1NFD

an alpha-beta t cell receptor (tcr) heterodimer in complex with an anti-tcr fab fragment derived from a mitogenic antibody

• Total interactions analyzed: 28
• Total true interactions: 13
• Strongest Interaction:
  • Chains: B-F
  • Int. Res.: 35
  • Norm. En. per Res.: -5.7989
• Hub Node: B(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	-134.6316	-34.2931	227.616	58.6914	215	73	14	22972	10	50	42
A-C	0.0	0.0	-0.1459	-0.1459	4	0	0	32	0	0	0
A-D	-45.293	55.3313	-22.4211	-12.3828	52	27	0	4673	0	21	22
B-C	-9.6278	41.3081	-90.9598	-59.2795	55	10	1	3771	0	14	19
B-D	-11.7866	16.6564	-58.4505	-53.5807	48	10	0	3194	0	15	8
B-E	-47.3386	-26.1817	-107.502	-181.0223	52	9	0	4701	5	18	21
B-F	-53.9801	-29.5861	-119.396	-202.9622	35	19	0	4020	2	12	14
C-D	-69.4898	-41.8471	203.587	92.2502	212	68	13	22769	10	46	42
D-E	0.0	0.0	-0.0051	-0.0051	2	0	0	6	0	1	0
D-G	-11.9434	-18.8491	-87.4793	-118.2718	44	10	0	3686	3	11	13
D-H	-12.2095	-9.1517	-89.4879	-110.8491	39	15	0	3711	1	11	10
E-F	-15.8822	6.1074	358.307	348.5323	193	29	11	17757	2	25	26
G-H	-15.9943	26.3941	373.083	383.4829	194	39	11	17749	2	27	27

Interface residues

• A-B: ALA108A, ALA124A, ALA135B, ALA143B, ALA149B, ALA172A, ALA178B, ALA180A, ALA182A, ALA200B, ALA204A, ALA239B, ALA241B, ALA245B, ALA31A, ALA42A, ALA86A, ALA91A, ALA93B, ARG111A, ARG113B, ARG134A, ARG150B, ARG195B, ARG197B, ARG244B, ARG97B, ARG9B, ASN101A, ASN120A, ASN139B, ASN178A, ASN185A, ASN31B, ASN40A, ASP100B, ASP132A, ASP137A, ASP145A, ASP155B, ASP164A, ASP169A, ASP175B, ASP210A, ASP246B, ASP56B, CYS141A, CYS147B, CYS213A, CYS247B, CYS92B, GLN106B, GLN127A, GLN141B, GLN177B, GLN37A, GLN37B, GLN44A, GLN48B, GLN5A, GLN6B, GLU105B, GLU122A, GLU131B, GLU136B, GLU158B, GLU167B, GLU181B, GLU240B, GLU41A, GLU42B, GLU54B, GLU94A, GLY100A, GLY107A, GLY109A, GLY109B, GLY111B, GLY151B, GLY159A, GLY171B, GLY179A, GLY40B, GLY58B, GLY99A, GLY99B, HIS10B, HIS156B, HIS169B, HIS217B, ILE118A, ILE137B, ILE162A, ILE181A, ILE30A, LEU112A, LEU128A, LEU129B, LEU140A, LEU142A, LEU145B, LEU148B, LEU159B, LEU168A, LEU192B, LEU196B, LEU39A, LEU39B, LEU43B, LEU47A, LEU87A, LEU92A, LYS103A, LYS113A, LYS126B, LYS129A, LYS134B, LYS140B, LYS142B, LYS154A, LYS165A, LYS171A, LYS176A, LYS180B, LYS41B, LYS44B, LYS48A, LYS57B, MET170A, MET89B, PHE106A, PHE108B, PHE130B, PHE143A, PHE146A, PHE161A, PHE202B, PHE32A, PHE33A, PHE45B, PHE59B, PHE91B, PRO110B, PRO121A, PRO123A, PRO132B, PRO133A, PRO176B, PRO207A, PRO212A, PRO43A, SER128B, SER133B, SER135A, SER138A, SER158A, SER170B, SER173B, SER175A, SER177A, SER182B, SER184A, SER191B, SER193B, SER194B, SER199B, SER208A, SER209A, SER238B, SER49A, SER50A, SER93A, SER94B, SER95B, THR110A, THR139A, THR144A, THR144B, THR155A, THR160A, THR163A, THR166A, THR174B, THR38B, TRP183A, TRP203B, TRP242B, TRP98B, TYR102A, TYR104A, TYR107B, TYR126A, TYR179B, TYR190B, TYR206A, TYR35A, TYR35B, TYR38A, TYR50B, TYR88A, TYR89A, VAL105A, VAL125A, VAL127B, VAL146B, VAL157B, VAL167A, VAL168B, VAL172B, VAL198B, VAL211A, VAL33B, VAL3A, VAL45A, VAL4B
• A-C: LYS48A, LYS48C, LYS54C, TYR102A
• A-D: ALA31A, ALA42A, ARG55A, ARG97D, ASN31D, ASP100D, ASP1D, ASP71D, ASP72D, GLN44A, GLN59A, GLN69D, GLN81A, GLU105D, GLU41A, GLU51D, GLU54D, GLU57A, GLY28D, GLY61A, HIS29D, HIS58A, ILE26D, LEU46A, LEU47A, LEU96D, LYS48A, LYS52D, LYS54A, PHE32A, PHE33A, PHE62A, PHE70D, PHE73A, PRO25D, PRO43A, SER27D, SER2D, SER30D, SER49A, SER50A, SER95D, THR51A, THR56A, TRP34A, TRP98D, TYR35A, TYR38A, TYR50D, TYR73D, VAL36A, VAL45A
• B-C: ALA42C, ALA64C, ARG55C, ARG97B, ASN31B, ASP100B, ASP1B, ASP71B, ASP72B, GLN44C, GLN59C, GLN69B, GLN81C, GLU105B, GLU41C, GLU51B, GLU57C, GLY28B, GLY3B, GLY61C, GLY99B, HIS29B, HIS58C, HIS63C, HIS74B, ILE26B, LEU46C, LEU47C, LEU96B, LYS48C, LYS52B, LYS54C, PHE32C, PHE33C, PHE62C, PHE70B, PHE73C, PRO25B, PRO43C, SER27B, SER2B, SER30B, SER49C, SER50C, SER95B, THR56C, TRP34C, TRP98B, TYR35C, TYR38C, TYR50B, TYR73B, VAL32B, VAL36C, VAL45C
• B-D: ALA93B, ARG97B, ARG97D, ARG9B, ARG9D, ASP100B, ASP100D, ASP1B, ASP1D, GLN106B, GLN106D, GLU105B, GLU105D, GLU221B, GLU221D, GLY109B, GLY109D, GLY28B, GLY28D, GLY3B, GLY3D, GLY99B, HIS29B, HIS29D, ILE26B, ILE26D, LEU96B, LEU96D, LYS166B, LYS166D, PHE108B, PHE108D, PRO110B, PRO110D, SER27B, SER27D, SER2B, SER2D, SER94B, SER94D, SER95B, SER95D, TYR107B, TYR107D, VAL4B, VAL4D, VAL5B, VAL5D
• B-E: ALA33E, ALA71E, ARG120B, ARG18B, ASN121B, ASN31E, ASN52E, ASN95E, ASP118B, ASP223B, ASP51E, ASP94E, ASP95E, GLN27E, GLU117B, GLU14B, GLU221B, GLU222B, GLU227B, GLY16B, GLY17B, GLY228B, GLY68E, GLY93E, LEU116B, LEU119B, LEU219B, LEU28E, LEU89E, LEU96E, LYS13B, LYS15B, LYS224B, LYS231B, LYS30E, LYS53E, MET50E, PHE32E, PRO226B, PRO29E, SER220B, SER67E, SER90E, SER91E, THR66E, THR69E, THR70E, TRP225B, TYR34E, TYR49E, TYR92E, VAL97E
• B-F: ALA95F, ARG120B, ARG50F, ARG94F, ARG97F, ASN121B, ASN52F, ASN53F, ASP118B, ASP31F, ASP99F, GLU227B, GLY228B, GLY96F, HIS100F, LEU119B, LYS231B, LYS52F, PHE100F, PHE153B, PHE32F, PHE98F, PRO124B, PRO226B, PRO230B, PRO232B, PRO52F, SER229B, THR123B, TRP225B, TRP33F, TRP47F, TYR187B, TYR35F, VAL122B
• C-D: ALA108C, ALA124C, ALA135D, ALA138D, ALA143D, ALA149D, ALA172C, ALA178D, ALA180C, ALA182C, ALA200D, ALA204C, ALA239D, ALA241D, ALA245D, ALA31C, ALA42C, ALA86C, ALA91C, ALA93D, ARG111C, ARG113D, ARG134C, ARG150D, ARG195D, ARG197D, ARG244D, ARG97D, ARG9D, ASN101C, ASN120C, ASN139D, ASN178C, ASN185C, ASN208D, ASN31D, ASN40C, ASP100D, ASP132C, ASP137C, ASP145C, ASP164C, ASP169C, ASP174C, ASP175D, ASP210C, ASP246D, ASP56D, CYS141C, CYS147D, CYS213C, CYS247D, CYS92D, GLN106D, GLN127C, GLN141D, GLN177D, GLN36D, GLN37C, GLN37D, GLN44C, GLN48D, GLN6D, GLU105D, GLU122C, GLU131D, GLU136D, GLU158D, GLU181D, GLU240D, GLU41C, GLU42D, GLU94C, GLY100C, GLY107C, GLY109C, GLY109D, GLY111D, GLY151D, GLY159C, GLY171D, GLY179C, GLY40D, GLY58D, GLY99C, GLY99D, HIS10D, HIS169D, HIS217D, ILE118C, ILE137D, ILE162C, ILE181C, ILE30C, LEU112C, LEU128C, LEU129D, LEU140C, LEU142C, LEU145D, LEU148D, LEU159D, LEU168C, LEU192D, LEU196D, LEU39C, LEU43D, LEU87C, LEU92C, LYS103C, LYS113C, LYS126D, LYS129C, LYS134D, LYS140D, LYS142D, LYS154C, LYS165C, LYS171C, LYS176C, LYS180D, LYS41D, LYS44D, LYS48C, LYS57D, MET170C, MET173C, MET89D, PHE106C, PHE108D, PHE130D, PHE143C, PHE146C, PHE161C, PHE202D, PHE32C, PHE33C, PHE45D, PHE91D, PRO110D, PRO121C, PRO123C, PRO132D, PRO133C, PRO176D, PRO207C, PRO212C, PRO43C, SER128D, SER133D, SER135C, SER138C, SER158C, SER170D, SER173D, SER175C, SER177C, SER184C, SER191D, SER193D, SER194D, SER199D, SER208C, SER209C, SER238D, SER50C, SER85C, SER93C, SER94D, SER95D, THR110C, THR139C, THR144C, THR144D, THR155C, THR160C, THR163C, THR166C, THR174D, THR201D, THR205C, THR38D, TRP183C, TRP203D, TRP242D, TRP98D, TYR102C, TYR104C, TYR107D, TYR126C, TYR179D, TYR190D, TYR206C, TYR35C, TYR35D, TYR38C, TYR50D, TYR88C, TYR89C, VAL105C, VAL125C, VAL127D, VAL146D, VAL157D, VAL167C, VAL168D, VAL172D, VAL198D, VAL211C, VAL33D, VAL45C, VAL4D
• D-E: LYS166D, LYS30E
• D-G: ALA33G, ALA71G, ARG120D, ASN121D, ASN31G, ASN52G, ASN95G, ASP118D, ASP223D, ASP51G, ASP95G, GLN27G, GLU117D, GLU14D, GLU221D, GLU222D, GLU227D, GLY228D, GLY68G, LEU119D, LEU219D, LEU28G, LEU89G, LEU96G, LYS15D, LYS224D, LYS231D, LYS30G, LYS53G, MET50G, PHE32G, PRO226D, PRO230D, PRO29G, SER229D, SER90G, SER91G, THR66G, THR69G, TRP225D, TYR34G, TYR49G, TYR92G, VAL97G
• D-H: ALA95H, ARG120D, ARG50H, ARG94H, ARG97H, ASN121D, ASN52H, ASN53H, ASP118D, ASP31H, ASP99H, GLU227D, GLY151D, GLY228D, GLY96H, HIS100H, LEU119D, LYS126D, LYS231D, LYS52H, PHE100H, PHE152D, PHE153D, PHE32H, PHE98H, PRO124D, PRO154D, PRO226D, PRO230D, PRO232D, PRO52H, SER189D, SER229D, THR123D, TRP225D, TRP33H, TYR187D, TYR35H, VAL122D
• E-F: ALA125F, ALA127F, ALA130E, ALA212E, ALA33E, ALA40F, ALA60F, ALA85E, ALA95F, ARG126E, ARG191E, ARG228F, ARG38F, ARG50F, ARG64F, ARG94F, ARG97F, ASN137E, ASN172E, ASN43E, ASN95E, ASP101F, ASP129F, ASP136F, ASP138E, ASP41E, ASP61F, ASP94E, ASP95E, ASP99F, CYS128F, CYS134E, CYS142F, CYS214E, CYS88E, GLN103E, GLN105F, GLN167E, GLN171E, GLN37E, GLN38E, GLN39F, GLN6E, GLU123E, GLU124E, GLU150F, GLU213E, GLU226F, GLU46F, GLU58F, GLY101E, GLY104F, GLY106F, GLY141F, GLY158E, GLY169F, GLY42F, GLY44F, GLY49F, GLY93E, GLY99E, HIS100F, HIS172F, HIS179F, ILE225F, ILE44E, ILE48E, ILE58E, ILE89F, LEU124F, LEU125E, LEU132E, LEU135E, LEU140F, LEU143F, LEU178F, LEU179E, LEU181E, LEU187F, LEU209E, LEU215E, LEU45E, LEU45F, LEU46E, LEU47E, LEU89E, LEU96E, LYS114E, LYS129E, LYS145F, LYS160E, LYS163E, LYS166E, LYS221F, LYS222F, LYS42E, LYS43F, LYS52F, LYS53E, MET108F, MET174E, MET34F, MET50E, PHE100F, PHE118E, PHE139E, PHE174F, PHE32E, PHE36E, PHE98E, PHE98F, PRO119E, PRO120E, PRO122E, PRO123F, PRO126F, PRO151F, PRO164E, PRO175F, PRO211E, PRO41F, PRO55E, SER100E, SER120F, SER121E, SER130F, SER133F, SER165E, SER168F, SER176E, SER176F, SER177E, SER180E, SER180F, SER186F, SER188F, SER189F, SER190F, SER208E, SER210E, SER62F, SER90E, SER91E, THR116E, THR127E, THR131E, THR131F, THR132F, THR137F, THR139F, THR161E, THR162E, THR167F, THR173F, THR175E, THR192F, THR57F, THR93F, TRP103F, TRP157F, TRP186E, TRP33F, TRP35E, TRP36F, TRP47F, TYR102F, TYR122F, TYR147F, TYR173E, TYR178E, TYR2E, TYR34E, TYR35F, TYR49E, TYR59F, TYR86E, TYR87E, TYR91F, TYR92E, VAL115E, VAL117E, VAL121F, VAL133E, VAL136E, VAL138F, VAL144F, VAL159E, VAL171F, VAL177F, VAL191F, VAL37F, VAL48F, VAL97E
• G-H: ALA125H, ALA127H, ALA130G, ALA212G, ALA33G, ALA40H, ALA56H, ALA60H, ALA85G, ALA95H, ARG126G, ARG228H, ARG38H, ARG50H, ARG64H, ARG94H, ARG97H, ASN128G, ASN137G, ASN172G, ASN31G, ASN43G, ASN95G, ASP101H, ASP129H, ASP136H, ASP138G, ASP157G, ASP41G, ASP61H, ASP94G, ASP95G, ASP99H, CYS128H, CYS134G, CYS142H, CYS214G, CYS88G, CYS92H, GLN105H, GLN167G, GLN37G, GLN38G, GLN39H, GLN6G, GLU123G, GLU124G, GLU150H, GLU213G, GLU226H, GLU46H, GLU58H, GLY101G, GLY104H, GLY106H, GLY141H, GLY158G, GLY169H, GLY183H, GLY42H, GLY44H, GLY49H, GLY93G, GLY99G, HIS100H, HIS172H, HIS179H, ILE44G, ILE48G, ILE51H, ILE89H, LEU124H, LEU125G, LEU132G, LEU135G, LEU140H, LEU143H, LEU178H, LEU179G, LEU181G, LEU187H, LEU209G, LEU215G, LEU45G, LEU45H, LEU46G, LEU47G, LEU89G, LEU96G, LYS114G, LYS129G, LYS145H, LYS160G, LYS163G, LYS166G, LYS221H, LYS42G, LYS43H, LYS52H, LYS53G, MET108H, MET174G, MET34H, MET50G, PHE100H, PHE118G, PHE139G, PHE174H, PHE32G, PHE36G, PHE98G, PHE98H, PRO119G, PRO120G, PRO122G, PRO123H, PRO126H, PRO151H, PRO164G, PRO175H, PRO211G, PRO227H, PRO41H, PRO55G, SER100G, SER120H, SER121G, SER130H, SER165G, SER168H, SER176G, SER176H, SER177G, SER180G, SER180H, SER186H, SER188H, SER189H, SER190H, SER210G, SER40G, SER62H, SER90G, SER91G, THR116G, THR127G, THR131G, THR132H, THR134H, THR137H, THR139H, THR161G, THR162G, THR167H, THR173H, THR175G, THR192H, THR57H, THR93H, TRP103H, TRP186G, TRP33H, TRP35G, TRP36H, TRP47H, TYR102H, TYR122H, TYR147H, TYR173G, TYR178G, TYR185H, TYR2G, TYR34G, TYR35H, TYR49G, TYR59H, TYR86G, TYR87G, TYR91H, TYR92G, VAL115G, VAL117G, VAL121H, VAL133G, VAL136G, VAL138H, VAL144H, VAL159G, VAL171H, VAL177H, VAL191H, VAL37H, VAL48H, VAL97G