3QIB

crystal structure of the 2b4 tcr in complex with mcc/i-ek

• Total interactions analyzed: 10
• Total true interactions: 10
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 200
  • Norm. En. per Res.: -5.0889
• 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	-193.2401	-125.4079	-699.136	-1017.784	200	51	13	28266	12	80	67
A-C	-18.4564	-34.2949	-33.8318	-86.5831	21	1	0	1034	4	3	0
A-D	0.0	-7.9554	-33.941	-41.8964	30	0	2	1780	0	2	2
A-P	-53.7102	1.8264	-174.369	-226.2527	50	9	5	6436	0	8	5
B-C	-18.7985	-25.7556	-114.057	-158.6111	47	7	3	4472	2	15	12
B-D	-18.215	1.015	-68.6165	-85.8165	26	2	0	2245	0	3	5
B-P	-46.0926	-31.1006	-124.476	-201.6692	59	14	4	5280	3	8	8
C-D	-105.0688	-36.3889	132.622	-8.8357	220	47	13	23704	7	42	33
C-P	-28.1558	5.0933	-66.8474	-89.9099	24	8	1	2458	0	1	3
D-P	-37.487	-11.934	-66.6359	-116.0569	27	6	0	2434	1	2	1

Interface residues

• A-B: ALA10A, ALA49A, ALA52A, ALA58B, ALA68A, ALA83A, ALA86A, ARG140A, ARG146A, ARG149B, ARG19A, ARG23B, ARG25B, ARG29B, ARG39B, ARG44A, ARG4B, ARG55B, ARG76A, ARG80B, ARG93B, ARG94A, ARG94B, ASN103A, ASN126B, ASN150B, ASN19B, ASN33B, ASN37B, ASN60B, ASN62A, ASN69A, ASN78A, ASN79A, ASN82B, ASN84A, ASN88B, ASN98A, ASP121B, ASP141A, ASP142A, ASP152B, ASP17A, ASP25A, ASP27A, ASP29A, ASP57B, ASP66A, ASP71A, ASP82A, ASP87B, CYS107A, CYS117B, CYS11B, CYS15B, CYS79B, GLN156B, GLN22B, GLN9A, GLU11A, GLU14B, GLU21A, GLU30A, GLU35B, GLU36B, GLU3A, GLU47A, GLU4A, GLU52B, GLU59B, GLU75A, GLU84B, GLU9B, GLY125B, GLY151B, GLY169A, GLY20A, GLY20B, GLY28A, GLY54B, HIS143A, HIS149A, HIS167A, HIS16B, HIS5A, HIS81B, ILE104A, ILE106A, ILE1A, ILE31A, ILE63A, ILE7A, ILE85B, ILE8A, LEU138A, LEU144A, LEU14A, LEU158B, LEU15A, LEU170A, LEU26B, LEU27B, LEU34B, LEU38B, LEU45A, LEU53B, LEU70A, LEU8B, LEU90B, LEU92A, LYS111A, LYS12B, LYS147A, LYS18A, LYS2A, LYS50A, LYS67A, LYS71B, LYS74A, MET23A, MET73A, PHE108A, PHE112A, PHE122B, PHE12A, PHE137A, PHE145A, PHE148A, PHE155B, PHE17B, PHE22A, PHE24A, PHE26A, PHE31B, PHE32A, PHE48A, PHE51A, PHE54A, PHE7B, PHE86B, PHE89B, PRO114A, PRO115A, PRO124B, PRO139A, PRO16A, PRO56B, PRO5B, PRO81A, PRO92B, PRO96A, SER113A, SER118B, SER120B, SER13B, SER3B, SER53A, SER77A, SER93A, SER95A, THR100B, THR135A, THR145B, THR154B, THR157B, THR21B, THR51B, THR6A, THR80A, THR90A, THR98B, TRP153B, TRP168A, TRP43A, TRP61B, TRP6B, TYR102B, TYR10B, TYR123B, TYR13A, TYR150A, TYR18B, TYR30B, TYR32B, TYR83B, VAL101B, VAL116A, VAL116B, VAL119B, VAL148B, VAL24B, VAL28B, VAL65A, VAL72A, VAL78B, VAL85A, VAL91B, VAL95B, VAL97A, VAL99B
• A-C: ALA56A, ALA59A, ALA61A, ALA91C, ARG29C, ARG90C, ASN62A, ASN95C, ASN96C, GLN57A, GLN9A, GLU55A, GLY58A, GLY93C, GLY94C, LEU60A, LYS97C, PHE54A, SER53A, THR92C, VAL65A
• A-D: ALA56A, ALA59A, ALA61A, ALA64A, ALA68A, ASN48D, ASN51D, ASN62A, ASN69A, ASN97D, ASP66A, ASP71A, GLN50D, GLN56D, GLN57A, GLN57D, GLU53D, GLU55A, GLY58A, ILE63A, LEU55D, LEU60A, LYS67A, PRO30D, SER99D, TRP98D, VAL31D, VAL54D, VAL65A, VAL72A
• A-P: ALA11P, ALA2P, ALA49A, ALA52A, ALA56A, ALA59A, ALA61A, ALA64A, ALA68A, ALA6P, ARG76A, ASN62A, ASN69A, ASP3P, ASP66A, ASP71A, GLN10P, GLN57A, GLN9A, GLU11A, GLU55A, GLY14P, GLY58A, ILE31A, ILE5P, ILE63A, ILE7A, LEU4P, LEU60A, LEU70A, LEU8P, LYS13P, LYS50A, LYS67A, LYS9P, MET73A, PHE12A, PHE22A, PHE24A, PHE32A, PHE48A, PHE51A, PHE54A, SER53A, THR12P, THR41A, TRP43A, TYR7P, VAL65A, VAL72A
• B-C: ALA30C, ALA49C, ALA73B, ALA91C, ARG29C, ARG72B, ARG80B, ARG90C, ASN44C, ASN63C, ASN82B, ASN96C, ASP76B, CYS79B, GLN32C, GLN70B, GLU66B, GLU66C, GLU69B, GLU74B, GLU84B, GLY51C, HIS81B, ILE85B, LEU48C, LEU68B, LEU89C, LYS53C, LYS65C, LYS71B, MET28C, PHE46C, PHE62C, PHE67B, PRO65B, SER50C, SER64C, SER67C, THR21B, THR25C, THR26C, THR27C, THR77B, THR92C, TYR47C, VAL31C, VAL78B
• B-D: ASN60B, ASN97D, ASP101D, GLN100D, GLN103D, GLN64B, GLN70B, GLU66B, GLU69B, GLU74B, GLY28D, HIS29D, LEU68B, LEU96D, LYS71B, PHE47B, PHE67B, PRO30D, PRO65B, SER63B, SER99D, THR102D, TRP61B, TRP98D, TYR104D, TYR30B
• B-P: ALA11P, ALA2P, ALA58B, ALA6P, ARG29B, ARG80B, ASN37B, ASN60B, ASN82B, ASN88B, ASP3P, ASP57B, ASP76B, CYS11B, CYS15B, CYS79B, GLN10P, GLN64B, GLN70B, GLU14B, GLU74B, GLU84B, GLU9B, GLY14P, GLY54B, HIS81B, ILE5P, ILE85B, LEU26B, LEU27B, LEU38B, LEU4P, LEU53B, LEU8B, LEU8P, LEU90B, LYS12B, LYS13P, LYS71B, LYS9P, PHE31B, PHE40B, PHE47B, PHE67B, PHE86B, PHE89B, PRO56B, SER13B, THR12P, THR77B, TRP61B, TYR10B, TYR30B, TYR32B, TYR7P, TYR83B, VAL28B, VAL75B, VAL78B
• C-D: ALA118C, ALA126D, ALA133D, ALA141D, ALA147D, ALA172C, ALA174C, ALA189D, ALA198D, ALA237D, ALA239D, ALA30C, ALA49C, ALA87C, ALA88C, ALA91C, ALA93D, ARG110D, ARG123C, ARG163C, ARG187D, ARG193D, ARG195D, ARG209D, ARG242D, ARG29C, ARG39C, ARG90C, ARG9D, ASN114C, ASN170C, ASN37C, ASN38D, ASN40D, ASN41D, ASN44C, ASN48D, ASN95C, ASN96C, ASN97D, ASP101D, ASP116C, ASP124C, ASP129C, ASP137C, ASP151C, ASP156C, ASP161C, ASP166C, ASP173D, ASP195C, ASP59D, CYS133C, CYS145D, CYS158C, CYS171D, CYS183C, CYS86C, CYS92D, GLN100D, GLN102C, GLN103D, GLN121C, GLN139D, GLN146C, GLN175D, GLN180D, GLN32C, GLN36C, GLN37D, GLN50D, GLN56D, GLN57D, GLU124D, GLU129D, GLU132D, GLU134D, GLU156D, GLU165D, GLU179D, GLU238D, GLU26D, GLU42D, GLY101C, GLY103C, GLY106D, GLY108D, GLY149D, GLY169D, GLY40C, GLY93C, GLY94C, HIS137D, HIS167D, ILE135D, ILE154C, ILE43C, ILE47D, ILE58D, LEU122C, LEU134C, LEU143D, LEU146D, LEU157D, LEU160C, LEU177D, LEU190D, LEU194D, LEU42C, LEU46D, LEU48C, LEU55D, LEU78C, LEU89C, LEU89D, LEU91D, LEU98C, LYS126C, LYS130C, LYS140D, LYS157C, LYS168C, LYS178D, LYS3D, LYS44D, LYS53C, LYS97C, MET162C, MET165C, MET28C, PHE100C, PHE105D, PHE128D, PHE135C, PHE138C, PHE167C, PHE197C, PHE198C, PHE208D, PHE33D, PHE34C, PHE43D, PHE45D, PHE46C, PHE49D, PHE85C, PRO107D, PRO117C, PRO130D, PRO174D, PRO176D, PRO181D, PRO199C, PRO201C, SER125C, SER127C, SER128C, SER131C, SER131D, SER136D, SER150C, SER158D, SER164C, SER168D, SER169C, SER171C, SER176C, SER186D, SER191D, SER192D, SER197D, SER200C, SER38C, SER41C, SER8C, SER95D, SER99D, THR102D, THR104C, THR136C, THR138D, THR142D, THR148D, THR155C, THR172D, THR196C, THR199D, THR83C, THR99C, TRP175C, TRP201D, TRP240D, TRP34D, TRP98D, TYR104D, TYR10D, TYR120C, TYR153C, TYR188D, TYR215D, TYR35D, TYR47C, TYR84C, VAL105C, VAL119C, VAL125D, VAL127D, VAL132C, VAL144C, VAL144D, VAL152C, VAL155D, VAL159C, VAL170D, VAL173C, VAL196D, VAL31C, VAL31D, VAL32D, VAL4D
• C-P: ALA30C, ALA6P, ALA91C, ARG29C, ARG90C, ASN95C, ASN96C, ASP3P, GLN10P, GLN32C, GLY93C, GLY94C, ILE5P, LEU4P, LEU89C, LEU8P, LEU98C, LYS97C, LYS9P, THR26C, THR27C, THR92C, TYR47C, TYR7P
• D-P: ALA11P, ASN48D, ASN51D, ASN97D, ASP101D, GLN100D, GLN103D, GLN10P, GLN50D, GLN56D, GLY14P, GLY28D, HIS29D, LEU55D, LEU8P, LEU96D, LYS13P, LYS9P, PHE33D, PRO30D, SER95D, SER99D, THR102D, THR12P, TRP98D, TYR7P, VAL31D