3O6F

crystal structure of a human autoimmune tcr ms2-3c8 bound to mhc class ii self-ligand mbp/hla-dr4

• Total interactions analyzed: 28
• Total true interactions: 19
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 216
  • Norm. En. per Res.: -5.7216
• 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	-269.5348	-71.526	-894.814	-1235.8748	216	64	9	33725	7	79	69
A-C	-7.3856	-7.5157	-15.5107	-30.412	19	1	0	802	0	2	2
A-D	-14.9452	-1.468	-93.1616	-109.5748	56	16	1	4510	2	5	8
A-F	0.0	0.0	-0.1305	-0.1305	3	0	0	16	0	0	0
A-G	0.0	0.0	-2.8145	-2.8145	7	0	0	204	0	3	1
B-C	-15.9804	-7.6109	-54.5612	-78.1525	41	1	0	2289	0	7	5
B-D	-18.5836	1.1761	-75.6548	-93.0624	46	8	1	3308	0	4	3
B-E	0.0	0.0	-0.1279	-0.1279	3	0	0	21	0	0	0
B-F	0.0	0.0	-0.9807	-0.9807	2	0	0	69	0	0	0
B-G	-7.6309	4.3778	-37.6234	-40.8765	47	2	0	1868	0	5	12
C-D	-76.6677	-5.7078	-434.174	-516.5496	197	41	12	22600	5	38	34
C-E	0.0	0.0	-2.8356	-2.8356	7	0	0	155	0	4	2
C-F	0.0	3.3843	-46.1528	-42.7685	52	1	0	2076	0	6	13
E-F	-243.0189	-76.1555	-985.81	-1304.9845	234	65	9	35999	7	83	76
E-G	0.0	-7.7744	-16.8162	-24.5906	21	0	0	849	1	2	2
E-H	-14.222	-13.8267	-100.89	-128.9387	57	6	1	4410	1	5	8
F-G	-9.6657	-7.6618	-55.2007	-72.5282	43	2	1	2368	0	7	4
F-H	-12.4333	1.2438	-77.5179	-88.7074	47	10	1	3240	0	4	3
G-H	-32.6259	-16.9039	-551.491	-601.0209	189	51	12	22822	7	38	34

Interface residues

• A-B: ALA10A, ALA133B, ALA52A, ALA59A, ALA5B, ALA61A, ALA64A, ALA68A, ALA87B, ARG109B, ARG122B, ARG123B, ARG140A, ARG146A, ARG33B, ARG35B, ARG44A, ARG50A, ARG52B, ARG54B, ARG58B, ARG68B, ARG76A, ARG84B, ARG9B, ASN111B, ASN149B, ASN15A, ASN179B, ASN48B, ASN62A, ASN69A, ASN78A, ASN84A, ASN94A, ASP142A, ASP17A, ASP181A, ASP181B, ASP25A, ASP27A, ASP29A, ASP31B, ASP57B, ASP66A, ASP86B, CB9.3099710.44228, CYS107A, CYS108B, CYS146B, CYS44B, GLN121B, GLN178B, GLN185B, GLN18A, GLN39B, GLN63B, GLN8B, GLN9A, GLU116B, GLU11A, GLU127B, GLU141A, GLU21A, GLU30A, GLU38B, GLU43B, GLU47A, GLU4A, GLU4A5, GLU51B, GLU55A, GLU64B, GLU65B, GLU6B, GLU71A, GLU81B, GLU98A, GLY113B, GLY115B, GLY11B, GLY13B, GLY150B, GLY154B, GLY15B, GLY16B, GLY180B, GLY20A, GLY28A, GLY49A, GLY49B, GLY4B, GLY58A, GLY7B, GLY83B, HIS110B, HIS143A, HIS42B, HIS45B, HIS5A, HIS62B, ILE106A, ILE177B, ILE31A, ILE63A, ILE72A, ILE7A, ILE82A, ILE8A, LEU138A, LEU144A, LEU14A, LEU187B, LEU37B, LEU45A, LEU56B, LEU70A, LEU82B, LEU92A, LYS100B, LYS111A, LYS147A, LYS41B, LYS67A, LYS75A, MET23A, MET73A, PHE108A, PHE112A, PHE118B, PHE12A, PHE12B, PHE145A, PHE148A, PHE184B, PHE1B, PHE22A, PHE24A, PHE26A, PHE32A, PHE36B, PHE46B, PHE47B, PHE48A, PHE51A, PHE54A, PHE55B, PHE60B, PRO10B, PRO114A, PRO115A, PRO139A, PRO153B, PRO16A, PRO34B, PRO81A, PRO85B, PRO96A, SER117B, SER147B, SER14B, SER155B, SER19A, SER2B, SER53A, SER77A, SER95A, THR113A, THR119B, THR129B, THR135A, THR174B, THR183B, THR186B, THR32B, THR41A, THR50B, THR74A, THR80A, THR80B, THR83A, THR90A, THR93A, TRP168A, TRP182B, TRP3B, TRP43A, TRP90B, TYR107B, TYR112B, TYR131B, TYR13A, TYR150A, TYR152B, TYR59B, TYR61B, TYR66B, TYR79A, TYR89B, VAL104A, VAL114B, VAL116A, VAL120B, VAL124B, VAL128B, VAL130B, VAL145B, VAL148B, VAL40B, VAL53B, VAL65A, VAL67B, VAL6A, VAL79B, VAL85A, VAL97A
• A-C: ALA56A, ALA59A, ALA61A, ALA93C, ASN62A, ASN95C, GLN57A, GLU55A, GLY58A, GLY92C, LEU60A, LYS39A, LYS96C, PHE22A, PHE24A, PHE54A, SER53A, THR29C, THR94C
• A-D: ALA28D, ALA37A, ALA54D, ALA56A, ALA59A, ALA61A, ALA64A, ALA68A, ALA70D, ARG95D, ASN49D, ASN62A, ASN69A, ASP66A, GLN18A, GLN27D, GLN57A, GLN9A, GLU11A, GLU50D, GLU55A, GLU57D, GLU71A, GLY51D, GLY58A, GLY96D, GLY97D, HIS69D, ILE63A, ILE72A, LEU44D, LEU60A, LEU72D, LYS39A, LYS53D, LYS67A, LYS75A, MET36A, PHE22A, PHE24A, PHE32D, PHE54A, SER101D, SER48D, SER52D, SER71D, SER98D, THR29D, THR30D, THR47D, THR55D, TYR13A, TYR56D, TYR99D, VAL34A, VAL65A
• A-F: ARG50A, PHE1F, PHE51A
• A-G: ALA1G, ARG50A, GLU47A, LYS2G, PHE51A, SER24G, THR25G
• B-C: ALA102B, ALA103B, ALA5B, ALA93C, ARG67C, ARG9B, ASN111B, ASN95C, ASP105B, ASP30C, ASP95B, CYS108B, GLN99B, GLU6B, GLU98B, GLY28C, GLY49C, GLY4B, GLY7B, GLY91C, GLY92C, HIS110B, HIS33C, HIS48C, ILE26C, LEU50C, LYS100B, PHE1B, SER27C, SER2B, THR106B, THR25C, THR29C, THR51C, THR94C, TRP3B, TYR107B, TYR31C, TYR90C, VAL114B, VAL54C
• B-D: ALA102B, ALA103B, ALA28D, ALA5B, ALA70D, ARG95D, ARG9B, ASN100D, ASP25D, ASP95B, GLN27D, GLN8B, GLN93B, GLN99B, GLU50D, GLU6B, GLY11B, GLY13B, GLY15B, GLY16B, GLY4B, GLY7B, GLY96D, GLY97D, HIS104D, HIS42B, LEU103D, LEU72D, LEU96B, LYS100B, PHE12B, PHE26D, PRO102D, PRO10B, SER101D, SER14B, SER71D, SER98D, THR106B, THR29D, THR30D, THR73D, TRP3B, TYR107B, TYR89B, TYR99D
• B-E: ARG50E, PHE1B, PHE51E
• B-F: PHE1B, PHE1F
• B-G: ARG122B, ARG123B, ARG218B, ASN142G, ASN22G, ASN7G, ASP66G, CYS21G, GLN121B, GLN140G, GLN5G, GLU10G, GLU116B, GLU127B, GLU216B, HIS18G, ILE190G, LEU19G, LEU209B, LEU213B, LYS68G, MET9G, PHE118B, PRO126B, PRO207B, PRO20G, PRO6G, SER117B, SER196B, SER208B, SER211B, SER24G, SER69G, SER70G, SER8G, THR103G, THR210B, THR214B, THR25G, THR3G, THR4G, THR71G, TRP217B, TRP34G, TYR125B, VAL124B, VAL199B
• C-D: ALA117C, ALA126D, ALA133D, ALA141D, ALA147D, ALA171C, ALA173C, ALA182D, ALA198D, ALA1C, ALA237D, ALA239D, ALA46D, ALA93C, ARG110D, ARG122C, ARG162C, ARG187D, ARG193D, ARG195D, ARG242D, ARG36C, ARG80C, ARG95D, ASN100D, ASN107D, ASN113C, ASN169C, ASN176C, ASN49D, ASN95C, ASP115C, ASP123C, ASP128C, ASP136C, ASP148C, ASP150C, ASP155C, ASP160C, ASP173D, ASP194C, ASP30C, CYS132C, CYS145D, CYS182C, CYS92D, GLN120C, GLN139D, GLN175D, GLN180D, GLN36D, GLN37C, GLN40D, GLN41C, GLN4D, GLN58D, GLU124D, GLU129D, GLU132D, GLU134D, GLU156D, GLU179D, GLU238D, GLU44C, GLU57D, GLY100C, GLY102C, GLY106D, GLY108D, GLY149D, GLY169D, GLY42C, GLY91C, GLY92C, GLY96D, GLY97D, HIS104D, HIS137D, HIS167D, HIS33C, HIS48C, ILE135D, ILE153C, ILE91D, ILE98C, LEU103D, LEU104C, LEU121C, LEU133C, LEU143D, LEU146D, LEU159C, LEU177D, LEU190D, LEU194D, LEU38C, LEU42D, LEU44D, LEU50C, LEU97C, LYS125C, LYS129C, LYS140D, LYS147C, LYS156C, LYS167C, LYS178D, LYS39D, LYS96C, MET161C, MET164C, MET43D, MET45D, PHE105D, PHE128D, PHE134C, PHE137C, PHE166C, PHE196C, PHE200D, PHE32D, PHE89D, PHE99C, PRO102D, PRO114C, PRO116C, PRO130D, PRO174D, PRO176D, PRO181D, PRO39C, PRO43C, SER101D, SER124C, SER126C, SER127C, SER131D, SER136D, SER146C, SER149C, SER163C, SER168C, SER168D, SER170C, SER171D, SER186D, SER189D, SER191D, SER192D, SER197D, SER40C, SER41D, SER93D, SER98D, THR101C, THR135C, THR138D, THR142D, THR148D, THR154C, THR157C, THR172D, THR195C, THR199D, THR29C, THR30D, THR47D, THR55D, THR88C, THR94C, TRP174C, TRP201D, TRP240D, TRP8D, TYR119C, TYR152C, TYR188D, TYR31C, TYR34D, TYR35C, TYR45C, TYR56D, TYR86C, TYR90C, TYR90D, TYR99D, VAL118C, VAL125D, VAL127D, VAL131C, VAL144D, VAL151C, VAL158C, VAL170D, VAL172C, VAL196D, VAL84C
• C-E: ALA1C, ARG50E, GLU47E, LYS2C, PHE51E, SER24C, THR25C
• C-F: ARG122F, ARG123F, ARG195F, ARG218F, ASN142C, ASN22C, ASN7C, ASP66C, CYS21C, GLN121F, GLN140C, GLN5C, GLU10C, GLU116F, GLU127F, GLU193C, GLU216F, GLY197F, HIS18C, HIS23C, ILE190C, LEU19C, LEU209F, LEU213F, LYS68C, MET9C, PHE118F, PRO126F, PRO20C, PRO6C, SER117F, SER196F, SER208F, SER211F, SER24C, SER69C, SER70C, SER8C, THR103C, THR141C, THR210F, THR214F, THR25C, THR3C, THR4C, THR71C, TRP217F, TRP34C, TYR125F, VAL124F, VAL199F, VAL215F
• E-F: ALA10E, ALA52E, ALA59E, ALA5F, ALA61E, ALA64E, ALA68E, ALA87F, ARG109F, ARG122F, ARG123F, ARG140E, ARG146E, ARG22F, ARG33F, ARG35F, ARG44E, ARG50E, ARG52F, ARG54F, ARG58F, ARG68F, ARG76E, ARG84F, ARG9F, ASN103E, ASN111F, ASN149F, ASN15E, ASN179F, ASN48F, ASN62E, ASN69E, ASN78E, ASN84E, ASN94E, ASP142E, ASP171E, ASP17E, ASP181F, ASP25E, ASP27E, ASP29E, ASP31F, ASP57F, ASP66E, ASP86F, CYS107E, CYS108F, CYS44F, GLN121F, GLN178F, GLN185F, GLN18E, GLN39F, GLN63F, GLN8F, GLN9E, GLU116F, GLU11E, GLU127F, GLU141E, GLU166E, GLU21E, GLU30E, GLU38F, GLU3E, GLU43F, GLU47E, GLU4E, GLU55E, GLU64F, GLU65F, GLU6F, GLU71E, GLU81F, GLU88F, GLU98E, GLY113F, GLY115F, GLY11F, GLY13F, GLY150F, GLY154F, GLY15F, GLY169E, GLY16F, GLY17F, GLY180F, GLY20E, GLY23F, GLY25F, GLY26F, GLY27F, GLY28E, GLY28F, GLY30F, GLY49E, GLY49F, GLY4F, GLY58E, GLY7F, GLY83F, HIS110F, HIS143E, HIS149E, HIS167E, HIS42F, HIS45F, HIS5E, HIS62F, ILE106E, ILE177F, ILE31E, ILE63E, ILE72E, ILE7E, ILE82E, ILE8E, LEU138E, LEU144E, LEU14E, LEU170E, LEU187F, LEU19F, LEU37F, LEU45E, LEU56F, LEU70E, LEU82F, LEU92E, LYS100F, LYS111E, LYS147E, LYS2E, LYS41F, LYS67E, LYS75E, MET23E, MET73E, PHE108E, PHE112E, PHE118F, PHE12E, PHE12F, PHE145E, PHE148E, PHE184F, PHE1F, PHE22E, PHE24E, PHE26E, PHE32E, PHE36F, PHE46F, PHE47F, PHE48E, PHE51E, PHE54E, PHE55F, PHE60F, PRO10F, PRO114E, PRO115E, PRO139E, PRO153F, PRO16E, PRO173E, PRO34F, PRO81E, PRO85F, PRO96E, SER117F, SER133E, SER147F, SER14F, SER155F, SER18F, SER19E, SER24F, SER29F, SER2F, SER53E, SER77E, SER95E, THR113E, THR119F, THR129F, THR135E, THR174F, THR183F, THR186F, THR32F, THR41E, THR50F, THR74E, THR80E, THR80F, THR83E, THR90E, THR93E, TRP168E, TRP182F, TRP3F, TRP43E, TRP90F, TYR107F, TYR112F, TYR131F, TYR13E, TYR150E, TYR152F, TYR59F, TYR61F, TYR66F, TYR79E, TYR89F, VAL104E, VAL114F, VAL116E, VAL120F, VAL124F, VAL128F, VAL130F, VAL145F, VAL148F, VAL20F, VAL40F, VAL53F, VAL65E, VAL67F, VAL6E, VAL85E, VAL97E
• E-G: ALA56E, ALA59E, ALA61E, ALA93G, ASN62E, ASN95G, GLN57E, GLU55E, GLY58E, GLY91G, GLY92G, LEU60E, LYS2G, LYS96G, PHE22E, PHE24E, PHE54E, SER53E, THR29G, THR94G, TYR90G
• E-H: ALA28H, ALA37E, ALA54H, ALA56E, ALA59E, ALA61E, ALA64E, ALA68E, ALA70H, ARG95H, ASN49H, ASN62E, ASN69E, ASP66E, GLN18E, GLN27H, GLN57E, GLN9E, GLU11E, GLU50H, GLU55E, GLU57H, GLU71E, GLY51H, GLY58E, GLY96H, GLY97H, HIS69H, ILE63E, ILE72E, LEU44H, LEU60E, LEU72H, LYS39E, LYS53H, LYS67E, LYS75E, MET36E, PHE22E, PHE24E, PHE32E, PHE32H, PHE54E, SER101H, SER48H, SER52H, SER71H, SER98H, THR29H, THR30H, THR47H, THR55H, TYR13E, TYR56H, TYR99H, VAL34E, VAL65E
• F-G: ALA102F, ALA103F, ALA5F, ALA93G, ARG101F, ARG67G, ARG9F, ASN111F, ASN95G, ASP105F, ASP30G, ASP95F, GLN99F, GLU6F, GLU98F, GLY28G, GLY49G, GLY4F, GLY7F, GLY91G, GLY92G, HIS110F, HIS33G, HIS48G, ILE26G, LEU50G, LYS100F, LYS2G, PHE1F, SER27G, SER2F, THR106F, THR25G, THR29G, THR51G, THR94G, TRP3F, TYR107F, TYR31G, TYR45G, TYR90G, VAL114F, VAL54G
• F-H: ALA102F, ALA103F, ALA28H, ALA5F, ALA70H, ARG95H, ARG9F, ASN100H, ASP25H, ASP95F, GLN27H, GLN8F, GLN93F, GLN99F, GLU50H, GLU6F, GLY11F, GLY13F, GLY15F, GLY16F, GLY17F, GLY4F, GLY7F, GLY96H, GLY97H, HIS104H, HIS42F, LEU103H, LEU72H, LEU96F, LYS100F, PHE12F, PHE26H, PRO102H, PRO10F, SER101H, SER14F, SER71H, SER98H, THR106F, THR29H, THR30H, THR73H, TRP3F, TYR107F, TYR89F, TYR99H
• G-H: ALA117G, ALA126H, ALA133H, ALA141H, ALA147H, ALA171G, ALA173G, ALA198H, ALA237H, ALA239H, ALA46H, ALA93G, ARG110H, ARG122G, ARG162G, ARG187H, ARG193H, ARG195H, ARG242H, ARG36G, ARG95H, ASN100H, ASN107H, ASN113G, ASN169G, ASN176G, ASN49H, ASN95G, ASP115G, ASP123G, ASP128G, ASP136G, ASP150G, ASP155G, ASP160G, ASP173H, ASP194G, ASP30G, CYS132G, CYS145H, CYS92H, GLN120G, GLN139H, GLN175H, GLN180H, GLN36H, GLN37G, GLN40H, GLN41G, GLN4H, GLN58H, GLU124H, GLU129H, GLU132H, GLU134H, GLU179H, GLU238H, GLU44G, GLU57H, GLY100G, GLY102G, GLY106H, GLY108H, GLY149H, GLY169H, GLY42G, GLY91G, GLY92G, GLY97H, HIS104H, HIS137H, HIS167H, HIS33G, HIS48G, ILE135H, ILE153G, ILE91H, ILE98G, LEU103H, LEU104G, LEU121G, LEU133G, LEU143H, LEU146H, LEU159G, LEU177H, LEU190H, LEU194H, LEU38G, LEU42H, LEU44H, LEU50G, LEU97G, LYS125G, LYS129G, LYS140H, LYS156G, LYS167G, LYS178H, LYS39H, LYS96G, MET161G, MET164G, MET43H, MET45H, PHE105H, PHE128H, PHE134G, PHE137G, PHE166G, PHE196G, PHE200H, PHE32H, PHE89H, PHE99G, PRO102H, PRO114G, PRO116G, PRO130H, PRO174H, PRO176H, PRO181H, PRO39G, PRO43G, SER101H, SER124G, SER126G, SER127G, SER131H, SER136H, SER163G, SER168G, SER168H, SER170G, SER171H, SER175G, SER186H, SER189H, SER191H, SER192H, SER197H, SER40G, SER41H, SER93H, SER98H, THR101G, THR135G, THR138H, THR142H, THR148H, THR154G, THR157G, THR172H, THR195G, THR29G, THR29H, THR30H, THR47H, THR55H, THR88G, THR94G, TRP174G, TRP201H, TRP240H, TRP8H, TYR119G, TYR152G, TYR188H, TYR31G, TYR34H, TYR35G, TYR45G, TYR56H, TYR86G, TYR90G, TYR90H, TYR99H, VAL118G, VAL125H, VAL127H, VAL131G, VAL143G, VAL144H, VAL151G, VAL158G, VAL170H, VAL172G, VAL196H, VAL84G