3PL6

structure of autoimmune tcr hy.1b11 in complex with hla-dq1 and mbp 85-99

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 200
  • Norm. En. per Res.: -5.7831
• 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	-236.9568	-135.2271	-784.445	-1156.6289	200	34	20	28580	10	52	48
A-C	-4.5469	-20.222	-26.0153	-50.7842	21	2	0	1064	2	2	5
A-D	-57.5198	14.8796	-244.305	-286.9452	81	12	6	9643	0	15	17
B-C	0.0	0.0	-2.9852	-2.9852	11	0	0	285	0	4	4
B-D	-36.3083	15.495	-197.304	-218.1173	81	9	5	7292	1	8	15
C-D	-50.5449	-28.0475	123.928	45.3356	210	41	12	23973	8	43	42

Interface residues

• A-B: ALA2A, ALA58B, ALA66A, ALA6A, ALA81A, ALA82A, ALA86B, ARG149B, ARG23B, ARG25B, ARG29B, ARG34B, ARG39B, ARG44A, ARG55B, ARG61A, ARG76A, ARG80B, ARG88B, ARG93B, ARG94B, ASN103A, ASN111A, ASN11A, ASN150B, ASN19B, ASN33B, ASN62A, ASN69A, ASN71A, ASN78A, ASN82B, ASN84A, ASP-1A, ASP121B, ASP142A, ASP152B, ASP171A, ASP27A, ASP29A, ASP3A, ASP41B, ASP43B, ASP6B, CYS117B, CYS15B, CYS79B, CYS8A, GLN10B, GLN126B, GLN14A, GLN156B, GLN21A, GLN31A, GLN53B, GLN92B, GLU25A, GLU30A, GLU35B, GLU36B, GLU47A, GLU5B, GLU84B, GLU85A, GLY13B, GLY151B, GLY169A, GLY17A, GLY20A, GLY20B, GLY26B, GLY28A, GLY52A, GLY53A, GLY54B, GLY89B, GLY9A, HIS143A, HIS167A, HIS24A, HIS30B, HIS4A, HIS68A, HIS81B, ILE0A, ILE101B, ILE106A, ILE112A, ILE116B, ILE148A, ILE148B, ILE31B, ILE72A, ILE74A, ILE90B, LEU108A, LEU12A, LEU138A, LEU14B, LEU158B, LEU170A, LEU70A, LEU91B, LYS12B, LYS140A, LYS50A, LYS67A, LYS75A, LYS94A, MET63A, MET73A, PHE113A, PHE11B, PHE122B, PHE145A, PHE146A, PHE155B, PHE15A, PHE17B, PHE26A, PHE32A, PHE48A, PHE51A, PHE54A, PHE7B, PHE92A, PRO114A, PRO115A, PRO124B, PRO18A, PRO46A, PRO4B, PRO52B, PRO56B, PRO96A, SER102B, SER118B, SER125B, SER133A, SER136A, SER139A, SER141A, SER144A, SER149A, SER19A, SER3B, SER49A, SER79A, SER7A, SER93A, SER95A, THR100B, THR104A, THR120B, THR135A, THR154B, THR18B, THR23A, THR28B, THR51B, THR80A, THR83A, THR90A, THR98B, TRP153B, TRP168A, TRP43A, TRP45A, TRP61B, TYR123B, TYR13A, TYR150A, TYR16A, TYR16B, TYR22A, TYR32B, TYR37B, TYR60B, TYR77A, TYR83B, TYR87B, TYR9B, VAL10A, VAL116A, VAL119B, VAL1A, VAL24B, VAL27B, VAL38B, VAL50B, VAL57B, VAL5A, VAL65A, VAL78B, VAL85B, VAL86A, VAL8B, VAL95B, VAL97A, VAL99B
• A-C: ALA29C, ALA59A, ARG61A, ASN62A, ASN97C, ASP27C, ASP55A, GLN57A, GLU98C, GLY53A, GLY58A, GLY96C, HIS24A, LEU60A, LYS99C, PHE54A, PHE95C, PRO56A, SER94C, TYR22A, VAL65A
• A-D: ALA121D, ALA56D, ALA59A, ALA64A, ALA66A, ALA6A, ALA79D, ALA80D, ARG17D, ARG61A, ARG76A, ARG94D, ASN11A, ASN12D, ASN4D, ASN62A, ASN69A, ASN71A, ASP124D, ASP55A, ASP81D, ASP82D, CYS8A, GLN31A, GLN57A, GLN75D, GLU96D, GLY123D, GLY52A, GLY53A, GLY58A, GLY76D, GLY78D, GLY97D, GLY9A, HIS24A, HIS68A, HIS8D, ILE13D, ILE72A, ILE74A, LEU122D, LEU60A, LEU70A, LYS11D, LYS39A, LYS50A, LYS67A, LYS75A, MET63A, MET73A, PHE10D, PHE32A, PHE51A, PHE54A, PHE70D, PHE74D, PHE9D, PRO16D, PRO5D, PRO95D, SER120D, SER49A, SER7A, SER83D, SER98D, THR15D, THR23A, THR41A, THR55D, THR77D, TRP43A, TYR13A, TYR22A, TYR58D, TYR73D, VAL10A, VAL14D, VAL65A, VAL6D, VAL7D
• B-C: ARG51C, ARG77B, ASN31C, ASN53C, ASN82B, GLU66B, HIS81B, LYS68C, PHE95C, SER74B, VAL78B
• B-D: ALA121D, ALA58B, ALA71B, ALA73B, ALA86B, ARG17D, ARG25B, ARG29B, ARG55B, ARG77B, ARG80B, ASN12D, ASN4D, ASN62B, ASN82B, ASP124D, ASP76B, CYS15B, CYS79B, GLN10B, GLN64B, GLU59B, GLU66B, GLU69B, GLU84B, GLY123D, GLY13B, GLY26B, GLY53D, GLY54B, GLY70B, HIS30B, HIS54D, HIS81B, HIS8D, ILE13D, ILE31B, ILE90B, LEU122D, LEU14B, LEU68B, LYS11D, LYS12B, LYS65B, PHE10D, PHE11B, PHE17B, PHE40B, PHE9D, PRO16D, PRO56B, PRO5D, SER120D, SER42B, SER52D, SER63B, SER74B, THR125D, THR15D, THR28B, THR55D, TRP61B, TYR127D, TYR16B, TYR37B, TYR47B, TYR60B, TYR83B, TYR87B, TYR9B, VAL14D, VAL24B, VAL27B, VAL38B, VAL57B, VAL67B, VAL6D, VAL75B, VAL78B, VAL7D, VAL85B
• C-D: ALA118D, ALA120C, ALA149D, ALA156D, ALA164D, ALA170D, ALA174C, ALA176C, ALA221D, ALA260D, ALA262D, ALA29C, ALA56D, ALA80D, ALA91C, ALA92C, ARG107C, ARG125C, ARG133D, ARG165C, ARG210D, ARG216D, ARG218D, ARG265D, ARG43C, ARG51C, ARG61D, ASN172C, ASN31C, ASN35D, ASN4D, ASN97C, ASP118C, ASP124D, ASP126C, ASP131C, ASP139C, ASP153C, ASP158C, ASP163C, ASP196D, ASP27C, ASP49C, ASP81D, CYS117D, CYS135C, CYS160C, CYS168D, CYS185C, CYS194D, CYS90C, GLN123C, GLN126D, GLN148C, GLN162D, GLN198D, GLN203D, GLN31D, GLN38C, GLN45C, GLN62D, GLN66D, GLN6C, GLN75D, GLU147D, GLU152D, GLU155D, GLU157D, GLU179D, GLU202D, GLU261D, GLU69D, GLU98C, GLY103C, GLY105C, GLY123D, GLY129D, GLY131D, GLY172D, GLY192D, GLY41C, GLY65D, GLY67D, GLY84D, GLY96C, HIS160D, HIS177D, HIS190D, HIS8D, ILE156C, ILE158D, ILE47C, ILE72D, LEU100C, LEU116D, LEU122D, LEU124C, LEU136C, LEU162C, LEU166D, LEU169D, LEU200D, LEU213D, LEU217D, LEU40C, LEU46C, LEU64D, LEU71D, LYS11D, LYS128C, LYS132C, LYS159C, LYS163D, LYS170C, LYS201D, LYS42C, LYS68C, LYS71C, LYS99C, MET164C, MET167C, PHE102C, PHE10D, PHE128D, PHE137C, PHE140C, PHE151D, PHE169C, PHE70D, PHE89C, PHE95C, PHE9D, PRO119C, PRO130D, PRO153D, PRO197D, PRO199D, PRO204D, PRO34C, PRO44C, PRO5D, PRO68D, SER120D, SER127C, SER129C, SER130C, SER133C, SER149C, SER152C, SER154D, SER159D, SER166C, SER171C, SER173C, SER178C, SER191D, SER209D, SER212D, SER214D, SER215D, SER220D, SER28C, SER30C, SER34D, SER52C, SER63D, SER83D, SER93C, SER94C, SER9C, THR101C, THR104C, THR109C, THR125D, THR138C, THR157C, THR161D, THR165D, THR171D, THR195D, TRP177C, TRP182D, TRP224D, TRP59D, TYR122C, TYR127D, TYR155C, TYR211D, TYR32C, TYR36C, TYR58D, TYR60D, TYR73D, TYR88C, VAL114D, VAL121C, VAL134C, VAL146C, VAL148D, VAL150D, VAL154C, VAL161C, VAL167D, VAL175C, VAL193D, VAL219D, VAL29D, VAL6D, VAL7D, VAL87C