3SCM

crystal structure of autoreactive-valpha14-vbeta6 nkt tcr in complex with cd1d-isoglobotrihexosylceramide

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 159
  • Norm. En. per Res.: -3.966
• Hub Node: A(3)

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	-78.7201	-64.7981	-487.083	-630.6012	159	15	6	16714	5	46	32
A-C	-22.9048	-45.0662	-114.563	-182.534	52	5	3	4475	6	12	15
A-D	-14.542	4.4868	-77.5974	-87.6525	43	3	3	3234	2	12	12
C-D	-53.856	-21.516	-433.614	-508.986	212	67	13	22347	6	47	44

Interface residues

• A-B: ALA102A, ALA119A, ALA191A, ALA19A, ALA241A, ALA288A, ALA66B, ARG11A, ARG127A, ARG12B, ARG204A, ARG25A, ARG39A, ARG97B, ASN17B, ASN21B, ASN240A, ASN24B, ASN294A, ASN42B, ASP236A, ASP242A, ASP27A, ASP287A, ASP34A, ASP53B, ASP59B, ASP76B, ASP96B, ASP98B, CYS12A, CYS25B, GLN121A, GLN14A, GLN205A, GLN248A, GLN289A, GLN29B, GLN2B, GLN36A, GLN6B, GLN8B, GLN99A, GLU16B, GLU187A, GLU243A, GLU50B, GLU74B, GLU97A, GLY122A, GLY18B, GLY212A, GLY235A, HIS117A, HIS13B, HIS209A, HIS284A, HIS295A, HIS31B, HIS34B, HIS38A, HIS67B, ILE22B, ILE64B, ILE7B, ILE96A, ILE98A, LEU100A, LEU116A, LEU13A, LEU193A, LEU206A, LEU238A, LEU23B, LEU247A, LEU277A, LEU286A, LEU65B, LYS123A, LYS188A, LYS19B, LYS216A, LYS290A, LYS3B, LYS58B, MET15A, MET291A, MET51B, MET54B, MET99B, PHE115A, PHE120A, PHE18A, PHE213A, PHE237A, PHE30B, PHE56B, PHE62B, PRO14B, PRO15B, PRO189A, PRO197A, PRO239A, PRO32B, PRO33B, PRO72B, PRO95A, SER101A, SER11B, SER16A, SER17A, SER194A, SER195A, SER211A, SER28A, SER41A, SER48A, SER52B, SER55B, SER57B, SER61B, THR244A, THR250A, THR28B, THR50A, THR68B, THR73B, THR75B, THR77B, THR9A, TRP192A, TRP23A, TRP245A, TRP293A, TRP31A, TRP40A, TRP60B, TRP95B, TYR10B, TYR124A, TYR214A, TYR246A, TYR26B, TYR63B, TYR78B, TYR94B, VAL118A, VAL125A, VAL126A, VAL136A, VAL190A, VAL196A, VAL207A, VAL210A, VAL27B, VAL292A, VAL29A, VAL30A, VAL9B
• A-C: ALA152A, ALA98C, ARG103C, ARG21A, ARG74A, ARG79A, ARG95C, ASN151A, ASN30C, ASP153A, ASP29C, ASP80A, ASP94C, GLN154A, GLN52C, GLN82A, GLU83A, GLY100C, GLY155A, GLY93C, GLY96C, HIS105C, HIS68A, ILE81A, LEU104C, LEU150A, LEU84A, LEU99C, LYS148A, LYS65A, LYS68C, LYS71C, LYS86A, MET69A, MET87A, MET88A, PHE77A, PRO146A, PRO28C, SER157A, SER76A, SER97C, THR156A, THR27C, THR78A, TYR73A, VAL149A, VAL26C, VAL50C, VAL72A, VAL75A, VAL85A
• A-D: ALA152A, ALA52D, ARG100D, ARG21A, ARG79A, ASN151A, ASP144A, ASP153A, ASP30D, ASP80A, ASP98D, GLN154A, GLN82A, GLU56D, GLU83A, GLY155A, GLY51D, GLY53D, GLY58D, ILE147A, LEU145A, LEU150A, LEU84A, LEU96D, LEU97D, LYS148A, LYS57D, LYS86A, MET87A, MET88A, PRO146A, PRO90A, SER49D, SER54D, SER89A, SER95D, THR31D, THR55D, TYR48D, TYR50D, VAL149A, VAL85A, VAL99D
• C-D: ALA108C, ALA124C, ALA129D, ALA136D, ALA144D, ALA150D, ALA178C, ALA180C, ALA185D, ALA192D, ALA201D, ALA240D, ALA242D, ALA92D, ALA98C, ARG100D, ARG103C, ARG113D, ARG129C, ARG169C, ARG196D, ARG198D, ARG212D, ARG33C, ARG44D, ARG95C, ASN120C, ASN176C, ASN30C, ASP122C, ASP130C, ASP135C, ASP143C, ASP155C, ASP162C, ASP167C, ASP172C, ASP176D, ASP201C, ASP30D, ASP38C, ASP38D, ASP51C, ASP59D, ASP94C, ASP98D, CYS139C, CYS148D, CYS164C, CYS174D, CYS189C, CYS91D, GLN111C, GLN127C, GLN142D, GLN152C, GLN178D, GLN183D, GLN37C, GLN37D, GLN5C, GLN6D, GLN8C, GLU105D, GLU132D, GLU135D, GLU137D, GLU159D, GLU182D, GLU241D, GLU56D, GLY100C, GLY107C, GLY109C, GLY109D, GLY111D, GLY152D, GLY172D, GLY40C, GLY40D, GLY42C, GLY42D, GLY58D, GLY93C, GLY94D, GLY96C, HIS105C, HIS140D, HIS170D, HIS210D, HIS31C, ILE118C, ILE138D, ILE160C, ILE4D, ILE89C, LEU104C, LEU128C, LEU140C, LEU146D, LEU149D, LEU166C, LEU180D, LEU193D, LEU197D, LEU32C, LEU43C, LEU43D, LEU45D, LEU49C, LEU60D, LEU82C, LEU90D, LEU96D, LEU97D, LEU99C, LYS110D, LYS132C, LYS143D, LYS154C, LYS163C, LYS174C, LYS181D, LYS41C, LYS41D, LYS57D, LYS68C, LYS9D, MET168C, MET171C, PHE106C, PHE107D, PHE108D, PHE10D, PHE131D, PHE141C, PHE144C, PHE153D, PHE173C, PHE203C, PHE203D, PHE204C, PHE211D, PHE35C, PHE89D, PRO121C, PRO123C, PRO133D, PRO177D, PRO179D, PRO184D, SER131C, SER133C, SER134C, SER134D, SER139D, SER153C, SER156C, SER170C, SER171D, SER175C, SER177C, SER194D, SER195D, SER200D, SER239D, SER39D, SER45C, SER95D, SER97C, THR112D, THR141D, THR142C, THR145D, THR151D, THR161C, THR175D, THR1C, THR202C, THR202D, THR31D, THR39C, THR85C, THR87C, TRP181C, TRP204D, TRP243D, TYR126C, TYR159C, TYR191D, TYR33D, TYR35D, TYR48D, TYR50D, VAL106D, VAL125C, VAL128D, VAL130D, VAL147D, VAL158C, VAL165C, VAL169D, VAL173D, VAL179C, VAL199D, VAL3C, VAL44C, VAL48C, VAL50C, VAL88D, VAL91C, VAL99D