3RUG

crystal structure of valpha10-vbeta8.1 nkt tcr in complex with cd1d- alphaglucosylceramide (c20:2)

• Total interactions analyzed: 28
• Total true interactions: 15
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 155
  • Norm. En. per Res.: -3.9288
• 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	-67.344	-97.3571	-444.26	-608.9611	155	18	6	15965	6	47	32
A-C	0.0	0.0	-27.438	-27.438	40	0	0	1705	0	4	5
A-E	0.0	-3.9768	-98.8294	-102.8062	51	1	2	3825	0	2	2
A-F	-6.3357	-12.5776	-100.092	-119.0053	44	3	3	3787	2	15	16
A-H	0.0	0.0	-2.7772	-2.7772	19	2	0	237	0	4	3
B-C	0.0	0.0	-0.6384	-0.6384	4	0	0	76	0	2	1
B-D	0.0	0.0	-0.0023	-0.0023	2	0	0	2	0	1	2
C-D	-68.634	-89.2629	-454.946	-612.8429	161	18	6	15917	5	44	31
C-G	0.0	0.0	-101.757	-101.757	49	1	2	3760	0	3	2
C-H	-14.9328	-12.5051	-96.0446	-123.4825	42	2	3	3496	2	14	17
E-F	-99.1177	-66.6697	-37.2977	-203.0851	209	18	13	22974	11	44	39
E-G	0.0	0.0	-0.0349	-0.0349	3	0	0	23	0	2	1
E-H	-6.9671	-45.5831	-123.745	-176.2952	74	4	1	5025	3	20	9
F-H	0.0	0.0	-0.0004	-0.0004	2	0	0	1	0	0	1
G-H	-74.7066	-53.7196	18.9315	-109.4948	203	16	14	21494	6	44	38

Interface residues

• A-B: ALA102A, ALA119A, ALA191A, ALA19A, ALA241A, ALA288A, ALA66B, ARG11A, ARG127A, ARG12B, ARG204A, ARG25A, ARG296A, ARG39A, ARG97B, ASN17B, ASN21B, ASN240A, ASN24B, ASN294A, ASN42B, ASP236A, ASP242A, ASP27A, ASP287A, ASP53B, ASP59B, ASP76B, ASP96B, ASP98B, CYS12A, CYS25B, GLN121A, GLN14A, GLN205A, GLN248A, GLN289A, GLN29B, GLN2B, GLN36A, GLN6B, GLN8B, GLN99A, GLU16B, GLU187A, GLU243A, GLU50B, GLU74B, GLU97A, GLY122A, GLY18B, GLY212A, GLY235A, HIS117A, HIS13B, HIS209A, HIS283A, HIS295A, HIS31B, HIS34B, HIS38A, HIS67B, ILE22B, ILE64B, ILE96A, ILE98A, LEU100A, LEU116A, LEU13A, LEU193A, LEU206A, LEU238A, LEU23B, LEU247A, LEU286A, LEU65B, LYS123A, LYS188A, LYS19B, LYS216A, LYS290A, LYS58B, MET15A, MET291A, MET51B, MET54B, MET99B, PHE115A, PHE120A, PHE18A, PHE213A, PHE237A, PHE30B, PHE56B, PHE62B, PRO14B, PRO15B, PRO189A, PRO197A, PRO239A, PRO32B, PRO33B, PRO72B, PRO95A, SER101A, SER11B, SER16A, SER17A, SER194A, SER195A, SER211A, SER24A, SER28A, SER41A, SER48A, SER52B, SER55B, SER57B, SER61B, THR244A, THR250A, THR28B, THR50A, THR68B, THR73B, THR75B, THR77B, TRP192A, TRP23A, TRP245A, TRP279A, TRP293A, TRP31A, TRP40A, TRP60B, TRP95B, TYR10B, TYR124A, TYR246A, TYR26B, TYR63B, TYR78B, TYR94B, VAL118A, VAL125A, VAL126A, VAL190A, VAL196A, VAL207A, VAL210A, VAL27B, VAL292A, VAL29A, VAL30A, VAL9B
• A-C: ALA139C, ALA45A, ARG127C, ARG39A, ASN151C, ASN60A, ASP144C, ASP43A, GLN134C, GLN55A, GLN67A, GLN71A, GLU64A, GLY138C, ILE47A, LEU143C, LEU145C, LYS148C, LYS51A, PHE49A, PRO137C, PRO140C, PRO52A, SER132C, SER141C, SER41A, SER44A, SER48A, SER54A, THR131C, THR135C, THR37A, THR46A, THR50A, TRP129C, TRP133C, TRP142C, TRP53A, TYR124C, VAL136C
• A-E: ALA152A, ALA158A, ALA60E, ARG79A, ASN151A, ASN30E, ASP153A, ASP80A, GLN154A, GLN3E, GLN82A, GLU83A, GLY155A, HIS68A, ILE147A, ILE81A, LEU143A, LEU145A, LEU150A, LEU29E, LEU84A, LYS115E, LYS148A, LYS86A, MET69A, MET87A, PHE113E, PHE77A, PRO146A, PRO57E, SER108E, SER109E, SER110E, SER114E, SER157A, SER26E, SER31E, SER58E, SER76A, THR156A, THR159A, THR27E, THR28E, TRP142A, TRP59E, TYR55E, TYR73A, VAL149A, VAL72A, VAL75A, VAL85A
• A-F: ALA152A, ALA59F, ARG107F, ARG21A, ARG80F, ASN151A, ASN28F, ASP153A, ASP30F, GLN154A, GLN82A, GLN83F, GLU115F, GLU63F, GLU83A, GLU92A, GLY109F, GLY113F, GLY65F, HIS29F, LEU108F, LEU145A, LEU150A, LEU52F, LEU84A, LYS148A, LYS64F, LYS86A, LYS91A, MET87A, MET88A, PRO146A, SER56F, SER61F, THR62F, TRP142A, TYR114F, TYR31F, TYR40F, TYR55F, TYR57F, VAL149A, VAL58F, VAL85A
• A-H: ALA45A, ALA59H, ARG79A, ASN27H, ASN28H, ASP30H, ASP43A, GLN67A, GLN71A, GLN83H, GLU64A, HIS68A, LEU108H, MET69A, SER44A, SER82H, THR26H, VAL58H, VAL72A
• B-C: GLU50B, GLU69B, LYS123C, LYS48B
• B-D: GLN2D, LYS48B
• C-D: ALA102C, ALA119C, ALA191C, ALA19C, ALA241C, ALA288C, ALA66D, ARG11C, ARG127C, ARG12D, ARG204C, ARG25C, ARG39C, ARG97D, ASN17D, ASN21D, ASN240C, ASN24D, ASN294C, ASN42D, ASP236C, ASP242C, ASP27C, ASP287C, ASP34C, ASP53D, ASP59D, ASP76D, ASP96D, ASP98D, CYS12C, CYS25D, GLN121C, GLN14C, GLN205C, GLN248C, GLN289C, GLN29D, GLN2D, GLN36C, GLN6D, GLN8D, GLN99C, GLU16D, GLU187C, GLU243C, GLU50D, GLU74D, GLU97C, GLY122C, GLY18D, GLY212C, GLY235C, HIS117C, HIS13D, HIS209C, HIS233C, HIS283C, HIS295C, HIS31D, HIS34D, HIS38C, HIS67D, ILE22D, ILE64D, ILE7D, ILE96C, ILE98C, LEU100C, LEU116C, LEU13C, LEU193C, LEU206C, LEU238C, LEU23D, LEU247C, LEU286C, LEU65D, LYS123C, LYS188C, LYS19D, LYS216C, LYS290C, LYS3D, LYS58D, MET15C, MET291C, MET51D, MET54D, MET99D, PHE115C, PHE120C, PHE18C, PHE213C, PHE237C, PHE30D, PHE56D, PHE62D, PRO14D, PRO15D, PRO189C, PRO197C, PRO239C, PRO32D, PRO33D, PRO72D, PRO95C, SER101C, SER11D, SER16C, SER17C, SER194C, SER195C, SER211C, SER24C, SER28C, SER41C, SER48C, SER52D, SER55D, SER57D, SER61D, THR244C, THR250C, THR28D, THR50C, THR68D, THR73D, THR75D, THR77D, THR9C, TRP192C, TRP23C, TRP245C, TRP279C, TRP293C, TRP31C, TRP40C, TRP60D, TRP95D, TYR10D, TYR124C, TYR214C, TYR246C, TYR26D, TYR63D, TYR78D, TYR94D, VAL118C, VAL125C, VAL126C, VAL136C, VAL190C, VAL196C, VAL207C, VAL210C, VAL27D, VAL292C, VAL29C, VAL30C, VAL9D
• C-G: ALA152C, ALA158C, ALA60G, ARG79C, ASN151C, ASN30G, ASP153C, ASP80C, GLN154C, GLN3G, GLN82C, GLU61G, GLU83C, GLY155C, HIS68C, ILE147C, ILE81C, LEU143C, LEU145C, LEU150C, LEU29G, LEU84C, LYS115G, LYS148C, LYS86C, MET87C, PHE113G, PHE77C, PRO146C, PRO57G, SER108G, SER109G, SER110G, SER114G, SER157C, SER26G, SER58G, SER76C, SER85G, THR156C, THR159C, THR27G, THR28G, TRP59G, TYR55G, TYR73C, VAL149C, VAL72C, VAL75C
• C-H: ALA152C, ALA59H, ARG107H, ARG80H, ASN151C, ASN28H, ASP153C, ASP30H, GLN154C, GLN82C, GLN83H, GLU115H, GLU63H, GLU83C, GLU92C, GLY109H, GLY113H, GLY65H, HIS29H, LEU108H, LEU145C, LEU150C, LEU52H, LEU84C, LYS148C, LYS64H, LYS86C, LYS91C, MET87C, MET88C, PRO146C, SER56H, SER61H, THR62H, TYR114H, TYR31H, TYR40H, TYR55H, TYR57H, VAL149C, VAL58H, VAL85C
• E-F: ALA105E, ALA105F, ALA107E, ALA136E, ALA139F, ALA146F, ALA154F, ALA160F, ALA190E, ALA192E, ALA195F, ALA202F, ALA211F, ALA250F, ALA252F, ALA256F, ARG107F, ARG123F, ARG141E, ARG181E, ARG200F, ARG206F, ARG208F, ARG255F, ARG45E, ARG49E, ARG51F, ASN188E, ASN30E, ASP134E, ASP142E, ASP147E, ASP155E, ASP166F, ASP169E, ASP174E, ASP179E, ASP184E, ASP186F, ASP213E, ASP45F, ASP70F, CYS104E, CYS104F, CYS151E, CYS158F, CYS176E, CYS184F, GLN116F, GLN120E, GLN139E, GLN152F, GLN164E, GLN188F, GLN193F, GLN215F, GLN40E, GLN44E, GLN44F, GLN6E, GLU115F, GLU137F, GLU142F, GLU145F, GLU147F, GLU169F, GLU192F, GLU251F, GLU63F, GLY100E, GLY109F, GLY113F, GLY119E, GLY119F, GLY121E, GLY121F, GLY162F, GLY182F, GLY47E, GLY47F, GLY48E, GLY49F, GLY65F, HIS150F, HIS167F, HIS180F, HIS48F, HIS54F, ILE130E, ILE148F, ILE172E, ILE53F, ILE71F, ILE96E, LEU103E, LEU116E, LEU140E, LEU152E, LEU156F, LEU159F, LEU178E, LEU190F, LEU203F, LEU207F, LEU50E, LEU50F, LEU52F, LEU54E, LYS115E, LYS144E, LYS148E, LYS153F, LYS175E, LYS186E, LYS191F, LYS64F, MET180E, MET183E, MET32E, PHE103F, PHE113E, PHE118E, PHE118F, PHE141F, PHE153E, PHE156E, PHE163F, PHE185E, PHE205E, PHE213F, PHE215E, PHE216E, PHE42E, PRO120F, PRO133E, PRO135E, PRO143F, PRO187F, PRO189F, PRO194F, PRO217E, PRO46E, PRO57E, PRO72F, SER108E, SER109E, SER110E, SER114E, SER143E, SER144F, SER145E, SER146E, SER149E, SER149F, SER165E, SER168E, SER181F, SER182E, SER187E, SER189E, SER194E, SER204F, SER205F, SER210F, SER218E, SER31E, SER52E, SER56E, SER99E, THR101E, THR122E, THR122F, THR151F, THR154E, THR155F, THR161F, THR173E, THR185F, THR46F, TRP172F, TRP193E, TRP214F, TRP59E, TYR114F, TYR117F, TYR138E, TYR171E, TYR201F, TYR31F, TYR40F, TYR42F, TYR55E, TYR55F, TYR57F, VAL101F, VAL117E, VAL137E, VAL138F, VAL140F, VAL150E, VAL157F, VAL162E, VAL168F, VAL170E, VAL177E, VAL183F, VAL191E, VAL209F, VAL51E
• E-G: ILE209E, LYS144G, SER145G
• E-H: ALA250H, ALA252H, ALA256H, ALA3H, ARG218H, ARG222H, ARG255H, ARG86E, ASN132E, ASN161E, ASN175H, ASN207E, ASN216H, ASN219H, ASN27H, ASN28H, ASN84E, ASN85H, ASP134E, ASP155E, ASP157E, ASP213E, GLN131E, GLN14E, GLN159E, GLN25H, GLN3E, GLN6H, GLU142H, GLU17E, GLU212E, GLU251H, GLU5E, GLU84E, GLU84H, GLY176H, GLY254H, HIS220H, HIS24H, ILE130E, ILE209E, ILE210E, LEU11E, LEU13E, LYS177H, PHE153E, PHE156E, PHE221H, PRO133E, PRO135E, PRO211E, PRO217H, SER158E, SER163E, SER208E, SER249H, SER26E, SER7H, SER82H, SER85E, THR160E, THR214E, THR24E, THR26H, THR27E, THR5H, TRP173H, TRP253H, TYR25E, VAL127E, VAL12E, VAL140H, VAL162E, VAL174H
• F-H: ARG218H, HIS150F
• G-H: ALA105G, ALA105H, ALA107G, ALA136G, ALA139H, ALA146H, ALA154H, ALA160H, ALA190G, ALA192G, ALA195H, ALA202H, ALA211H, ALA250H, ARG107H, ARG123H, ARG141G, ARG181G, ARG200H, ARG206H, ARG208H, ARG255H, ARG45G, ARG49G, ARG51H, ASN188G, ASN30G, ASP134G, ASP142G, ASP147G, ASP155G, ASP166H, ASP169G, ASP174G, ASP179G, ASP184G, ASP186H, ASP213G, ASP45H, ASP70H, CYS104G, CYS104H, CYS151G, CYS158H, CYS176G, CYS184H, GLN116H, GLN120G, GLN139G, GLN152H, GLN164G, GLN188H, GLN193H, GLN40G, GLN44G, GLN44H, GLN6G, GLU115H, GLU137H, GLU142H, GLU145H, GLU147H, GLU169H, GLU192H, GLU251H, GLY100G, GLY109H, GLY113H, GLY119G, GLY119H, GLY121G, GLY121H, GLY162H, GLY182H, GLY47G, GLY47H, GLY48G, GLY49H, GLY65H, HIS150H, HIS167H, HIS180H, HIS48H, ILE130G, ILE148H, ILE172G, ILE96G, LEU103G, LEU116G, LEU140G, LEU152G, LEU156H, LEU159H, LEU178G, LEU190H, LEU203H, LEU207H, LEU50G, LEU50H, LEU52H, LEU54G, LYS115G, LYS144G, LYS148G, LYS153H, LYS175G, LYS186G, LYS191H, MET180G, MET183G, MET32G, PHE103H, PHE113G, PHE118G, PHE118H, PHE141H, PHE153G, PHE156G, PHE163H, PHE185G, PHE205G, PHE213H, PHE215G, PHE216G, PHE42G, PRO120H, PRO133G, PRO135G, PRO143H, PRO187H, PRO189H, PRO194H, PRO217G, PRO46G, PRO57G, SER109G, SER110G, SER114G, SER123G, SER143G, SER144H, SER145G, SER146G, SER149G, SER149H, SER165G, SER168G, SER181H, SER182G, SER187G, SER189G, SER194G, SER199H, SER204H, SER205H, SER210H, SER218G, SER31G, SER52G, SER56G, SER99G, THR101G, THR122G, THR151H, THR154G, THR155H, THR161H, THR173G, THR185H, THR212H, THR46H, THR97G, TRP193G, TRP214H, TRP59G, TYR114H, TYR117H, TYR138G, TYR171G, TYR201H, TYR31H, TYR40H, TYR42H, TYR55G, TYR55H, TYR57H, VAL101H, VAL117G, VAL137G, VAL138H, VAL140H, VAL150G, VAL157H, VAL162G, VAL168H, VAL170G, VAL177G, VAL179H, VAL183H, VAL191G, VAL209H, VAL4G, VAL51G