2C7U

conflicting selective forces affect cd8 t-cell receptor contact sites in an hla-a2 immunodominant hiv epitope.

• Total interactions analyzed: 15
• Total true interactions: 7
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 127
  • Norm. En. per Res.: -4.1328
• 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	-65.7823	-100.9875	-358.097	-524.8667	127	7	2	12741	6	44	41
A-C	-19.5585	0.0	-246.601	-266.1595	87	6	8	9054	0	0	0
A-D	-9.9095	6.9867	-2.2195	-5.1423	18	1	0	282	1	17	10
A-F	0.0	0.0	-0.024	-0.024	4	0	0	14	0	0	0
B-D	-19.0941	-45.1656	-42.9623	-107.222	26	2	0	1981	2	12	11
D-E	-42.9329	-108.9681	-353.159	-505.06	128	8	2	12643	5	46	38
D-F	-30.0464	0.0	-249.801	-279.8474	84	10	8	9155	0	0	0

Interface residues

• A-B: ALA117A, ALA125A, ALA236A, ALA246A, ALA24A, ALA40A, ARG111A, ARG12B, ARG17A, ARG202A, ARG21A, ARG234A, ARG35A, ARG3B, ARG48A, ARG6A, ARG97A, ARG97B, ASN21B, ASN24B, ASP119A, ASP122A, ASP238A, ASP30A, ASP34B, ASP37A, ASP53B, ASP59B, ASP96B, ASP98B, CYS25B, GLN115A, GLN242A, GLN2B, GLN32A, GLN87A, GLN8B, GLN96A, GLU229A, GLU232A, GLU46A, GLU50B, GLY120A, GLY237A, GLY239A, GLY26A, GLY29B, GLY91A, HIS114A, HIS13B, HIS188A, HIS191A, HIS192A, HIS31B, HIS51B, HIS74A, HIS93A, ILE124A, ILE1B, ILE23A, ILE7B, LEU201A, 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, 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, VAL95A, VAL9B
• A-C: ALA117A, ALA139A, ALA140A, ALA150A, ALA153A, ALA158A, ALA24A, ALA69A, ALA7C, ARG157A, ARG170A, ARG35A, ARG65A, ARG6A, ARG75A, ARG82A, ARG97A, ASN4C, ASP77A, CYS164A, GLN155A, GLN72A, GLU154A, GLU166A, GLU63A, GLY100A, GLY26A, GLY62A, GLY79A, GLY83A, HIS114A, HIS151A, HIS70A, HIS74A, ILE124A, ILE52A, ILE6C, LEU156A, LEU160A, LEU168A, LEU2C, LEU78A, LEU81A, LEU9C, LYS144A, LYS146A, LYS66A, LYS68A, MET45A, MET5A, PHE22A, PHE33A, PHE36A, PHE3C, PHE8A, PHE9A, SER1C, SER71A, THR142A, THR143A, THR163A, THR5C, THR64A, THR73A, THR80A, TRP133A, TRP147A, TRP167A, TRP51A, TYR116A, TYR118A, TYR123A, TYR159A, TYR171A, TYR59A, TYR7A, TYR84A, TYR85A, TYR99A, VAL152A, VAL25A, VAL28A, VAL34A, VAL67A, VAL76A, VAL8C, VAL95A
• A-D: ALA69D, ARG65D, ARG75D, ASP238A, ASP61D, GLN43D, GLN54A, GLN72D, GLU177A, GLU58D, LYS68D, PRO50A, PRO57D, SER207A, THR240A, THR64D, THR73D, VAL76D
• A-F: GLN54A, GLU53A, THR5F, VAL8F
• B-D: ARG12B, ARG170D, ARG65D, ASN21B, ASP61D, GLN54D, GLU16B, GLU53D, GLU55D, GLU58D, GLU69B, GLY18B, GLY56D, GLY62D, HIS13B, ILE52D, LYS19B, PHE22B, PHE70B, PRO14B, PRO57D, SER20B, THR71B, TRP167D, TRP60D, TYR59D
• D-E: ALA117D, ALA125D, ALA236D, ALA246D, ALA24D, ALA40D, ARG111D, ARG12E, ARG14D, ARG17D, ARG202D, ARG21D, ARG234D, ARG35D, ARG3E, ARG48D, ARG6D, ARG97D, ARG97E, ASN21E, ASN24E, ASP119D, ASP122D, ASP238D, ASP30D, ASP34E, ASP37D, ASP53E, ASP59E, ASP96E, ASP98E, CYS203D, CYS25E, GLN115D, GLN242D, GLN2E, GLN32D, GLN87D, GLN8E, GLN96D, GLU229D, GLU232D, GLU46D, GLU50E, GLY120D, GLY237D, GLY239D, GLY26D, GLY29E, GLY91D, HIS114D, HIS13E, HIS188D, HIS191D, HIS192D, HIS31E, HIS51E, HIS74D, HIS93D, ILE124D, ILE1E, ILE23D, ILE7E, LEU206D, LEU230D, LEU54E, LEU64E, LEU65E, LYS121D, LYS243D, LYS58E, LYS6E, MET0E, MET189D, MET98D, MET99E, PHE22D, PHE22E, PHE241D, PHE30E, PHE36D, PHE56E, PHE62E, PHE8D, PHE9D, PRO14E, PRO235D, PRO32E, SER11D, SER11E, SER207D, SER28E, SER33E, SER52E, SER55E, SER57E, SER61E, SER88D, SER92D, THR10D, THR190D, THR200D, THR233D, THR240D, THR94D, TRP204D, TRP244D, TRP60E, TRP95E, TYR10E, TYR113D, TYR116D, TYR118D, TYR123D, TYR26E, TYR27D, TYR63E, TYR66E, TYR67E, TYR7D, TYR99D, VAL12D, VAL231D, VAL25D, VAL27E, VAL34D, VAL95D, VAL9E
• D-F: ALA117D, ALA139D, ALA140D, ALA150D, ALA153D, ALA158D, ALA24D, ALA69D, ALA7F, ARG157D, ARG170D, ARG65D, ARG6D, ARG75D, ARG97D, ASN4F, ASP77D, CYS164D, GLN155D, GLN72D, GLU154D, GLU166D, GLU63D, GLY100D, GLY26D, GLY62D, GLY79D, HIS114D, HIS151D, HIS70D, HIS74D, ILE124D, ILE52D, ILE6F, LEU156D, LEU160D, LEU168D, LEU2F, LEU78D, LEU81D, LEU9F, LYS144D, LYS146D, LYS66D, LYS68D, MET45D, MET5D, PHE22D, PHE33D, PHE36D, PHE3F, PHE8D, PHE9D, SER1F, SER71D, THR142D, THR143D, THR163D, THR5F, THR64D, THR73D, THR80D, TRP133D, TRP147D, TRP167D, TRP51D, TYR116D, TYR118D, TYR123D, TYR159D, TYR171D, TYR59D, TYR7D, TYR84D, TYR85D, TYR99D, VAL152D, VAL25D, VAL28D, VAL34D, VAL67D, VAL76D, VAL8F, VAL95D