2CDE

structure and binding kinetics of three different human cd1d-alpha-galactosylceramide specific t cell receptors - inkt-tcr

• Total interactions analyzed: 15
• Total true interactions: 8
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 206
  • Norm. En. per Res.: -2.9531
• Hub Node: C(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	-36.4394	-26.9923	-459.534	-522.9657	204	31	11	21070	5	52	41
B-C	0.0	-10.2697	-8.4095	-18.6791	17	0	0	526	0	9	7
B-D	0.0	56.9606	-8.5275	48.4331	18	0	0	317	0	8	9
C-D	-55.2082	-39.6354	-460.121	-554.9647	206	35	11	21141	5	52	40
C-E	-23.2059	-2.8715	-129.361	-155.4384	87	50	1	8359	0	12	14
C-F	0.0	0.6746	-4.8235	-4.1489	22	0	0	629	0	2	4
D-E	0.0	0.0	-4.9296	-4.9296	24	0	0	672	0	3	4
E-F	-79.0285	-46.4249	-482.887	-608.3404	206	45	12	21561	7	50	41

Interface residues

• A-B: ALA101B, ALA122A, ALA127B, ALA134B, ALA142B, ALA148B, ALA176A, ALA178A, ALA183B, ALA190B, ALA199B, ALA238B, ALA240B, ALA93B, ARG101A, ARG106A, ARG111B, ARG127A, ARG167A, ARG188B, ARG194B, ARG196B, ARG243B, ARG34A, ARG42A, ARG95A, ASN174A, ASN181A, ASN32A, ASN59A, ASN97B, ASP120A, ASP128A, ASP133A, ASP141A, ASP155A, ASP160A, ASP165A, ASP170A, ASP174B, ASP31B, ASP39A, ASP94A, CYS137A, CYS146B, CYS187A, CYS92B, GLN104B, GLN125A, GLN140B, GLN150A, GLN176B, GLN181B, GLN38A, GLN38B, GLN6A, GLN7B, GLN89B, GLU103B, GLU125B, GLU130B, GLU133B, GLU135B, GLU180B, GLU239B, GLU43B, GLU57B, GLU96B, GLY100A, GLY105A, GLY107A, GLY107B, GLY109B, GLY150B, GLY170B, GLY41A, GLY43A, GLY59B, GLY96A, GLY99B, HIS138B, HIS168B, HIS45B, ILE136B, ILE158A, ILE49A, ILE89A, ILE98B, LEU102A, LEU126A, LEU138A, LEU144B, LEU147B, LEU164A, LEU178B, LEU191B, LEU195B, LEU33A, LEU44B, LEU46B, LEU47A, LEU91B, LEU99A, LYS130A, LYS134A, LYS141B, LYS152A, LYS161A, LYS172A, LYS179B, LYS32B, LYS57A, LYS58B, MET166A, MET169A, MET42B, MET50A, PHE104A, PHE106B, PHE129B, PHE139A, PHE142A, PHE151B, PHE171A, PHE191A, PHE201B, PHE52A, PRO108B, PRO121A, PRO131B, PRO175B, PRO177B, PRO182B, PRO40B, PRO44A, SER129A, SER131A, SER132A, SER132B, SER135A, SER137B, SER151A, SER154A, SER168A, SER169B, SER172B, SER173A, SER175A, SER180A, SER187B, SER192B, SER193B, SER198B, SER237B, SER31A, SER46A, SER53A, SER87A, SER93A, SER94B, SER95B, SER97A, THR100B, THR110B, THR139B, THR140A, THR143B, THR149B, THR159A, THR162A, THR173B, THR200B, THR40A, THR48A, THR51A, THR98A, TRP179A, TRP202B, TRP241B, TYR102B, TYR103A, TYR105B, TYR11B, TYR124A, TYR157A, TYR189B, TYR34B, TYR36A, TYR36B, TYR49B, TYR51B, TYR90B, VAL123A, VAL126B, VAL128B, VAL136A, VAL145B, VAL156A, VAL163A, VAL171B, VAL177A, VAL197B, VAL45A, VAL91A
• B-C: ASN181C, ASN221B, ASP133C, ASP222B, GLU220B, GLU223B, GLU80B, GLY17B, LYS130C, LYS134C, LYS182C, LYS19B, LYS230B, SER131C, SER183C, THR225B, TRP224B
• B-D: ALA229D, ARG228D, ASN120B, ASN185B, ASP117B, ASP186B, ASP227D, GLN226B, GLN234D, GLU116B, GLU125D, GLU223B, LYS119B, LYS230D, PRO84B, SER237D, THR225B, VAL236D
• C-D: ALA101D, ALA122C, ALA127D, ALA134D, ALA142D, ALA148D, ALA176C, ALA178C, ALA183D, ALA190D, ALA199D, ALA238D, ALA240D, ALA93D, ARG101C, ARG106C, ARG111D, ARG127C, ARG167C, ARG188D, ARG194D, ARG196D, ARG243D, ARG34C, ARG42C, ARG95C, ASN174C, ASN181C, ASN32C, ASN97D, ASP120C, ASP128C, ASP133C, ASP141C, ASP155C, ASP160C, ASP165C, ASP170C, ASP174D, ASP31D, ASP39C, ASP60D, ASP94C, CYS137C, CYS146D, CYS187C, CYS92D, GLN104D, GLN125C, GLN140D, GLN150C, GLN176D, GLN181D, GLN38C, GLN38D, GLN6C, GLN89D, GLU103D, GLU125D, GLU130D, GLU133D, GLU135D, GLU180D, GLU239D, GLU43D, GLU57D, GLU96D, GLY100C, GLY105C, GLY107C, GLY107D, GLY109D, GLY150D, GLY170D, GLY41C, GLY43C, GLY59D, GLY96C, GLY99D, HIS138D, HIS168D, HIS45D, HIS48D, ILE116C, ILE136D, ILE158C, ILE47D, ILE49C, ILE89C, ILE98D, LEU102C, LEU126C, LEU138C, LEU144D, LEU147D, LEU164C, LEU178D, LEU191D, LEU195D, LEU33C, LEU44D, LEU46D, LEU61D, LEU91D, LEU99C, LYS130C, LYS134C, LYS141D, LYS152C, LYS161C, LYS172C, LYS179D, LYS32D, LYS57C, LYS58D, MET166C, MET169C, MET42D, MET50C, PHE104C, PHE106D, PHE129D, PHE139C, PHE142C, PHE151D, PHE171C, PHE191C, PHE201D, PHE52C, PRO108D, PRO119C, PRO121C, PRO131D, PRO175D, PRO177D, PRO182D, PRO40D, PRO44C, SER129C, SER132C, SER132D, SER135C, SER137D, SER151C, SER154C, SER168C, SER169D, SER172D, SER173C, SER175C, SER180C, SER187D, SER192D, SER193D, SER198D, SER237D, SER31C, SER46C, SER53C, SER87C, SER93C, SER94D, SER95D, SER97C, THR100D, THR110D, THR139D, THR140C, THR143D, THR149D, THR159C, THR162C, THR173D, THR200D, THR40C, THR48C, THR51C, THR98C, TRP113C, TRP179C, TRP202D, TRP241D, TYR102D, TYR103C, TYR105D, TYR124C, TYR157C, TYR189D, TYR34D, TYR36C, TYR36D, TYR49D, TYR51D, VAL123C, VAL126D, VAL128D, VAL136C, VAL145D, VAL148C, VAL156C, VAL163C, VAL171D, VAL177C, VAL197D, VAL45C, VAL91C
• C-E: ARG106C, ARG106E, ASN18C, ASN18E, ASN24C, ASN24E, ASP115E, ASP143C, ASP143E, ASP153C, ASP153E, ASP155C, ASP155E, ASP160C, ASP160E, CYS19C, CYS19E, GLN109C, GLN109E, GLN145C, GLN145E, GLN150C, GLN150E, GLN22C, GLN22E, GLN3C, GLN6C, GLN6E, GLN72C, GLN9C, GLN9E, GLU15E, GLU5C, GLU5E, GLY107C, HIS76C, HIS76E, ILE116E, ILE12C, ILE12E, ILE13C, ILE13E, ILE158C, ILE158E, LEU110C, LEU110E, LEU11C, LEU11E, LEU14C, LEU14E, LEU21C, LEU21E, LYS152C, LYS152E, LYS17C, LYS17E, PRO114E, PRO119C, PRO119E, PRO8C, PRO8E, SER10C, SER10E, SER144C, SER144E, SER149C, SER149E, SER151C, SER151E, SER154C, SER154E, SER7C, SER7E, THR108C, THR108E, THR111C, THR111E, THR20C, THR20E, TRP113C, TRP113E, TYR157C, TYR157E, VAL112C, VAL112E, VAL156C, VAL156E
• C-F: ALA183F, ASN147C, ASN185F, ASN189C, ASN192C, ASN193C, ASP143C, ASP153C, GLN145C, GLN150C, GLN181F, GLU43F, GLY41F, LEU178F, LEU184F, LYS152C, LYS179F, MET42F, PRO182F, SER149C, SER151C, THR146C
• D-E: ALA183D, ASN147E, ASN185D, ASN189E, ASN192E, ASN193E, ASP143E, ASP153E, GLN145E, GLN150E, GLU43D, GLY41D, HIS45D, LEU178D, LEU184D, LYS152E, LYS179D, MET42D, PRO121E, PRO182D, PRO40D, SER149E, SER151E, THR146E
• E-F: ALA101F, ALA122E, ALA127F, ALA134F, ALA142F, ALA148F, ALA176E, ALA178E, ALA183F, ALA190F, ALA199F, ALA238F, ALA240F, ALA93F, ARG101E, ARG106E, ARG111F, ARG127E, ARG167E, ARG188F, ARG194F, ARG196F, ARG243F, ARG34E, ARG42E, ARG95E, ASN174E, ASN181E, ASN32E, ASN59E, ASN97F, ASP120E, ASP128E, ASP133E, ASP141E, ASP155E, ASP160E, ASP165E, ASP170E, ASP174F, ASP31F, ASP39E, ASP60F, ASP94E, CYS137E, CYS146F, CYS92F, GLN104F, GLN125E, GLN140F, GLN150E, GLN176F, GLN181F, GLN38E, GLN38F, GLN6E, GLN7F, GLN89F, GLU103F, GLU125F, GLU130F, GLU133F, GLU135F, GLU180F, GLU239F, GLU43F, GLU57F, GLU96F, GLY100E, GLY105E, GLY107E, GLY107F, GLY109F, GLY150F, GLY170F, GLY41E, GLY43E, GLY59F, GLY96E, GLY99F, HIS138F, HIS168F, HIS45F, ILE136F, ILE158E, ILE49E, ILE89E, ILE98F, LEU102E, LEU126E, LEU138E, LEU144F, LEU147F, LEU164E, LEU178F, LEU191F, LEU195F, LEU33E, LEU44F, LEU46F, LEU47E, LEU61F, LEU91F, LEU99E, LYS130E, LYS134E, LYS141F, LYS152E, LYS161E, LYS172E, LYS179F, LYS32F, LYS57E, LYS58F, MET166E, MET169E, MET42F, MET50E, PHE104E, PHE106F, PHE129F, PHE139E, PHE142E, PHE151F, PHE171E, PHE191E, PHE201F, PHE52E, PRO108F, PRO121E, PRO131F, PRO175F, PRO177F, PRO182F, PRO40F, PRO44E, SER129E, SER131E, SER132E, SER132F, SER135E, SER137F, SER151E, SER154E, SER168E, SER169F, SER172F, SER173E, SER175E, SER180E, SER187F, SER192F, SER193F, SER198F, SER237F, SER31E, SER46E, SER53E, SER87E, SER93E, SER94F, SER95F, SER97E, THR100F, THR110F, THR139F, THR140E, THR143F, THR149F, THR159E, THR162E, THR173F, THR200F, THR40E, THR48E, THR51E, THR98E, TRP113E, TRP179E, TRP202F, TRP241F, TYR102F, TYR103E, TYR105F, TYR11F, TYR124E, TYR157E, TYR189F, TYR34F, TYR36E, TYR36F, TYR49F, TYR51F, VAL123E, VAL126F, VAL128F, VAL136E, VAL145F, VAL148E, VAL156E, VAL163E, VAL171F, VAL177E, VAL197F, VAL45E, VAL91E