3RDT

crystal structure of 809.b5 tcr complexed with mhc class ii i-ab/3k peptide

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 219
  • Norm. En. per Res.: -6.0282
• Hub Node: B(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
B-C	-25.2516	-14.1619	-113.681	-153.0945	43	4	3	3565	2	9	11
B-A	-89.3796	-87.4039	112.35	-64.4335	205	38	16	22438	13	47	44
B-D	-17.4876	18.7578	-59.8749	-58.6048	34	4	0	2169	0	9	7
C-A	0.0	3.223	-9.2586	-6.0356	15	0	0	556	0	3	3
C-D	-271.4794	-170.628	-878.059	-1320.1663	219	43	28	33115	13	59	56
A-D	-16.3203	-34.0773	-28.5237	-78.9213	29	0	0	1374	4	20	19

Interface residues

• B-C: ALA50B, ALA64C, ARG66B, ASN26B, ASN28B, ASN29B, ASN62C, ASN69C, ASP18C, ASP55C, ASP93B, GLN57C, GLN61C, GLN69B, GLU54B, GLY49B, GLY51B, GLY56B, GLY58C, GLY59C, GLY96B, HIS68C, ILE63C, LEU36C, LEU60C, LYS38C, LYS39C, LYS55B, LYS67C, PHE54C, PHE94B, PRO56C, SER11C, SER47B, SER52B, THR53B, TRP95B, TYR22C, TYR31B, TYR46B, TYR48B, VAL65C, VAL66C
• B-A: ALA103B, ALA119A, ALA122B, ALA129B, ALA137B, ALA143B, ALA173A, ALA175A, ALA178B, ALA185B, ALA194B, ALA233B, ALA235B, ALA44A, ALA48A, ALA90B, ALA91A, ALA96A, ARG106B, ARG124A, ARG164A, ARG183B, ARG189B, ARG191B, ARG238B, ARG42B, ARG50A, ARG7B, ARG98A, ASN115A, ASN171A, ASN178A, ASN29B, ASP117A, ASP125A, ASP130A, ASP138A, ASP150A, ASP152A, ASP157A, ASP162A, ASP167A, ASP169B, ASP36B, ASP57B, ASP93B, ASP97A, ASP97B, CYS134A, CYS141B, CYS159A, CYS167B, CYS89B, CYS90A, GLN106A, GLN122A, GLN135B, GLN147A, GLN171B, GLN176B, GLN35B, GLN37A, GLN4B, GLN5A, GLN8A, GLU120B, GLU125B, GLU128B, GLU130B, GLU175B, GLU234B, GLU41A, GLU54B, GLY102A, GLY102B, GLY104A, GLY104B, GLY145B, GLY165B, GLY38B, GLY40A, GLY40B, GLY42A, GLY56B, GLY92B, GLY95A, GLY96B, HIS133B, HIS163B, HIS39B, ILE108A, ILE131B, ILE155A, ILE44B, ILE58B, LEU123A, LEU135A, LEU139B, LEU142B, LEU161A, LEU173B, LEU186B, LEU190B, LEU41B, LEU43B, LEU45A, LEU46A, LEU99A, LEU99B, LYS103A, LYS127A, LYS131A, LYS136B, LYS158A, LYS169A, LYS174B, LYS55B, LYS94A, MET163A, MET166A, PHE101A, PHE101B, PHE124B, PHE136A, PHE139A, PHE168A, PHE196B, PHE198A, PHE199A, PHE204B, PHE38A, PHE88B, PHE89A, PHE94B, PRO118A, PRO126B, PRO170B, PRO172B, PRO177B, PRO200A, PRO33A, PRO39A, PRO43A, PRO59B, SER126A, SER127B, SER128A, SER129A, SER132A, SER132B, SER148A, SER151A, SER164B, SER165A, SER170A, SER172A, SER177A, SER182B, SER187B, SER188B, SER193B, SER201A, SER232B, SER47B, SER91B, SER93A, THR100A, THR134B, THR137A, THR138B, THR144B, THR156A, THR168B, THR195B, THR197A, THR37B, THR87A, THR98B, TRP176A, TRP197B, TRP236B, TRP95B, TYR100B, TYR121A, TYR154A, TYR184B, TYR31A, TYR31B, TYR33B, TYR35A, TYR46B, TYR48B, VAL120A, VAL121B, VAL123B, VAL133A, VAL140B, VAL145A, VAL153A, VAL160A, VAL166B, VAL174A, VAL192B, VAL2B, VAL86B
• B-D: ALA-15D, ALA-18D, ALA-20D, ARG70D, ASN-17D, ASN25B, ASN26B, ASN28B, ASN29B, ASP-13D, ASP93B, ASP97B, GLN-22D, GLN64D, GLN69B, GLU66D, GLU69D, GLU74D, GLY92B, GLY96B, HIS27B, ILE67D, LYS-16D, LYS-19D, LYS-21D, PHE11D, PHE94B, PRO65D, THR71D, THR98B, TRP95B, TYR100B, TYR48B, TYR60D
• C-A: ALA96A, ARG98A, ASN62C, ASP55C, ASP97A, GLN57C, GLN61C, GLY58C, GLY59C, GLY95A, LEU60C, LYS94A, PHE54C, PRO56C, SER53C
• C-D: ALA-15D, ALA-18D, ALA-20D, ALA-23D, ALA126D, ALA2C, ALA52C, ALA58D, ALA64C, ALA82C, ALA86C, ARG141C, ARG150D, ARG23D, ARG25D, ARG29D, ARG34D, ARG39D, ARG55D, ARG70D, ARG76C, ARG80D, ARG93D, ARG94D, ASN-17D, ASN103C, ASN111C, ASN140C, ASN151D, ASN19D, ASN33D, ASN62C, ASN69C, ASN78C, ASN82D, ASN84C, ASN99D, ASP-13D, ASP122D, ASP142C, ASP153D, ASP27C, ASP29C, ASP3C, ASP55C, ASP57D, CYS118D, CYS15D, CYS79D, GLN-22D, GLN101C, GLN10D, GLN14C, GLN157D, GLN21C, GLN50C, GLN57C, GLN61C, GLU-24D, GLU14D, GLU1C, GLU25C, GLU30C, GLU35D, GLU36D, GLU47C, GLU52D, GLU74D, GLU84D, GLU85C, GLU87D, GLU96D, GLY13D, GLY152D, GLY17C, GLY20C, GLY20D, GLY28C, GLY49C, GLY54D, GLY58C, GLY59C, GLY6C, GLY71C, GLY85D, GLY9C, HIS146C, HIS4C, HIS68C, HIS6D, HIS81D, HIS89D, ILE0C, ILE102D, ILE106C, ILE10C, ILE112C, ILE149D, ILE19C, ILE24D, ILE31D, ILE63C, LEU104D, LEU148C, LEU159D, LEU31C, LEU45C, LEU51C, LEU53D, LEU60C, LEU70C, LEU73C, LEU92D, LEU95D, LEU98C, LYS-16D, LYS-19D, LYS-21D, LYS67C, LYS75C, LYS94C, MET12D, MET44C, PHE-25D, PHE108C, PHE113C, PHE11D, PHE123D, PHE138C, PHE145C, PHE156D, PHE17D, PHE24C, PHE26C, PHE32C, PHE48C, PHE54C, PHE7D, PHE92C, PRO114C, PRO115C, PRO125D, PRO16C, PRO46C, PRO56C, PRO56D, PRO81C, PRO86D, PRO93C, PRO96C, SER103D, SER119D, SER11C, SER136C, SER144C, SER149C, SER15C, SER53C, SER77C, SER79C, SER91D, SER95C, THR104C, THR121D, THR135C, THR146D, THR155D, THR18D, THR21D, THR23C, THR28D, THR41C, THR51D, THR74C, THR77D, THR7C, THR80C, THR83C, THR88D, THR90C, THR90D, TRP154D, TRP168C, TRP43C, TRP61D, TYR124D, TYR133C, TYR13C, TYR143C, TYR150C, TYR16D, TYR22C, TYR26D, TYR30D, TYR32D, TYR37D, TYR60D, TYR83D, TYR8C, TYR9D, VAL-14D, VAL100D, VAL101D, VAL116C, VAL117D, VAL120D, VAL12C, VAL139C, VAL27D, VAL34C, VAL38D, VAL50D, VAL5C, VAL65C, VAL66C, VAL72C, VAL78D, VAL8D, VAL97C
• A-D: ALA-23D, ALA28A, ALA73D, ALA96A, ARG50A, ARG70D, ASN26A, ASP30A, ASP76D, ASP97A, GLN-22D, GLU-24D, GLU66D, GLU69D, GLU74D, GLY95A, HIS81D, LYS-19D, LYS-21D, LYS94A, PHE-25D, PHE29A, SER27A, SER51A, SER93A, THR77D, TYR31A, VAL52A, VAL78D