ALA239F, ALA241F, ALA42E, ALA91E, ALA93F, ALA97E, ARG113F, ARG134E, ARG150F, ARG195F, ARG197F, ARG211F, ARG244F, ARG36F, ARG44F, ARG9F, ASN120E, ASN139F, ASN178E, ASN185E, ASN40E, ASP132E, ASP137E, ASP145E, ASP164E, ASP169E, ASP174E, ASP175F, ASP30F, ASP38F, ASP59F, ASP96F, CYS141E, CYS147F, CYS212F, CYS92F, GLN106F, GLN108E, GLN127E, GLN141F, GLN177F, GLN37E, GLN37F, GLN5E, GLN6F, GLU105F, GLU122E, GLU131F, GLU136F, GLU158F, GLU181F, GLU240F, GLU41E, GLU56F, GLU7E, GLY107E, GLY109E, GLY109F, GLY111F, GLY151F, GLY159E, GLY171F, GLY179E, GLY40F, GLY42F, GLY58F, GLY8E, HIS169F, HIS209F, HIS38E, HIS41F, ILE137F, ILE162E, ILE181E, ILE60F, LEU104E, LEU112E, LEU128E, LEU129F, LEU140E, LEU142E, LEU145F, LEU148F, LEU159F, LEU168E, LEU192F, LEU196F, LEU32E, LEU39E, LEU43F, LEU45E, LEU45F, LEU46E, LEU47E, LEU87E, LEU92E, LEU96E, LEU9E, LYS103E, LYS126F, LYS129E, LYS134F, LYS140F, LYS142F, LYS165E, LYS171E, LYS176E, LYS180F, LYS44E, LYS48E, LYS57F, MET170E, MET173E, MET32F, PHE101E, PHE106E, PHE108F, PHE130F, PHE143E, PHE146E, PHE161E, PHE202F, PHE210F, PHE31E, PHE33E, PHE50E, PHE91F, PHE93E, PRO110F, PRO121E, PRO123E, PRO132F, PRO133E, PRO176F, PRO43E, SER100E, SER102E, SER111E, SER128F, SER133F, SER135E, SER138E, SER158E, SER170F, SER173F, SER175E, SER177E, SER182F, SER184E, SER189F, SER193F, SER194F, SER199F, SER238F, SER49E, SER49F, SER54F, SER94F, SER95F, SER99F, THR110E, THR139E, THR144E, THR144F, THR155E, THR160E, THR163E, THR166E, THR174F, THR39F, THR6E, TRP161F, TRP183E, TRP203F, TRP242F, TRP97F, TYR100F, TYR107F, TYR126E, TYR179F, TYR190F, TYR31F, TYR33F, TYR35E, TYR35F, TYR48F, TYR50F, TYR88E, TYR89E, VAL105E, VAL10E, VAL125E, VAL127F, VAL146F, VAL157F, VAL167E, VAL168F, VAL172F, VAL198F, VAL36E, VAL4F, VAL51F, VAL89F, VAL98F
• E-L: ASN185E, GLY159E, MET173L, PHE161E, SER158E
• F-L: ALA172L, ARG150F, ASN121F, ASN186F, ASP169L, ASP174L, ASP62F, GLU117F, GLU181F, HIS58L, LEU84F, LYS171L, LYS176L, LYS180F, MET170L, MET173L, SER175L, SER182F, SER189F, TYR187F
• F-M: ARG120F, ARG207M, ASN121F, ASN164M, ASN186F, ASP118F, GLU117F, GLU167M, GLU1M, GLU227F, GLY165M, GLY171M, GLY228F, HIS169M, LEU81F, LYS166M, PRO226F, PRO230F, SER170M, SER229F, TRP161M, TRP162M, TRP225F, TYR187F, VAL163M, VAL168M
• H-I: ALA117H, ALA125H, ALA236H, ALA246H, ALA24H, ARG111H, ARG12I, ARG14H, ARG202H, ARG21H, ARG234H, ARG35H, ARG3I, ARG48H, ARG6H, ARG97H, ARG97I, ASN21I, ASN24I, ASP102H, ASP119H, ASP122H, ASP238H, ASP30H, ASP34I, ASP37H, ASP53I, ASP59I, ASP96I, ASP98I, CYS203H, CYS25I, GLN115H, GLN242H, GLN2I, GLN32H, GLN87H, GLN8I, GLN96H, GLU232H, GLU46H, GLU50I, GLY120H, GLY237H, GLY239H, GLY26H, GLY29I, GLY91H, HIS114H, HIS13I, HIS188H, HIS191H, HIS192H, HIS31I, HIS51I, HIS93H, ILE124H, ILE1I, ILE23H, ILE7I, LEU206H, LEU230H, LEU54I, LEU64I, LEU65I, LYS121H, LYS186H, LYS243H, LYS58I, LYS6I, MET0I, MET189H, MET98H, MET99I, PHE22H, PHE22I, PHE241H, PHE30I, PHE36H, PHE56I, PHE62I, PHE8H, PHE9H, PRO14I, PRO235H, PRO32I, SER11H, SER11I, SER207H, SER28I, SER33I, SER52I, SER55I, SER57I, SER61I, SER92H, THR10H, THR190H, THR200H, THR233H, THR240H, THR94H, TRP204H, TRP244H, TRP60I, TRP95I, TYR10I, TYR113H, TYR116H, TYR118H, TYR123H, TYR26I, TYR27H, TYR63I, TYR66I, TYR67I, TYR7H, TYR99H, VAL12H, VAL231H, VAL25H, VAL27I, VAL34H, VAL85I, VAL95H, VAL9I
• H-J: ALA117H, ALA139H, ALA140H, ALA150H, ALA153H, ALA158H, ALA1J, ALA24H, ALA69H, ARG157H, ARG170H, ARG65H, ARG6H, ARG97H, ASP77H, CYS164H, GLN115H, GLN155H, GLN72H, GLN96H, GLU154H, GLU166H, GLU55H, GLU63H, GLY100H, GLY26H, GLY4J, GLY62H, HIS114H, HIS151H, HIS70H, HIS74H, ILE124H, ILE52H, LEU156H, LEU160H, LEU168H, LEU2J, LEU78H, LEU81H, LEU9J, LYS144H, LYS146H, LYS66H, LYS68H, MET45H, MET5H, PHE22H, PHE33H, PHE36H, PHE5J, PHE6J, PHE8H, PHE9H, PRO7J, SER71H, THR142H, THR143H, THR163H, THR64H, THR73H, THR80H, TRP133H, TRP147H, TRP167H, TRP3J, TRP51H, TYR116H, TYR118H, TYR123H, TYR159H, TYR171H, TYR59H, TYR7H, TYR84H, TYR85H, TYR99H, VAL152H, VAL25H, VAL28H, VAL34H, VAL67H, VAL76H, VAL8J, VAL95H
• H-L: ALA149H, ALA150H, ALA153H, ALA158H, ALA69H, ALA97L, ARG131H, ARG157H, ARG169H, ARG170H, ARG65H, ASN53L, ASP52L, ASP61H, CYS164H, GLN155H, GLN72H, GLU154H, GLU161H, GLU166H, GLU57L, GLU58H, GLU63H, GLY162H, GLY62H, HIS151H, HIS70H, LEU156H, LEU160H, LEU66L, LYS103L, LYS48L, LYS66H, LYS68H, LYS68L, PHE101L, PHE31L, PHE33L, PHE50L, PHE93L, PRO30L, SER100L, SER102L, SER29L, SER49L, SER98L, SER99L, THR163H, THR27L, THR51L, THR64H, TRP167H, TYR159H, TYR28L, TYR99H, VAL152H, VAL165H, VAL67H
• H-M: ALA149H, ALA150H, ALA52M, ALA69H, ARG44H, ARG65H, ARG75H, ASP30M, ASP61H, ASP96M, GLN155H, GLN72H, GLN72M, GLU148H, GLU56M, GLY58M, GLY62H, HIS145H, HIS151H, HIS70H, LYS144H, LYS146H, LYS57M, LYS66H, LYS68H, SER54M, SER71H, SER99M, THR143H, THR55M, THR64H, THR73H, TRP147H, TRP97M, TYR100M, TYR31M, TYR48M, TYR50M, VAL152H, VAL51M, VAL67H, VAL76H, VAL98M
• J-L: ALA1J, ALA97L, GLY4J, LEU2J, LEU96L, LYS103L, PHE101L, PHE31L, PHE50L, PHE5J, PHE6J, PHE93L, PRO7J, SER100L, SER102L, SER98L, SER99L, TRP3J, TYR28L
• J-M: ASP30M, ASP96M, GLU105M, GLY4J, LEU9J, PHE5J, PHE6J, PRO7J, SER99M, TRP3J, TRP97M, TYR100M, TYR31M, TYR33M, TYR48M, TYR50M, VAL8J, VAL98M
• L-M: ALA124L, ALA135M, ALA138M, ALA143M, ALA149M, ALA172L, ALA180L, ALA182L, ALA191M, ALA200M, ALA239M, ALA241M, ALA42L, ALA91L, ALA93M, ALA97L, ARG134L, ARG150M, ARG195M, ARG197M, ARG244M, ARG36M, ARG44M, ARG9M, ASN120L, ASN139M, ASN178L, ASN185L, ASN40L, ASP132L, ASP137L, ASP145L, ASP164L, ASP169L, ASP174L, ASP175M, ASP38M, ASP59M, ASP96M, CYS141L, CYS147M, CYS92M, GLN106M, GLN108L, GLN127L, GLN141M, GLN177M, GLN37L, GLN37M, GLN5L, GLN6M, GLU105M, GLU122L, GLU131M, GLU136M, GLU158M, GLU181M, GLU240M, GLU41L, GLU56M, GLU7L, GLY107L, GLY109L, GLY109M, GLY111M, GLY151M, GLY159L, GLY171M, GLY179L, GLY40M, GLY42M, GLY58M, GLY8L, HIS169M, HIS38L, HIS41M, ILE137M, ILE162L, ILE181L, ILE60M, LEU104L, LEU112L, LEU128L, LEU129M, LEU140L, LEU142L, LEU145M, LEU148M, LEU159M, LEU168L, LEU192M, LEU196M, LEU32L, LEU39L, LEU43M, LEU45L, LEU45M, LEU46L, LEU47L, LEU87L, LEU92L, LEU96L, LEU9L, LYS103L, LYS129L, LYS134M, LYS140M, LYS142M, LYS154L, LYS165L, LYS171L, LYS176L, LYS180M, LYS44L, LYS48L, LYS57M, MET170L, MET173L, MET32M, PHE101L, PHE106L, PHE108M, PHE130M, PHE143L, PHE146L, PHE161L, PHE202M, PHE31L, PHE33L, PHE50L, PHE91M, PHE93L, PRO110M, PRO121L, PRO123L, PRO132M, PRO133L, PRO176M, PRO43L, SER100L, SER102L, SER111L, SER128M, SER133M, SER135L, SER138L, SER170M, SER173M, SER175L, SER177L, SER182M, SER184L, SER189M, SER193M, SER194M, SER199M, SER238M, SER49L, SER49M, SER94M, SER95M, SER99M, THR110L, THR139L, THR144L, THR144M, THR155L, THR160L, THR163L, THR166L, THR174M, THR39M, THR6L, TRP183L, TRP203M, TRP242M, TRP97M, TYR100M, TYR107M, TYR126L, TYR179M, TYR190M, TYR31M, TYR33M, TYR35L, TYR35M, TYR48M, TYR50M, TYR88L, TYR89L, VAL105L, VAL10L, VAL125L, VAL127M, VAL146M, VAL157M, VAL167L, VAL172M, VAL198M, VAL36L, VAL4M, VAL51M, VAL89M, VAL98M