3QIU

crystal structure of the 226 tcr in complex with mcc/i-ek

• Total interactions analyzed: 10
• Total true interactions: 10
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 198
  • Norm. En. per Res.: -5.1748
• 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	-184.0415	-107.2217	-733.341	-1024.6042	198	32	11	28251	11	77	66
A-C	0.0	-4.5006	-7.7902	-12.2908	17	0	0	581	0	2	1
A-D	-9.5927	-15.2483	-43.6495	-68.4906	32	2	2	2058	2	2	4
A-E	-61.1815	2.8091	-192.338	-250.7104	50	10	5	6587	0	8	5
B-C	-31.2427	-3.7996	-97.7398	-132.782	46	6	2	4430	2	18	18
B-D	-11.8754	18.4409	-58.1588	-51.5934	24	6	1	2096	0	3	5
B-E	-32.6711	-28.882	-134.272	-195.8251	59	7	4	5294	3	8	8
C-D	-77.7836	-32.2338	208.685	98.6677	210	26	16	23087	6	44	37
C-E	-18.2936	-9.7155	-58.658	-86.6671	20	6	0	2136	2	2	2
D-E	-28.4066	0.0	-69.7903	-98.1969	27	5	1	2273	0	3	1

Interface residues

• A-B: ALA10A, ALA49A, ALA49B, ALA52A, ALA58B, ALA68A, ALA83A, ARG140A, ARG146A, ARG149B, ARG19A, ARG23B, ARG25B, ARG29B, ARG39B, ARG44A, ARG4B, ARG55B, ARG76A, ARG80B, ARG93B, ARG94A, ARG94B, 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, CB8.4262338.97045, CYS117B, CYS11B, CYS15B, CYS79B, GLN156B, GLN22B, GLN9A, GLU11A, GLU14B, GLU171A, GLU21A, GLU30A, GLU35B, GLU36B, GLU3A, GLU3A5, GLU47A, GLU4A, GLU52B, GLU59B, GLU75A, GLU84B, GLU9B, GLY125B, GLY151B, GLY169A, GLY20A, GLY20B, GLY28A, GLY54B, HIS143A, HIS149A, HIS167A, HIS16B, HIS5A, HIS81B, ILE104A, ILE106A, ILE31A, ILE63A, ILE7A, ILE85B, ILE8A, LEU138A, LEU144A, LEU14A, LEU158B, LEU15A, LEU170A, LEU26B, LEU27B, LEU34B, LEU38B, LEU45A, LEU53B, LEU70A, LEU8B, LEU90B, LEU92A, LYS12B, LYS147A, LYS18A, 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: ALA59A, ALA61A, ARG29C, ASN62A, GLN57A, GLN94C, GLN9A, GLU55A, GLY58A, GLY93C, LYS95C, PHE54A, PRO90C, SER53A, SER91C, SER92C, VAL65A
• A-D: ALA56A, ALA61A, ALA64A, ALA68A, ALA99D, ASN48D, ASN51D, ASN62A, ASN69A, ASN97D, ASN98D, ASP66A, GLN50D, GLN52D, GLN56D, GLN57A, GLN57D, GLU53D, GLU55A, GLY58A, ILE58D, ILE63A, LEU55D, LEU60A, LYS67A, PHE45D, PRO30D, TYR13A, VAL31D, VAL54D, VAL65A, VAL72A
• A-E: ALA11E, ALA2E, ALA49A, ALA52A, ALA56A, ALA59A, ALA61A, ALA64A, ALA68A, ALA6E, ARG76A, ASN62A, ASN69A, ASP3E, ASP66A, ASP71A, GLN10E, GLN57A, GLN9A, GLU11A, GLU55A, GLY14E, GLY58A, ILE31A, ILE5E, ILE63A, ILE7A, LEU4E, LEU60A, LEU70A, LEU8E, LYS13E, LYS50A, LYS67A, LYS9E, MET73A, PHE12A, PHE22A, PHE24A, PHE32A, PHE48A, PHE51A, PHE54A, SER53A, THR12E, THR41A, TRP43A, TYR7E, VAL65A, VAL72A
• B-C: ALA30C, ALA49C, ALA73B, ARG29C, ARG67C, ARG72B, ARG80B, ASN82B, ASP63C, ASP76B, CYS79B, GLN32C, GLN70B, GLN94C, GLU66B, GLU66C, GLU69B, GLU74B, GLU84B, GLU89C, GLY51C, HIS81B, ILE85B, LEU48C, LEU68B, LYS53C, LYS65C, LYS71B, MET28C, PHE62C, PHE67B, PRO65B, PRO90C, SER50C, SER64C, SER91C, SER92C, THR21B, THR25C, THR26C, THR27C, THR52C, THR77B, TYR47C, VAL31C, VAL78B
• B-D: ALA99D, ASN100D, ASN60B, ASN97D, ASN98D, ASP102D, GLN64B, GLN70B, GLU66B, GLU69B, GLU74B, HIS29D, LEU68B, LEU96D, LYS71B, PHE47B, PHE67B, PRO65B, SER101D, SER63B, SER95D, TRP61B, TYR103D, TYR30B
• B-E: ALA11E, ALA2E, ALA58B, ALA6E, ARG29B, ARG80B, ASN37B, ASN60B, ASN82B, ASN88B, ASP3E, ASP57B, ASP76B, CYS11B, CYS15B, CYS79B, GLN10E, GLN64B, GLN70B, GLU14B, GLU74B, GLU84B, GLU9B, GLY14E, GLY54B, HIS81B, ILE5E, ILE85B, LEU26B, LEU27B, LEU38B, LEU4E, LEU53B, LEU8B, LEU8E, LEU90B, LYS12B, LYS13E, LYS71B, LYS9E, PHE31B, PHE40B, PHE47B, PHE67B, PHE86B, PHE89B, PRO56B, SER13B, THR12E, THR77B, TRP61B, TYR10B, TYR30B, TYR32B, TYR7E, TYR83B, VAL28B, VAL75B, VAL78B
• C-D: ALA116C, ALA126D, ALA133D, ALA141D, ALA147D, ALA170C, ALA172C, ALA189D, ALA198D, ALA237D, ALA239D, ALA30C, ALA49C, ALA87C, ALA88C, ALA93D, ALA99D, ARG110D, ARG121C, ARG161C, ARG187D, ARG193D, ARG195D, ARG242D, ARG29C, ARG39C, ARG9D, ASN100D, ASN168C, ASN37C, ASN38D, ASN40D, ASN41D, ASN44C, ASN48D, ASN97D, ASN98D, ASP102D, ASP114C, ASP122C, ASP127C, ASP135C, ASP149C, ASP154C, ASP159C, ASP173D, CYS131C, CYS145D, CYS156C, CYS171D, CYS86C, CYS92D, GLN100C, GLN119C, GLN139D, GLN144C, GLN175D, GLN180D, GLN32C, GLN36D, GLN37D, GLN50D, GLN56D, GLN57D, GLN6D, GLN94C, GLU124D, GLU129D, GLU132D, GLU134D, GLU156D, GLU165D, GLU179D, GLU238D, GLU26D, GLU42D, GLU89C, GLY101C, GLY106D, GLY108D, GLY149D, GLY169D, GLY40C, GLY93C, GLY99C, HIS137D, HIS167D, ILE103C, ILE135D, ILE152C, ILE43C, ILE47D, ILE58D, LEU120C, LEU132C, LEU143D, LEU146D, LEU157D, LEU158C, LEU177D, LEU190D, LEU194D, LEU42C, LEU46D, LEU48C, LEU55D, LEU78C, LEU89D, LEU91D, LEU96C, LYS105C, LYS124C, LYS128C, LYS140D, LYS155C, LYS166C, LYS178D, LYS36C, LYS39D, LYS3D, LYS44D, LYS53C, LYS95C, MET160C, MET163C, MET28C, PHE105D, PHE128D, PHE133C, PHE136C, PHE165C, PHE200D, PHE33D, PHE34C, PHE43D, PHE45D, PHE46C, PHE49D, PHE85C, PHE98C, PRO113C, PRO115C, PRO130D, PRO174D, PRO176D, PRO181D, PRO90C, SER101D, SER107D, SER123C, SER125C, SER126C, SER129C, SER131D, SER136D, SER148C, SER158D, SER162C, SER167C, SER168D, SER169C, SER174C, SER186D, SER191D, SER192D, SER197D, SER236D, SER38C, SER41C, SER91C, SER94D, SER95D, THR102C, THR104D, THR134C, THR138D, THR142D, THR148D, THR153C, THR172D, THR199D, THR83C, TRP159D, TRP173C, TRP201D, TRP240D, TYR103D, TYR10D, TYR118C, TYR151C, TYR188D, TYR35D, TYR47C, TYR84C, VAL117C, VAL125D, VAL127D, VAL130C, VAL144D, VAL150C, VAL155D, VAL157C, VAL166D, VAL170D, VAL171C, VAL196D, VAL31C, VAL31D, VAL4D, VAL97C
• C-E: ALA6E, ARG29C, ARG67C, ASP3E, GLN10E, GLN94C, GLU89C, GLY93C, ILE5E, LEU4E, LEU8E, LEU96C, LYS95C, LYS9E, PRO90C, SER91C, SER92C, THR26C, THR27C, TYR7E
• D-E: ALA11E, ALA99D, ASN100D, ASN48D, ASN51D, ASN97D, ASN98D, ASP102D, GLN10E, GLN50D, GLN56D, GLY14E, GLY28D, HIS29D, LEU55D, LEU8E, LEU96D, LYS13E, LYS9E, PHE33D, PRO30D, SER101D, SER95D, THR12E, TYR103D, TYR7E, VAL31D