3QDG

the complex between tcr dmf5 and human class i mhc hla-a2 with the bound mart-1(26-35)(a27l) peptide

• Total interactions analyzed: 10
• Total true interactions: 7
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 127
  • Norm. En. per Res.: -4.0913
• 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	-47.162	-94.6669	-377.769	-519.598	127	8	2	13009	5	44	42
A-C	-32.6451	16.6614	-293.675	-309.6587	90	5	9	10380	2	9	7
A-D	-3.5696	4.893	-118.624	-117.3007	67	7	1	5181	0	20	20
A-E	-4.768	-0.1205	-53.3693	-58.2579	48	2	3	2949	0	4	13
C-D	-15.6352	-5.6626	-36.1607	-57.4585	23	0	1	1304	0	3	1
C-E	0.0	0.0	-44.2493	-44.2493	24	2	1	1819	0	0	0
D-E	-73.8825	-51.3669	107.27	-17.9793	214	24	17	23409	6	43	35

Interface residues

• A-B: ALA117A, ALA125A, ALA15B, ALA236A, ALA246A, ALA24A, ALA40A, ARG12B, ARG14A, 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, 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, MET98A, MET99B, PHE22A, PHE22B, PHE241A, PHE30B, PHE36A, PHE56B, PHE62B, PHE8A, PHE9A, PRO14B, PRO235A, PRO32B, SER11A, SER11B, SER13A, SER207A, SER28B, SER33B, SER52B, SER55B, SER57B, SER61B, SER92A, THR10A, THR190A, THR200A, THR233A, THR240A, THR94A, TRP204A, TRP244A, TRP60B, TRP95B, TYR10B, TYR116A, TYR118A, TYR123A, TYR26B, TYR27A, TYR63B, TYR66B, TYR67B, TYR7A, TYR85A, TYR99A, VAL12A, VAL231A, VAL25A, VAL27B, VAL34A, VAL85B, VAL95A, VAL9B
• A-C: ALA117A, ALA139A, ALA140A, ALA149A, ALA150A, ALA153A, ALA158A, ALA24A, ALA3C, ALA69A, ARG157A, ARG170A, ARG35A, ARG65A, ARG75A, ARG82A, ARG97A, ASP77A, CYS164A, GLN155A, GLN72A, GLU148A, GLU154A, GLU166A, GLU1C, GLU55A, GLU58A, GLU63A, GLY100A, GLY26A, GLY4C, GLY62A, GLY6C, GLY79A, HIS114A, HIS151A, HIS70A, HIS74A, ILE124A, ILE52A, ILE5C, ILE7C, LEU156A, LEU160A, LEU168A, LEU2C, LEU78A, LEU81A, LEU8C, LYS144A, LYS146A, LYS66A, LYS68A, MET45A, MET5A, PHE22A, PHE33A, PHE36A, PHE8A, PHE9A, SER71A, THR142A, THR143A, THR163A, THR64A, THR73A, THR80A, THR9C, TRP133A, TRP147A, TRP167A, TRP51A, TYR116A, TYR118A, TYR123A, TYR159A, TYR171A, TYR59A, TYR7A, TYR84A, TYR85A, TYR99A, VAL10C, VAL152A, VAL25A, VAL28A, VAL34A, VAL67A, VAL76A, VAL95A
• A-D: ALA150A, ALA158A, ALA67D, ALA69A, ARG157A, ARG169A, ARG170A, ARG27D, ARG65A, ASN174A, ASN52D, ASN91D, ASP26D, ASP61A, CYS164A, GLN155A, GLN30D, GLN69D, GLN72A, GLU154A, GLU161A, GLU166A, GLU173A, GLU2D, GLU55A, GLU58A, GLU63A, GLY162A, GLY28D, GLY56A, GLY62A, GLY93D, GLY94D, GLY95D, HIS151A, HIS70A, ILE49D, ILE98D, LEU156A, LEU168A, LEU64D, LEU97D, LYS1D, LYS55D, LYS66A, LYS66D, LYS68A, LYS96D, PHE32D, PHE33D, PHE48D, PHE92D, PRO57A, SER25D, SER29D, SER31D, SER51D, THR163A, THR64A, TRP167A, TRP60A, TYR159A, TYR171A, TYR50D, TYR59A, VAL152A, VAL67A
• A-E: ALA149A, ALA150A, ALA34E, ALA55E, ALA69A, ARG31E, ARG65A, ARG71E, ARG75A, ARG97A, ASN33E, ASN53E, ASP61A, ASP77A, GLN155A, GLN72A, GLU103E, GLU19A, GLY101E, GLY56E, GLY59E, GLY61E, HIS151A, HIS70A, HIS74A, LEU48E, LEU98E, LYS146A, LYS60E, LYS66A, LYS68A, PHE100E, SER52E, SER71A, SER99E, THR102E, THR54E, THR57E, THR58E, THR64A, THR73A, THR74E, TRP147A, TYR51E, TYR99A, VAL152A, VAL67A, VAL76A
• C-D: ALA3C, ARG27D, ASN91D, ASP26D, GLN30D, GLU1C, GLY28D, GLY4C, GLY6C, GLY93D, GLY94D, ILE49D, ILE5C, LEU2C, LYS66D, PHE32D, PHE33D, PHE48D, PHE92D, SER29D, SER31D, SER51D, TYR50D
• C-E: ALA34E, ALA3C, ALA55E, ARG31E, ASN33E, ASN53E, GLU103E, GLY101E, GLY4C, GLY6C, HIS32E, ILE5C, ILE7C, LEU2C, LEU8C, LEU98E, PHE100E, SER97E, SER99E, THR102E, THR54E, THR74E, THR9C, VAL10C
• D-E: ALA104E, ALA117D, ALA127E, ALA134E, ALA142E, ALA148E, ALA171D, ALA173D, ALA183E, ALA190E, ALA199E, ALA238E, ALA240E, ALA34E, ALA89D, ALA95E, ARG111E, ARG122D, ARG162D, ARG194E, ARG196E, ARG210E, ARG243E, ARG39E, ARG47E, ASN113D, ASN169D, ASN176D, ASN53E, ASN91D, ASP115D, ASP123D, ASP128D, ASP136D, ASP148D, ASP150D, ASP155D, ASP160D, ASP165D, ASP174E, ASP194D, ASP41E, CYS132D, CYS146E, CYS157D, CYS172E, CYS211E, CYS88D, CYS94E, GLN101D, GLN108E, GLN120D, GLN140E, GLN145D, GLN176E, GLN181E, GLN30D, GLN37D, GLN40E, GLN5D, GLN9E, GLU103E, GLU104D, GLU125E, GLU130E, GLU133E, GLU135E, GLU157E, GLU180E, GLU239E, GLU2D, GLU44D, GLU62E, GLY100D, GLY101E, GLY102D, GLY107E, GLY109E, GLY150E, GLY170E, GLY40D, GLY43E, GLY45E, GLY59E, GLY61E, GLY93D, GLY94D, GLY95D, HIS138E, HIS168E, HIS50E, ILE111D, ILE136E, ILE153D, ILE46D, ILE49E, ILE7E, ILE98D, LEU121D, LEU133D, LEU144E, LEU147E, LEU159D, LEU178E, LEU191E, LEU195E, LEU42E, LEU44E, LEU45D, LEU46E, LEU48E, LEU87D, LEU97D, LYS125D, LYS129D, LYS141E, LYS156D, LYS167D, LYS179E, LYS1D, LYS41D, LYS60E, LYS96D, MET161D, MET164D, MET35E, MET47D, PHE100E, PHE105E, PHE106E, PHE129E, PHE134D, PHE137D, PHE166D, PHE196D, PHE197D, PHE201E, PHE209E, PHE32D, PHE33D, PHE48D, PHE92D, PHE93E, PHE99D, PRO116D, PRO131E, PRO175E, PRO177E, PRO182E, PRO198D, PRO43D, SER124D, SER126D, SER127D, SER130D, SER132E, SER137E, SER149D, SER163D, SER168D, SER169E, SER170D, SER175D, SER192E, SER193E, SER198E, SER199D, SER31D, SER39D, SER42D, SER52E, SER96E, SER97E, SER99E, THR102E, THR135D, THR139E, THR143E, THR149E, THR154D, THR173E, THR195D, THR200E, THR85D, TRP160E, TRP174D, TRP202E, TRP241E, TRP37E, TYR119D, TYR152D, TYR189E, TYR35D, TYR36E, TYR38D, TYR38E, TYR50D, TYR51E, VAL118D, VAL126E, VAL128E, VAL131D, VAL143D, VAL145E, VAL151D, VAL158D, VAL167E, VAL171E, VAL172D, VAL197E, VAL3D, VAL63E, VAL90D, VAL91E