2PO6

crystal structure of cd1d-lipid-antigen complexed with beta-2- microglobulin, nkt15 alpha-chain and nkt15 beta-chain

• Total interactions analyzed: 28
• Total true interactions: 11
• Strongest Interaction:
  • Chains: E-G
  • Int. Res.: 47
  • Norm. En. per Res.: -3.6341
• 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	-30.9079	-38.404	-370.35	-439.662	133	23	7	13600	3	38	32
A-C	-32.953	-39.1979	-100.819	-172.9698	49	11	1	4091	5	10	12
A-D	-3.9294	3.1394	-62.1682	-62.9583	37	0	0	2390	0	16	11
A-E	-54.3113	-13.9069	-62.8402	-131.0583	39	9	5	3174	0	6	2
A-H	-9.1042	-13.8081	-36.9643	-59.8766	36	4	1	2135	0	4	2
C-D	-65.5967	-27.7495	109.825	16.4788	219	31	13	24145	7	52	41
D-E	-15.2343	-17.8497	-46.1256	-79.2096	34	6	1	2207	1	4	2
E-F	-40.467	-47.79	-352.261	-440.518	128	13	7	12797	3	33	30
E-G	-30.8824	-45.4111	-94.5091	-170.8026	47	9	1	3959	4	10	12
E-H	0.0	2.6924	-50.4004	-47.708	37	1	0	2235	0	13	12
G-H	-55.878	-75.7101	139.302	7.7139	221	35	12	24199	8	54	44

Interface residues

• A-B: ALA100A, ALA117A, ALA15B, ALA189A, ALA19A, ALA239A, ALA247A, ALA30A, ARG11A, ARG12B, ARG193A, ARG246A, ARG25A, ARG3B, ARG48A, ARG97B, ASN21B, ASN238A, ASN24B, ASP122A, ASP234A, ASP240A, ASP27A, ASP34B, ASP53B, ASP59B, ASP96B, ASP98B, CYS12A, CYS206A, CYS25B, GLN119A, GLN14A, GLN2B, GLN36A, GLN8B, GLN97A, GLU241A, GLU50B, GLU95A, GLY120A, GLY194A, GLY210A, GLY233A, GLY28A, HIS115A, HIS13B, HIS207A, HIS31B, HIS38A, HIS51B, ILE123A, ILE15A, ILE1B, ILE235A, ILE35B, ILE7B, LEU124A, LEU13A, LEU191A, LEU203A, LEU204A, LEU236A, LEU23B, LEU245A, LEU29A, LEU50A, LEU54B, LEU64B, LEU65B, LEU94A, LEU96A, LYS121A, LYS186A, LYS188A, LYS214A, LYS58B, LYS6B, MET99B, PHE113A, PHE114A, PHE118A, 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, THR134A, THR242A, THR248A, THR68B, TRP190A, TRP23A, TRP243A, TRP31A, TRP40A, TRP60B, TRP95B, TYR10B, TYR244A, TYR26B, TYR63B, TYR66B, TYR67B, VAL116A, VAL185A, VAL205A, VAL208A, VAL27B, VAL85B, VAL98A, VAL9B
• A-C: ALA144A, ALA85A, ARG103C, ARG155A, ARG79A, ARG95C, ASN149A, ASN31C, ASP151A, ASP80A, ASP94C, GLN146A, GLN150A, GLU156A, GLU83A, GLY100C, GLY96C, HIS68A, LEU104C, LEU148A, LEU88A, LEU99C, LYS152A, LYS82A, LYS86A, MET87A, PHE29C, PHE51C, PHE77A, PHE84A, PRO28C, SER27C, SER30C, SER52C, SER75A, SER76A, SER93C, SER97C, THR154A, THR50C, THR78A, THR98C, TRP153A, TYR105C, TYR73A, VAL147A, VAL26C, VAL72A, VAL81A
• A-D: ALA85A, ARG69D, ARG89A, ASN149A, ASN53D, ASP151A, ASP30D, ASP80A, GLN146A, GLN150A, GLU56D, GLU83A, GLY101D, GLY51D, GLY58D, GLY96D, LEU102D, LEU143A, LEU88A, LEU97D, LYS152A, LYS31D, LYS57D, LYS82A, LYS86A, MET87A, PHE84A, SER49D, SER54D, SER95D, THR55D, TRP153A, TYR103D, TYR48D, TYR50D, VAL147A, VAL52D
• A-E: ALA137A, ALA137E, ALA144A, ALA144E, ALA85E, ARG89A, ARG89E, ASN142A, ASN142E, GLN135A, GLN135E, GLN146E, GLU136A, GLU136E, LEU139A, LEU139E, LEU143A, LEU143E, LEU88A, LEU88E, LEU90A, LEU90E, LYS121A, LYS86A, LYS86E, MET87A, MET87E, PHE84A, PHE84E, PRO133A, PRO133E, PRO138A, PRO138E, THR134A, THR134E, TRP140A, TRP140E, VAL141A, VAL141E
• A-H: ALA137A, ARG155A, ARG69H, ARG71H, ASN142A, ASN149A, ASN53H, GLN127A, GLN135A, GLN146A, GLU132A, GLU136A, GLU73H, GLY128A, GLY51H, HIS74H, ILE123A, ILE145A, ILE70H, LEU139A, LEU143A, PRO133A, PRO138A, SER130A, SER54H, SER68H, THR129A, THR134A, THR55H, THR72H, TRP131A, TRP140A, TYR50H, VAL141A, VAL52H, VAL67H
• C-D: ALA124C, ALA129D, ALA136D, ALA144D, ALA150D, ALA178C, ALA180C, ALA185D, ALA192D, ALA201D, ALA240D, ALA242D, ALA246D, ALA93D, ARG100D, ARG103C, ARG108C, ARG113D, ARG129C, ARG169C, ARG190D, ARG196D, ARG198D, ARG245D, ARG33C, ARG41C, ARG95C, ARG98D, ARG9D, ASN176C, ASN183C, ASN1C, ASN31C, ASP122C, ASP130C, ASP135C, ASP143C, ASP155C, ASP157C, ASP162C, ASP167C, ASP172C, ASP176D, ASP247D, ASP30D, ASP38C, ASP59D, ASP99D, CYS139C, CYS148D, CYS164C, CYS174D, CYS92D, GLN106D, GLN111C, GLN127C, GLN142D, GLN152C, GLN178D, GLN183D, GLN205D, GLN37C, GLN37D, GLN5C, GLN6D, GLN89D, GLU105D, GLU127D, GLU132D, GLU135D, GLU137D, GLU159D, GLU182D, GLU241D, GLU42D, GLU53C, GLY100C, GLY101D, GLY107C, GLY109C, GLY109D, GLY111D, GLY152D, GLY172D, GLY244D, GLY40C, GLY40D, GLY42C, GLY58D, GLY96C, GLY96D, HIS140D, HIS170D, HIS29D, HIS44D, ILE138D, ILE160C, ILE48C, ILE4D, ILE89C, LEU102D, LEU104C, LEU128C, LEU140C, LEU146D, LEU149D, LEU166C, LEU180D, LEU186D, LEU193D, LEU197D, LEU32C, LEU43D, LEU45D, LEU46C, LEU91D, LEU97D, LEU99C, LYS132C, LYS136C, LYS143D, LYS154C, LYS163C, LYS174C, LYS181D, LYS31D, LYS56C, MET168C, MET171C, MET32D, MET41D, MET49C, PHE106C, PHE108D, PHE131D, PHE141C, PHE144C, PHE153D, PHE173C, PHE193C, PHE203C, PHE203D, PHE204C, PRO110D, PRO121C, PRO123C, PRO133D, PRO177D, PRO179D, PRO184D, PRO205C, PRO43C, SER131C, SER133C, SER134C, SER134D, SER137C, SER139D, SER153C, SER156C, SER170C, SER171D, SER175C, SER177C, SER182C, SER189D, SER194D, SER195D, SER200D, SER206C, SER30C, SER45C, SER49D, SER52C, SER87C, SER93C, SER94D, SER95D, SER97C, THR141D, THR142C, THR145D, THR151D, THR161C, THR175D, THR202D, THR39C, THR47C, THR50C, THR98C, TRP181C, TRP204D, TRP243D, TYR103D, TYR105C, TYR107D, TYR10D, TYR126C, TYR159C, TYR191D, TYR33D, TYR35C, TYR35D, TYR48D, TYR50D, VAL125C, VAL128D, VAL130D, VAL138C, VAL147D, VAL150C, VAL158C, VAL165C, VAL169D, VAL173D, VAL179C, VAL199D, VAL44C, VAL91C
• D-E: ALA137E, ARG155E, ARG69D, ARG71D, ASN142E, ASN149E, ASN53D, ASP30D, GLN127E, GLN135E, GLN146E, GLU132E, GLU136E, GLY128E, GLY51D, ILE123E, ILE145E, ILE70D, LEU124E, LEU139E, LEU143E, PRO133E, PRO138E, SER125E, SER130E, SER54D, THR129E, THR134E, THR72D, TRP131E, TRP140E, TYR50D, VAL141E, VAL52D
• E-F: ALA100E, ALA117E, ALA15F, ALA189E, ALA19E, ALA239E, ALA30E, ARG11E, ARG12F, ARG193E, ARG246E, ARG25E, ARG3F, ARG48E, ARG97F, ASN21F, ASN238E, ASN24F, ASP122E, ASP234E, ASP240E, ASP27E, ASP34F, ASP53F, ASP59F, ASP96F, ASP98F, CYS12E, CYS25F, GLN119E, GLN14E, GLN2F, GLN36E, GLN8F, GLN97E, GLU241E, GLU50F, GLU95E, GLY120E, GLY194E, GLY210E, GLY233E, GLY28E, HIS115E, HIS13F, HIS207E, HIS31F, HIS38E, HIS51F, ILE123E, ILE15E, ILE235E, ILE7F, LEU124E, LEU13E, LEU191E, LEU203E, LEU204E, LEU236E, LEU23F, LEU29E, LEU50E, LEU54F, LEU64F, LEU65F, LEU94E, LEU96E, LYS121E, LYS186E, LYS188E, LYS19F, LYS214E, LYS58F, LYS6F, MET99F, PHE113E, PHE114E, PHE118E, PHE18E, PHE211E, PHE22F, PHE30F, PHE56F, PHE62F, PRO14F, PRO187E, PRO195E, PRO237E, PRO32F, PRO93E, SER11F, SER125E, SER16E, SER17E, SER192E, SER209E, SER28F, SER33F, SER39E, SER41E, SER52F, SER55F, SER57F, SER61F, SER99E, THR134E, THR242E, THR248E, THR68F, TRP190E, TRP243E, TRP31E, TRP40E, TRP60F, TRP95F, TYR10F, TYR244E, TYR26F, TYR63F, TYR66F, TYR67F, VAL116E, VAL185E, VAL205E, VAL208E, VAL27F, VAL98E, VAL9F
• E-G: ALA144E, ALA85E, ARG103G, ARG155E, ARG74E, ARG79E, ARG95G, ASN149E, ASN31G, ASP151E, ASP80E, ASP94G, GLN146E, GLN150E, GLU83E, GLY100G, GLY96G, HIS68E, LEU104G, LEU148E, LEU88E, LEU99G, LYS152E, LYS82E, MET87E, PHE29G, PHE51G, PHE77E, PHE84E, PRO28G, SER27G, SER30G, SER52G, SER75E, SER76E, SER93G, SER97G, THR154E, THR50G, THR78E, THR98G, TRP153E, TYR105G, TYR73E, VAL147E, VAL72E, VAL81E
• E-H: ALA85E, ARG100H, ARG79E, ARG89E, ASN149E, ASN53H, ASP151E, ASP30H, GLN146E, GLN150E, GLU56H, GLU83E, GLY101H, GLY51H, GLY58H, GLY96H, LEU102H, LEU143E, LEU88E, LEU97H, LYS152E, LYS31H, LYS57H, LYS82E, LYS86E, MET87E, PHE84E, SER49H, SER54H, SER95H, THR55H, TRP153E, TYR103H, TYR48H, TYR50H, VAL147E, VAL52H
• G-H: ALA124G, ALA129H, ALA136H, ALA144H, ALA150H, ALA178G, ALA180G, ALA185H, ALA192H, ALA201H, ALA240H, ALA242H, ALA246H, ALA93H, ARG100H, ARG103G, ARG108G, ARG113H, ARG129G, ARG169G, ARG190H, ARG196H, ARG198H, ARG245H, ARG33G, ARG41G, ARG95G, ARG98H, ARG9H, ASN176G, ASN1G, ASN31G, ASN58G, ASP122G, ASP130G, ASP135G, ASP143G, ASP155G, ASP157G, ASP162G, ASP167G, ASP172G, ASP176H, ASP201G, ASP247H, ASP30H, ASP38G, ASP59H, ASP99H, CYS139G, CYS148H, CYS164G, CYS174H, CYS92H, GLN106H, GLN111G, GLN127G, GLN142H, GLN152G, GLN178H, GLN183H, GLN205H, GLN37G, GLN37H, GLN5G, GLN6H, GLN89H, GLU105H, GLU127H, GLU132H, GLU135H, GLU137H, GLU159H, GLU182H, GLU241H, GLU42H, GLU53G, GLY100G, GLY101H, GLY107G, GLY109G, GLY109H, GLY111H, GLY152H, GLY172H, GLY244H, GLY40G, GLY40H, GLY42G, GLY58H, GLY96G, GLY96H, HIS140H, HIS170H, HIS29H, HIS44H, ILE138H, ILE160G, ILE48G, ILE4H, ILE89G, LEU102H, LEU104G, LEU128G, LEU140G, LEU146H, LEU149H, LEU166G, LEU180H, LEU186H, LEU193H, LEU197H, LEU32G, LEU43H, LEU45H, LEU46G, LEU60H, LEU91H, LEU97H, LEU99G, LYS132G, LYS136G, LYS143H, LYS154G, LYS163G, LYS174G, LYS181H, LYS31H, LYS56G, MET168G, MET171G, MET32H, MET41H, MET49G, PHE106G, PHE108H, PHE131H, PHE141G, PHE144G, PHE173G, PHE203G, PHE203H, PHE204G, PHE51G, PRO110H, PRO121G, PRO123G, PRO133H, PRO177H, PRO179H, PRO184H, PRO205G, PRO207G, PRO43G, SER131G, SER133G, SER134G, SER134H, SER137G, SER139H, SER153G, SER156G, SER170G, SER171H, SER175G, SER177G, SER182G, SER189H, SER194H, SER195H, SER200H, SER206G, SER30G, SER45G, SER49H, SER57G, SER87G, SER93G, SER94H, SER95H, SER97G, THR141H, THR142G, THR145H, THR151H, THR161G, THR175H, THR39G, THR47G, THR50G, THR98G, TRP181G, TRP204H, TRP243H, TYR103H, TYR105G, TYR107H, TYR10H, TYR126G, TYR159G, TYR191H, TYR33H, TYR35G, TYR35H, TYR48H, TYR50H, VAL125G, VAL128H, VAL130H, VAL138G, VAL147H, VAL150G, VAL158G, VAL165G, VAL169H, VAL173H, VAL179G, VAL199H, VAL3G, VAL44G, VAL91G