3GSN

crystal structure of the public ra14 tcr in complex with the hcmv dominant nlv/hla-a2 epitope

• Total interactions analyzed: 10
• Total true interactions: 7
• Strongest Interaction:
  • Chains: H-P
  • Int. Res.: 80
  • Norm. En. per Res.: -3.399
• Hub Node: H(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
H-P	-15.6767	0.0	-256.245	-271.9217	80	24	7	10268	0	0	0
H-L	-62.1552	-75.4109	-249.813	-387.3792	129	29	2	12885	2	42	41
H-A	-6.1255	0.0	-60.4404	-66.5659	56	6	1	2937	0	5	5
H-B	-14.8789	-1.8976	-61.1787	-77.9552	49	13	3	3450	1	12	4
P-A	0.0	0.0	-56.2057	-56.2057	22	3	0	1857	0	0	0
P-B	-9.9366	0.0	-41.6014	-51.538	19	2	1	1326	0	0	0
A-B	-50.062	-35.726	-485.733	-571.521	214	28	13	20721	1	39	27

Interface residues

• H-P: ALA117H, ALA139H, ALA140H, ALA150H, ALA158H, ALA24H, ALA69H, ALA7P, ARG170H, ARG65H, ARG6H, ARG75H, ARG82H, ARG97H, ASN1P, ASP77H, CYS164H, GLN155H, GLN72H, GLU166H, GLU63H, GLY100H, GLY26H, GLY62H, GLY79H, HIS114H, HIS70H, HIS74H, ILE124H, ILE52H, LEU156H, LEU160H, LEU168H, LEU2P, LEU78H, LEU81H, LYS144H, LYS146H, LYS66H, LYS68H, MET45H, MET5H, MET5P, PHE22H, PHE33H, PHE36H, PHE8H, PHE9H, PRO4P, SER71H, THR142H, THR143H, THR163H, THR64H, THR73H, THR80H, THR8P, TRP133H, TRP147H, TRP167H, TYR116H, TYR118H, TYR123H, TYR159H, TYR171H, TYR59H, TYR7H, TYR84H, TYR85H, TYR99H, VAL152H, VAL165H, VAL25H, VAL34H, VAL3P, VAL67H, VAL6P, VAL76H, VAL95H, VAL9P
• H-L: ALA117H, ALA125H, ALA15L, ALA236H, ALA246H, ALA24H, ALA40H, ARG12L, ARG14H, ARG17H, ARG202H, ARG21H, ARG234H, ARG35H, ARG3L, ARG48H, ARG6H, ARG97H, ARG97L, ASN21L, ASN24L, ASP119H, ASP122H, ASP238H, ASP30H, ASP34L, ASP37H, ASP53L, ASP59L, ASP96L, ASP98L, CYS25L, GLN115H, GLN242H, GLN2L, GLN32H, GLN87H, GLN8L, GLN96H, GLU229H, GLU232H, GLU46H, GLY120H, GLY237H, GLY239H, GLY26H, GLY29L, GLY91H, HIS114H, HIS13L, HIS188H, HIS191H, HIS192H, HIS31L, HIS51L, HIS74H, HIS93H, ILE124H, ILE1L, ILE23H, ILE35L, ILE7L, LEU201H, LEU206H, LEU230H, LEU23L, LEU54L, LEU64L, LEU65L, LYS121H, LYS186H, LYS243H, LYS58L, LYS6L, MET0L, MET189H, MET98H, MET99L, PHE22H, PHE22L, PHE241H, PHE30L, PHE36H, PHE56L, PHE62L, PHE8H, PHE9H, PRO14L, PRO235H, PRO32L, SER11H, SER11L, SER13H, SER207H, SER28L, SER33L, SER52L, SER55L, SER57L, SER61L, SER92H, THR10H, THR190H, THR200H, THR233H, THR240H, THR94H, TRP204H, TRP244H, TRP60L, TRP95L, TYR10L, TYR116H, TYR118H, TYR123H, TYR26L, TYR27H, TYR63L, TYR66L, TYR67L, TYR7H, TYR99H, VAL12H, VAL231H, VAL25H, VAL27L, VAL34H, VAL95H, VAL9L
• H-A: ALA150H, ALA153H, ALA158H, ALA32A, ALA69H, ARG157H, ARG65H, ARG75H, ARG92A, ASN29A, ASN53A, ASN93A, ASN96A, ASP55A, ASP61H, GLN155H, GLN72H, GLN97A, GLU154H, GLU166H, GLU58H, GLU63H, GLY162H, GLY62H, GLY95A, HIS151H, HIS70H, HIS74H, LEU156H, LEU2A, LEU33A, LEU52A, LYS57A, LYS66H, LYS68H, LYS69A, MET50A, PHE30A, SER27A, SER28A, SER71H, THR163H, THR51A, THR64H, THR68A, THR73H, THR94A, TRP167H, TYR159H, TYR31A, TYR59H, TYR99A, VAL152H, VAL49A, VAL67H, VAL76H
• H-B: ALA149H, ALA150H, ALA52B, ALA69H, ARG65H, ARG68B, ARG75H, ARG97H, ASN28B, ASP56B, ASP77H, GLN155H, GLN57B, GLN72H, GLU148H, GLU154H, GLU19H, GLU30B, GLY51B, GLY53B, GLY79H, GLY98B, GLY99B, HIS145H, HIS151H, HIS70H, HIS74H, ILE100B, ILE54B, LEU78H, LYS146H, LYS68H, PRO20H, PRO95B, SER49B, SER71H, THR55B, THR73H, THR80H, THR97B, TRP147H, TYR101B, TYR31B, TYR48B, TYR84H, VAL152H, VAL50B, VAL76H, VAL96B
• P-A: ALA32A, ALA7P, ARG92A, ASN1P, ASN29A, ASN93A, ASN96A, GLN97A, GLY95A, HIS34A, LEU2P, MET5P, PHE30A, PHE98A, PRO4P, SER28A, THR51A, THR8P, THR94A, TYR31A, VAL3P, VAL6P
• P-B: ALA7P, GLU30B, GLY51B, GLY98B, GLY99B, ILE100B, ILE54B, MET5P, PRO4P, PRO95B, THR8P, THR97B, TYR101B, TYR103B, TYR31B, VAL50B, VAL6P, VAL96B, VAL9P
• A-B: ALA118A, ALA126B, ALA133B, ALA141B, ALA147B, ALA152A, ALA172A, ALA174A, ALA198B, ALA237B, ALA239B, ALA32A, ALA41A, ALA46A, ALA91A, ALA92B, ARG110B, ARG123A, ARG163A, ARG187B, ARG193B, ARG195B, ARG242B, ARG36B, ARG44B, ARG92A, ASN114A, ASN170A, ASN177A, ASN93A, ASN96A, ASP116A, ASP124A, ASP129A, ASP137A, ASP149A, ASP151A, ASP156A, ASP161A, ASP166A, ASP173B, ASP195A, ASP244B, ASP38B, ASP56B, CYS133A, CYS145B, CYS189B, CYS90A, CYS91B, GLN113A, GLN121A, GLN139B, GLN146A, GLN175B, GLN180B, GLN37B, GLN57B, GLN6B, GLN97A, GLN9A, GLU124B, GLU129B, GLU132B, GLU134B, GLU179B, GLU238B, GLU39A, GLU45A, GLU59B, GLY101A, GLY102B, GLY103A, GLY106B, GLY108B, GLY149B, GLY169B, GLY40B, GLY42B, GLY58B, GLY95A, GLY98B, GLY99B, HIS137B, HIS167B, HIS34A, HIS47B, ILE100B, ILE112A, ILE135B, ILE154A, ILE46B, ILE54B, LEU122A, LEU134A, LEU143B, LEU146B, LEU160A, LEU177B, LEU190B, LEU194B, LEU2A, LEU33A, LEU43B, LEU45B, LEU47A, LEU52A, LEU89A, LYS126A, LYS130A, LYS140B, LYS157A, LYS168A, LYS178B, LYS42A, LYS57A, MET162A, MET165A, MET41B, MET50A, PHE100A, PHE105B, PHE10B, PHE128B, PHE135A, PHE150B, PHE167A, PHE197A, PHE198A, PHE48A, PHE90B, PHE98A, PRO115A, PRO117A, PRO130B, PRO174B, PRO176B, PRO181B, PRO199A, PRO39B, PRO44A, PRO95B, SER107B, SER125A, SER127A, SER128A, SER131A, SER131B, SER136B, SER145A, SER150A, SER164A, SER168B, SER169A, SER171A, SER171B, SER176A, SER186B, SER191B, SER192B, SER197B, SER200A, SER33B, SER43A, SER49B, SER93B, SER94B, THR102A, THR104B, THR107A, THR136A, THR138B, THR142B, THR148B, THR155A, THR158A, THR172B, THR199B, THR40A, THR51A, THR87A, THR94A, THR97B, TRP175A, TRP201B, TRP240B, TRP35A, TRP38A, TYR101B, TYR103B, TYR120A, TYR153A, TYR188B, TYR31A, TYR31B, TYR35B, TYR36A, TYR48B, TYR99A, VAL119A, VAL125B, VAL127B, VAL132A, VAL144B, VAL159A, VAL170B, VAL173A, VAL196B, VAL49A, VAL4B, VAL50B, VAL60B, VAL88B, VAL96B