3SDX

crystal structure of human autoreactive-valpha24 nkt tcr in complex with cd1d-beta-galactosylceramide

• Total interactions analyzed: 28
• Total true interactions: 11
• Strongest Interaction:
  • Chains: G-C
  • Int. Res.: 51
  • Norm. En. per Res.: -3.902
• Hub Node: A(5)

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	-56.6197	-49.6047	-279.708	-385.9324	123	13	7	10604	4	30	33
A-E	-12.84	-48.5307	-96.5388	-157.9096	48	7	1	3883	5	9	12
A-F	-4.9762	2.9411	-66.4978	-68.5328	35	3	0	2229	0	9	10
A-C	0.0	0.0	-47.5528	-47.5528	36	0	3	3030	0	6	2
A-H	-11.5917	-35.2224	-48.1423	-94.9564	37	3	0	2211	2	4	3
E-F	-55.5855	-22.1892	178.233	100.4583	193	30	12	19966	5	43	32
F-C	-11.0361	-30.6378	-46.656	-88.3299	38	3	0	2159	2	4	3
G-C	-25.8227	-68.1867	-104.991	-199.0004	51	14	1	4304	6	10	13
G-H	-48.1608	-8.3023	205.054	148.5909	190	26	12	19737	6	41	32
C-D	-56.6065	-58.6135	-256.192	-371.412	120	8	8	10079	3	29	30
C-H	-12.7503	2.7831	-70.746	-80.7132	36	8	0	2480	0	10	11

Interface residues

• A-B: ALA100A, ALA117A, ALA15B, ALA189A, ALA19A, ALA239A, ALA30A, ARG11A, ARG12B, ARG193A, ARG246A, ARG25A, ARG3B, ARG48A, ARG97B, ASN21B, ASN238A, ASN24B, ASP122A, ASP234A, ASP240A, ASP27A, ASP34B, ASP53B, ASP59B, ASP96B, CYS12A, CYS25B, GLN119A, GLN14A, GLN2B, GLN36A, GLN8B, GLN97A, GLU241A, GLU50B, GLU69B, GLU95A, GLY120A, GLY194A, GLY210A, GLY233A, GLY28A, HIS115A, HIS13B, HIS207A, HIS31B, HIS38A, HIS51B, HIS84B, ILE123A, ILE15A, ILE1B, ILE235A, LEU124A, LEU13A, LEU236A, LEU23B, LEU29A, LEU50A, LEU54B, LEU64B, LEU65B, LEU94A, LEU96A, LYS121A, LYS186A, LYS188A, LYS214A, LYS58B, LYS6B, PHE113A, PHE114A, PHE118A, PHE18A, PHE211A, PHE22B, PHE30B, PHE56B, PHE62B, PRO14B, PRO187A, PRO195A, PRO237A, PRO32B, PRO93A, SER11B, SER125A, SER16A, SER17A, SER192A, SER209A, SER28B, SER33B, SER39A, SER41A, SER52B, SER55B, SER57B, SER61B, SER99A, THR242A, THR68B, TRP190A, TRP23A, TRP243A, TRP31A, TRP40A, TRP60B, TRP95B, TYR10B, TYR244A, TYR26B, TYR63B, TYR66B, TYR67B, VAL116A, VAL185A, VAL205A, VAL27B, VAL85B, VAL98A, VAL9B
• A-E: ALA144A, ALA85A, ARG100E, ARG79A, ARG94E, ASN149A, ASP151A, ASP80A, ASP93E, GLN146A, GLN150A, GLU156A, GLU53E, GLU83A, GLY95E, GLY99E, HIS68A, LEU101E, LEU143A, LEU148A, LEU88A, LEU98E, LYS152A, LYS82A, LYS86A, MET87A, PHE29E, PHE51E, PHE77A, PHE84A, PRO28E, SER27E, SER30E, SER52E, SER75A, SER76A, SER96E, THR154A, THR50E, THR78A, THR97E, TRP153A, TYR102E, TYR73A, VAL147A, VAL26E, VAL72A, VAL81A
• A-F: ALA85A, ARG68F, ARG89A, ASN149A, ASN53F, ASP151A, ASP30F, GLN103F, GLN146A, GLN150A, GLU104F, GLU56F, GLU83A, GLU95F, GLY51F, GLY58F, GLY97F, LEU143A, LEU88A, LYS152A, LYS31F, LYS57F, LYS82A, LYS86A, MET87A, PHE84A, PHE96F, SER49F, SER54F, THR102F, THR55F, TYR48F, TYR50F, VAL147A, VAL52F
• A-C: ALA137A, ALA137C, ALA144A, ALA144C, ARG89A, ARG89C, ASN142A, ASN142C, GLN135A, GLN135C, GLU136A, GLU136C, LEU139A, LEU139C, LEU143A, LEU143C, LEU88A, LEU88C, LEU90A, LEU90C, LYS86A, LYS86C, MET87A, MET87C, PHE84A, PHE84C, PRO133A, PRO133C, PRO138A, PRO138C, THR134A, THR134C, TRP140A, TRP140C, VAL141A, VAL141C
• A-H: ALA137A, ARG155A, ARG68H, ARG70H, ASN142A, ASN149A, ASN53H, GLN127A, GLN135A, GLN146A, GLU132A, GLU136A, GLU72H, GLY128A, GLY51H, ILE123A, ILE145A, ILE69H, LEU124A, LEU139A, LEU143A, PHE126A, PRO133A, PRO138A, SER125A, SER130A, SER54H, SER67H, THR129A, THR134A, THR55H, THR71H, TRP131A, TYR50H, VAL141A, VAL52H, VAL66H
• E-F: ALA121E, ALA129F, ALA136F, ALA144F, ALA150F, ALA175E, ALA177E, ALA192F, ALA201F, ALA240F, ALA242F, ALA92F, ARG100E, ARG105E, ARG113F, ARG126E, ARG166E, ARG190F, ARG196F, ARG198F, ARG245F, ARG33E, ARG41E, ARG94E, ARG9F, ASN117E, ASN173E, ASN1E, ASN31E, ASP119E, ASP127E, ASP140E, ASP154E, ASP159E, ASP164E, ASP176F, ASP198E, ASP30F, ASP38E, CYS136E, CYS148F, CYS161E, CYS174F, CYS89E, CYS91F, GLN103F, GLN106F, GLN124E, GLN142F, GLN149E, GLN178F, GLN183F, GLN37E, GLN37F, GLN5E, GLN6F, GLN88F, GLU104F, GLU132F, GLU135F, GLU137F, GLU159F, GLU182F, GLU241F, GLU42F, GLU53E, GLU95F, GLY104E, GLY106E, GLY109F, GLY111F, GLY152F, GLY172F, GLY40E, GLY40F, GLY42E, GLY95E, GLY99E, HIS140F, HIS170F, HIS44F, ILE115E, ILE138F, ILE157E, ILE48E, ILE88E, LEU101E, LEU125E, LEU137E, LEU146F, LEU149F, LEU163E, LEU180F, LEU193F, LEU197F, LEU32E, LEU43F, LEU45F, LEU46E, LEU90F, LEU98E, LYS143F, LYS160E, LYS171E, LYS181F, LYS31F, LYS56E, MET165E, MET168E, MET41F, MET49E, PHE103E, PHE108F, PHE131F, PHE138E, PHE141E, PHE170E, PHE190E, PHE200E, PHE201E, PHE203F, PHE96F, PRO110F, PRO118E, PRO120E, PRO133F, PRO177F, PRO179F, PRO184F, PRO202E, PRO43E, SER128E, SER134E, SER134F, SER139F, SER150E, SER153E, SER167E, SER171F, SER172E, SER174E, SER179E, SER189F, SER194F, SER195F, SER200F, SER203E, SER45E, SER49F, SER86E, SER92E, SER94F, SER96E, THR102F, THR105F, THR139E, THR141F, THR145F, THR151F, THR158E, THR175F, THR202F, THR39E, THR47E, THR50E, THR97E, TRP178E, TYR102E, TYR107F, TYR10F, TYR123E, TYR156E, TYR191F, TYR33F, TYR35E, TYR35F, TYR48F, TYR50F, VAL122E, VAL128F, VAL130F, VAL135E, VAL147E, VAL147F, VAL155E, VAL162E, VAL169F, VAL173F, VAL176E, VAL199F, VAL3E, VAL44E, VAL90E
• F-C: ALA137C, ARG155C, ARG68F, ARG70F, ASN142C, ASN149C, ASN53F, ASP30F, GLN127C, GLN135C, GLN146C, GLU132C, GLU136C, GLU72F, GLY128C, GLY51F, ILE123C, ILE145C, ILE69F, LEU124C, LEU139C, LEU143C, PHE126C, PRO133C, PRO138C, SER125C, SER130C, SER54F, SER67F, THR129C, THR134C, THR55F, THR71F, TRP131C, TYR50F, VAL141C, VAL52F, VAL66F
• G-C: ALA144C, ALA85C, ARG100G, ARG71C, ARG79C, ARG94G, ASN149C, ASN31G, ASP151C, ASP80C, ASP93G, GLN146C, GLN150C, GLU156C, GLU53G, GLU83C, GLY95G, GLY99G, HIS68C, LEU101G, LEU143C, LEU148C, LEU88C, LEU98G, LYS152C, LYS82C, LYS86C, MET87C, PHE29G, PHE51G, PHE77C, PHE84C, PRO28G, SER27G, SER30G, SER52G, SER75C, SER76C, SER92G, SER96G, THR154C, THR50G, THR78C, THR97G, TRP153C, TYR102G, TYR73C, VAL147C, VAL26G, VAL72C, VAL81C
• G-H: ALA121G, ALA129H, ALA136H, ALA144H, ALA150H, ALA175G, ALA177G, ALA192H, ALA201H, ALA240H, ALA242H, ALA92H, ARG100G, ARG105G, ARG113H, ARG126G, ARG166G, ARG190H, ARG196H, ARG198H, ARG245H, ARG33G, ARG41G, ARG94G, ARG9H, ASN117G, ASN173G, ASN180G, ASN1G, ASN31G, ASP119G, ASP127G, ASP140G, ASP154G, ASP159G, ASP164G, ASP176H, ASP198G, ASP30H, ASP38G, CYS136G, CYS148H, CYS161G, CYS174H, CYS91H, GLN103H, GLN106H, GLN124G, GLN142H, GLN149G, GLN178H, GLN183H, GLN37G, GLN37H, GLN6H, GLN88H, GLU104H, GLU132H, GLU135H, GLU137H, GLU159H, GLU182H, GLU241H, GLU42H, GLU53G, GLU95H, GLY104G, GLY106G, GLY109H, GLY111H, GLY152H, GLY172H, GLY40G, GLY40H, GLY42G, GLY95G, GLY99G, HIS140H, HIS170H, HIS44H, ILE115G, ILE138H, ILE157G, ILE48G, ILE88G, LEU101G, LEU125G, LEU137G, LEU146H, LEU149H, LEU163G, LEU180H, LEU193H, LEU197H, LEU32G, LEU43H, LEU45H, LEU46G, LEU90H, LEU98G, LYS143H, LYS160G, LYS171G, LYS181H, LYS31H, LYS36G, LYS56G, MET165G, MET168G, MET41H, MET49G, PHE103G, PHE108H, PHE131H, PHE138G, PHE141G, PHE170G, PHE200G, PHE201G, PHE203H, PHE96H, PRO110H, PRO118G, PRO120G, PRO133H, PRO177H, PRO179H, PRO184H, PRO202G, PRO43G, SER128G, SER134G, SER134H, SER139H, SER150G, SER153G, SER167G, SER171H, SER172G, SER174G, SER179G, SER194H, SER195H, SER200H, SER203G, SER45G, SER86G, SER92G, SER94H, SER96G, THR102H, THR105H, THR139G, THR141H, THR145H, THR151H, THR158G, THR175H, THR202H, THR39G, THR47G, THR50G, THR97G, TRP178G, TYR102G, TYR107H, TYR10H, TYR123G, TYR156G, TYR191H, TYR33H, TYR35G, TYR35H, TYR48H, TYR50H, VAL122G, VAL128H, VAL130H, VAL135G, VAL147G, VAL147H, VAL155G, VAL162G, VAL169H, VAL173H, VAL176G, VAL199H, VAL3G, VAL44G, VAL90G
• C-D: ALA100C, ALA117C, ALA15D, ALA189C, ALA19C, ALA239C, ALA30C, ARG11C, ARG12D, ARG193C, ARG246C, ARG25C, ARG3D, ARG48C, ARG97D, ASN238C, ASN24D, ASP122C, ASP234C, ASP240C, ASP27C, ASP34D, ASP53D, ASP59D, ASP96D, CYS12C, CYS25D, GLN119C, GLN14C, GLN2D, GLN36C, GLN8D, GLN97C, GLU241C, GLU50D, GLU95C, GLY120C, GLY194C, GLY210C, GLY233C, GLY28C, HIS115C, HIS13D, HIS207C, HIS31D, HIS38C, HIS51D, HIS84D, ILE123C, ILE15C, ILE1D, ILE235C, LEU124C, LEU13C, LEU236C, LEU23D, LEU29C, LEU50C, LEU54D, LEU64D, LEU65D, LEU94C, LEU96C, LYS121C, LYS186C, LYS188C, LYS214C, LYS58D, LYS6D, PHE113C, PHE114C, PHE118C, PHE18C, PHE211C, PHE22D, PHE30D, PHE56D, PHE62D, PRO14D, PRO187C, PRO195C, PRO237C, PRO32D, PRO93C, SER11D, SER125C, SER16C, SER17C, SER192C, SER209C, SER28D, SER33D, SER39C, SER41C, SER52D, SER55D, SER57D, SER61D, SER99C, THR242C, THR68D, TRP190C, TRP23C, TRP243C, TRP31C, TRP40C, TRP60D, TRP95D, TYR10D, TYR244C, TYR26D, TYR63D, TYR66D, TYR67D, VAL116C, VAL185C, VAL27D, VAL85D, VAL98C, VAL9D
• C-H: ALA85C, ARG68H, ARG79C, ARG89C, ASN149C, ASN53H, ASP151C, ASP30H, ASP80C, GLN103H, GLN146C, GLN150C, GLU104H, GLU56H, GLU83C, GLU95H, GLY51H, GLY58H, LEU143C, LEU88C, LYS152C, LYS31H, LYS57H, LYS82C, LYS86C, MET87C, PHE84C, PHE96H, SER49H, SER54H, THR102H, THR55H, TYR48H, TYR50H, VAL147C, VAL52H