2P5E

crystal structures of high affinity human t-cell receptors bound to pmhc reveal native diagonal binding geometry

• Total interactions analyzed: 10
• Total true interactions: 7
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 22
  • Norm. En. per Res.: -4.6803
• 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	-80.2789	-113.0736	-395.554	-588.9065	129	18	2	13673	6	47	42
A-C	-58.7346	0.0	-230.046	-288.7806	83	20	5	8359	0	0	0
A-D	0.0	-6.7166	-81.7487	-88.4654	43	1	0	3140	0	5	9
A-E	-28.8518	-24.4305	-113.341	-166.6233	58	6	3	5020	2	15	15
C-D	0.0	0.0	-102.967	-102.967	22	1	0	2487	0	0	0
C-E	-13.0112	0.0	-60.0938	-73.105	23	3	1	1901	0	0	0
D-E	-87.1075	9.2902	-596.892	-674.7093	211	33	19	23450	4	48	37

Interface residues

• A-B: ALA117A, ALA125A, ALA15B, ALA236A, ALA246A, ALA24A, ARG111A, ARG12B, ARG14A, 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, 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, SER13A, SER207A, SER28B, SER33B, SER52B, SER55B, SER57B, SER61B, SER88A, 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: ALA139A, ALA140A, ALA149A, ALA150A, ALA153A, ALA24A, ALA69A, ARG157A, ARG170A, ARG65A, ARG6A, ARG75A, ARG82A, ARG97A, ASP77A, CYS164A, CYS9C, GLN155A, GLN72A, GLN8C, GLU148A, GLU166A, GLU55A, GLU63A, GLY100A, GLY26A, GLY62A, GLY79A, HIS114A, HIS151A, HIS70A, HIS74A, ILE124A, ILE52A, ILE6C, LEU156A, LEU160A, LEU168A, LEU2C, LEU3C, LEU78A, LEU81A, LYS144A, LYS146A, LYS66A, LYS68A, MET45A, MET4C, MET5A, PHE22A, PHE33A, PHE36A, PHE8A, PHE9A, SER1C, SER71A, THR142A, THR143A, THR163A, THR64A, THR73A, THR7C, THR80A, TRP133A, TRP147A, TRP167A, TRP5C, TYR116A, TYR118A, TYR123A, TYR159A, TYR171A, TYR59A, TYR7A, TYR84A, TYR99A, VAL152A, VAL25A, VAL28A, VAL34A, VAL67A, VAL76A, VAL95A
• A-D: ALA149A, ALA150A, ALA153A, ALA158A, ALA69A, ARG157A, ARG55D, ARG65A, ASN32D, ASP61A, ASP97D, CYS164A, GLN155A, GLN54D, GLU154A, GLU166A, GLU58A, GLU63A, GLY162A, GLY62A, GLY98D, HIS151A, HIS70A, ILE101D, LEU156A, LEU49D, LEU95D, LEU96D, LYS66A, LYS68A, PRO52D, THR163A, THR51D, THR64A, THR99D, TRP167A, TRP53D, TYR100D, TYR159A, TYR31D, TYR59A, VAL152A, VAL67A
• A-E: ALA149A, ALA150A, ALA49E, ALA69A, ARG44A, ARG65A, ARG66E, ARG75A, ASN26E, ASN96E, ASP54E, ASP61A, ASP77A, GLN155A, GLN23E, GLN43A, GLN51E, GLN55E, GLN72A, GLU19A, GLU28E, GLU70E, GLY79A, GLY95E, GLY98E, HIS151A, HIS27E, HIS70A, HIS74A, ILE50E, ILE69E, LEU94E, LYS146A, LYS66A, LYS68A, MET25E, MET30E, PHE36A, PRO20A, SER38A, SER47E, SER67E, SER71A, THR52E, THR53E, THR64A, THR68E, THR73A, THR80A, THR97E, TRP147A, TYR29E, TYR46E, TYR93E, VAL152A, VAL48E, VAL67A, VAL76A
• C-D: ARG93D, ASN32D, ASP97D, GLY98D, ILE101D, ILE30D, ILE6C, LEU2C, LEU3C, LEU95D, LEU96D, MET4C, PRO102D, PRO94D, SER1C, THR7C, THR99D, TRP53D, TRP5C, TYR100D, TYR31D, VAL92D
• C-E: ASN26E, ASN96E, GLN23E, GLN8C, GLU28E, GLU99E, GLY95E, GLY98E, HIS27E, ILE69E, ILE6C, LEU100E, LEU94E, MET25E, MET4C, SER92E, THR7C, THR97E, TRP5C, TYR29E, TYR46E, TYR93E, VAL48E
• D-E: ALA122D, ALA123E, ALA130E, ALA138E, ALA144E, ALA176D, ALA178D, ALA186E, ALA195E, ALA234E, ALA236E, ALA90E, ALA91D, ARG106D, ARG107E, ARG127D, ARG167D, ARG184E, ARG190E, ARG192E, ARG239E, ARG42E, ARG93D, ASN118D, ASN174D, ASN181D, ASN32D, ASN96E, ASP120D, ASP128D, ASP133D, ASP141D, ASP150E, ASP153D, ASP155D, ASP160D, ASP165D, ASP170D, ASP170E, ASP36E, ASP39D, ASP54E, ASP97D, CYS137D, CYS142E, CYS162D, CYS168E, CYS89E, CYS90D, GLN125D, GLN136E, GLN150D, GLN172E, GLN177E, GLN34D, GLN35E, GLN38D, GLN54D, GLN55E, GLN57D, GLU104E, GLU121E, GLU126E, GLU129E, GLU131E, GLU153E, GLU176E, GLU235E, GLU28E, GLU57E, GLU99E, GLY103E, GLY105D, GLY105E, GLY146E, GLY166E, GLY38E, GLY40E, GLY41D, GLY43D, GLY56E, GLY95E, GLY98D, GLY98E, HIS134E, HIS164E, HIS45E, ILE101D, ILE116D, ILE132E, ILE158D, ILE50D, LEU100E, LEU126D, LEU138D, LEU140E, LEU143E, LEU164D, LEU174E, LEU187E, LEU191E, LEU33D, LEU41E, LEU43E, LEU44D, LEU47D, LEU48D, LEU49D, LEU89D, LEU94E, LYS130D, LYS134D, LYS137E, LYS161D, LYS172D, LYS175E, LYS1D, LYS42D, MET166D, MET169D, MET30E, MET39E, PHE101E, PHE102E, PHE104D, PHE125E, PHE139D, PHE142D, PHE171D, PHE191D, PHE197E, PHE205E, PHE36D, PHE88E, PHE8E, PRO102D, PRO114D, PRO127E, PRO171E, PRO173E, PRO178E, PRO37E, PRO40D, PRO52D, PRO94D, SER128E, SER129D, SER131D, SER132D, SER133E, SER135D, SER151D, SER154D, SER165E, SER168D, SER173D, SER175D, SER180D, SER183E, SER188E, SER189E, SER194E, SER233E, SER31E, SER46D, SER47E, SER91E, SER92E, THR103D, THR135E, THR139E, THR140D, THR145E, THR159D, THR169E, THR196E, THR45D, THR51D, THR87D, THR97E, THR99D, TRP156E, TRP179D, TRP198E, TRP237E, TRP35D, TRP53D, TYR100D, TYR124D, TYR157D, TYR185E, TYR29E, TYR31D, TYR33E, TYR46E, TYR93E, VAL122E, VAL123D, VAL124E, VAL136D, VAL141E, VAL148D, VAL156D, VAL163D, VAL163E, VAL167E, VAL177D, VAL193E, VAL48E, VAL86E, VAL92D