3PWP

the complex between tcr a6 and human class i mhc hla-a2 with the bound hud peptide

• Total interactions analyzed: 10
• Total true interactions: 7
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 122
  • Norm. En. per Res.: -3.9343
• 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	-42.7244	-85.6028	-351.663	-479.9902	122	7	2	12561	2	41	41
A-C	-23.5623	0.0	-260.298	-283.8603	80	10	5	9439	0	0	0
A-D	-13.0633	-11.6649	-106.435	-131.1632	61	8	1	4495	2	20	21
A-E	-16.02	-27.2095	-47.1436	-90.3731	41	6	1	2075	2	8	6
C-D	-19.5477	0.0	-51.0135	-70.5612	25	1	0	1706	0	0	0
C-E	0.0	0.0	-35.7803	-35.7803	20	0	3	1237	0	0	0
D-E	-66.065	-0.2898	-546.424	-612.7788	213	23	13	23353	6	48	39

Interface residues

• A-B: ALA117A, ALA125A, ALA236A, ALA24A, ALA40A, ARG12B, ARG14A, ARG17A, ARG202A, ARG21A, ARG234A, ARG35A, ARG3B, ARG48A, ARG6A, ARG97A, ARG97B, ASN24B, ASP119A, ASP122A, ASP238A, ASP30A, ASP34B, ASP37A, ASP53B, ASP59B, ASP96B, ASP98B, CYS25B, GLN115A, GLN242A, GLN2B, GLN32A, GLN87A, GLN8B, GLN96A, GLU229A, GLU232A, GLU46A, GLY120A, GLY237A, GLY239A, GLY26A, GLY29B, GLY91A, HIS114A, HIS13B, HIS188A, HIS192A, HIS31B, HIS51B, HIS74A, HIS93A, ILE124A, ILE1B, ILE23A, ILE35B, ILE7B, LEU206A, LEU230A, LEU54B, LEU64B, LEU65B, LYS121A, LYS186A, LYS243A, LYS58B, LYS6B, MET0B, MET98A, MET99B, PHE22A, PHE22B, PHE241A, PHE30B, PHE36A, PHE56B, PHE62B, PHE8A, PHE9A, PRO14B, PRO15A, PRO235A, PRO32B, SER11A, SER11B, SER13A, SER207A, SER28B, SER33B, SER52B, SER55B, SER57B, SER61B, SER92A, THR10A, THR190A, THR233A, THR240A, THR94A, TRP204A, TRP244A, TRP60B, TRP95B, TYR10B, 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, ALA69A, ARG157A, ARG170A, ARG65A, ARG75A, ARG97A, ASN7C, ASP77A, CYS164A, GLN155A, GLN72A, GLN96A, GLU154A, GLU166A, GLU55A, GLU58A, GLU63A, GLY100A, GLY26A, GLY2C, GLY4C, GLY62A, HIS114A, HIS151A, HIS70A, HIS74A, ILE124A, ILE52A, ILE9C, LEU156A, LEU160A, LEU168A, LEU1C, LEU78A, LEU81A, LYS144A, LYS146A, LYS66A, LYS68A, MET45A, MET5A, PHE22A, PHE33A, PHE5C, PHE9A, SER71A, THR142A, THR143A, THR163A, THR73A, THR80A, TRP133A, TRP147A, TRP167A, TRP51A, TYR116A, TYR118A, TYR123A, TYR159A, TYR171A, TYR3C, TYR59A, TYR7A, TYR84A, TYR85A, TYR8C, TYR99A, VAL152A, VAL28A, VAL34A, VAL67A, VAL6C, VAL76A, VAL95A
• A-D: ALA158A, ALA69A, ALA69D, ARG157A, ARG169A, ARG170A, ARG27D, ARG65A, ARG75A, ASN52D, ASP26D, ASP61A, ASP99D, CYS164A, GLN105D, GLN155A, GLN30D, GLN71D, GLN72A, GLU154A, GLU161A, GLU166A, GLU2D, GLU55A, GLU58A, GLU63A, GLY102D, GLY162A, GLY28D, GLY62A, HIS151A, HIS70A, ILE49D, LEU66D, LYS103D, LYS55D, LYS66A, LYS68A, LYS68D, PHE32D, PHE33D, SER100D, SER25D, SER29D, SER31D, SER48D, SER51D, SER71A, THR163A, THR64A, THR73A, THR93D, THR98D, TRP101D, TRP167A, TYR159A, TYR24D, TYR50D, TYR59A, VAL165A, VAL67A
• A-E: ALA149A, ALA150A, ALA153A, ALA158A, ALA69A, ALA99E, ARG102E, ARG157A, ARG65A, ARG75A, ARG95E, ARG97A, ASN28E, GLN155A, GLN72A, GLU105E, GLU154A, GLU30E, GLY100E, GLY101E, GLY51E, GLY97E, HIS151A, HIS70A, HIS74A, ILE54E, LEU156A, LEU98E, LYS146A, LYS66A, LYS68A, PRO103E, PRO96E, SER71A, THR73A, TRP147A, TYR31E, TYR48E, VAL152A, VAL50E, VAL76A
• C-D: ARG27D, ASN7C, ASP26D, ASP99D, GLN30D, GLY102D, GLY28D, GLY2C, GLY4C, LEU104D, LEU1C, LYS68D, PHE32D, PHE33D, PHE5C, SER100D, SER29D, SER31D, THR93D, THR98D, TRP101D, TYR3C, TYR50D, TYR8C, VAL6C
• C-E: ALA99E, ARG102E, ARG95E, ASN28E, ASN7C, GLU105E, GLU30E, GLY100E, GLY101E, GLY4C, GLY51E, GLY97E, LEU98E, PHE5C, PRO103E, PRO96E, TYR3C, TYR8C, VAL50E, VAL6C
• D-E: ALA108D, ALA124D, ALA128E, ALA135E, ALA143E, ALA149E, ALA178D, ALA180D, ALA184E, ALA191E, ALA200E, ALA239E, ALA241E, ALA91D, ALA93E, ALA99E, ARG102E, ARG113E, ARG129D, ARG169D, ARG189E, ARG195E, ARG197E, ARG244E, ARG44E, ARG95E, ASN176D, ASN183D, ASP122D, ASP130D, ASP135D, ASP143D, ASP157D, ASP162D, ASP167D, ASP172D, ASP175E, ASP201D, ASP56E, ASP99D, CYS139D, CYS147E, CYS189D, CYS90D, CYS92E, GLN105D, GLN106E, GLN111D, GLN127D, GLN141E, GLN152D, GLN177E, GLN182E, GLN30D, GLN37D, GLN37E, GLN57E, GLN6E, GLU105E, GLU126E, GLU131E, GLU134E, GLU136E, GLU158E, GLU181E, GLU240E, GLU30E, GLU44D, GLU59E, GLY100E, GLY101E, GLY102D, GLY107D, GLY109D, GLY109E, GLY111E, GLY151E, GLY171E, GLY40D, GLY40E, GLY42E, GLY51E, GLY58E, GLY97E, HIS139E, HIS169E, ILE137E, ILE160D, ILE46D, ILE49D, ILE54E, LEU104D, LEU128D, LEU140D, LEU145E, LEU148E, LEU166D, LEU179E, LEU192E, LEU196E, LEU43E, LEU45D, LEU45E, LEU89D, LEU98E, LYS103D, LYS132D, LYS136D, LYS142E, LYS163D, LYS174D, LYS180E, LYS41D, LYS55D, MET168D, MET171D, MET41E, MET47D, PHE106D, PHE108E, PHE10E, PHE130E, PHE141D, PHE144D, PHE173D, PHE202E, PHE203D, PHE204D, PHE210E, PHE32D, PHE33D, PHE91E, PRO103E, PRO110E, PRO121D, PRO123D, PRO132E, PRO176E, PRO178E, PRO183E, PRO205D, PRO39E, PRO43D, PRO96E, SER100D, SER131D, SER133D, SER133E, SER134D, SER137D, SER138E, SER153D, SER156D, SER170D, SER170E, SER173E, SER175D, SER177D, SER182D, SER188E, SER193E, SER194E, SER199E, SER206D, SER238E, SER31D, SER33E, SER39D, SER42D, SER48D, THR112E, THR140E, THR142D, THR144E, THR150E, THR161D, THR164D, THR174E, THR202D, THR87D, THR93D, THR98D, TRP101D, TRP181D, TRP203E, TRP242E, TYR107E, TYR126D, TYR159D, TYR190E, TYR31E, TYR35D, TYR35E, TYR38D, TYR48E, TYR50D, TYR90E, VAL125D, VAL127E, VAL129E, VAL138D, VAL146E, VAL150D, VAL158D, VAL165D, VAL168E, VAL172E, VAL179D, VAL198E, VAL237E, VAL50E, VAL89E, VAL92D