3FFC

crystal structure of cf34 tcr in complex with hla-b8/flr

• Total interactions analyzed: 45
• Total true interactions: 19
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 93
  • Norm. En. per Res.: -5.4718
• Hub Node: A(6)

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	-42.4768	-72.7003	-404.909	-520.0861	134	25	2	14251	5	48	43
A-C	-65.8012	-105.5227	-337.553	-508.8769	93	18	7	11749	6	11	13
A-D	-10.9851	-4.1905	-110.12	-125.2955	50	5	0	4092	0	14	21
A-E	-8.4786	-9.1693	-101.985	-119.6329	62	9	0	4737	0	9	11
A-F	0.0	30.9664	-23.0114	7.955	27	8	2	1604	0	11	16
A-G	-6.8671	48.1002	-87.8188	-46.5856	46	3	0	3013	1	30	30
B-F	-8.6815	66.0392	-95.6126	-38.2549	50	3	0	3175	0	30	29
B-J	-23.9785	-7.9628	-38.7454	-70.6867	38	2	0	1975	1	21	21
C-D	0.0	0.0	-10.6417	-10.6417	10	0	0	307	0	1	0
C-E	-14.3467	0.0	-50.4326	-64.7793	26	4	3	1850	0	2	0
D-E	-34.6755	-92.726	134.404	7.0025	215	37	13	23797	6	37	34
E-G	-27.8513	-13.5827	-39.8884	-81.3223	40	3	0	2000	3	20	21
F-G	-89.8587	-51.965	-387.001	-528.8247	136	34	2	14342	4	49	42
F-H	-80.6131	-93.149	-340.142	-513.9041	94	18	7	11741	5	11	12
F-I	-8.3872	-3.5328	-111.818	-123.738	49	5	0	4076	0	14	21
F-J	-5.7771	-9.3427	-89.4134	-104.5332	62	12	1	4890	0	10	11
H-I	0.0	0.0	-9.4457	-9.4457	10	0	0	297	0	1	0
H-J	0.0	0.0	-50.1856	-50.1856	26	2	3	1943	0	2	1
I-J	-55.4807	-80.2712	164.303	28.5511	220	29	13	24428	8	37	36

Interface residues

• A-B: ALA117A, ALA11A, ALA125A, ALA15B, ALA236A, ALA246A, ALA40A, ALA41A, ARG111A, ARG12B, ARG14A, ARG17A, ARG202A, ARG21A, ARG234A, ARG239A, ARG35A, ARG3B, ARG6A, ARG97B, ASN114A, ASN21B, ASN24B, ASP102A, ASP119A, ASP122A, ASP238A, ASP29A, ASP30A, ASP34B, ASP37A, ASP39A, ASP53B, ASP59B, ASP96B, ASP98B, ASP9A, CYS25B, GLN115A, GLN242A, GLN2B, GLN32A, GLN87A, GLN8B, GLN96A, GLU229A, GLU232A, GLU45A, GLU46A, GLU50B, GLY120A, GLY207A, GLY237A, GLY26A, GLY29B, GLY91A, HIS113A, HIS13B, HIS188A, HIS191A, HIS192A, HIS31B, HIS51B, HIS84B, HIS93A, ILE124A, ILE1B, ILE23A, ILE35B, ILE7B, LEU206A, LEU230A, LEU23B, LEU54B, LEU64B, LEU65B, LEU95A, LYS121A, LYS186A, LYS243A, LYS58B, LYS6B, MET0B, MET12A, MET98A, MET99B, PHE22B, PHE241A, PHE30B, PHE56B, PHE62B, PHE8A, PRO14B, PRO235A, PRO32B, PRO47A, SER11B, SER13A, SER24A, SER28B, SER33B, SER42A, SER4A, SER52B, SER55B, SER57B, SER61B, SER92A, SER97A, THR10A, THR190A, THR200A, THR233A, THR240A, THR94A, TRP204A, TRP244A, TRP60B, TRP95B, TYR10B, TYR116A, TYR118A, TYR123A, TYR26B, TYR27A, TYR63B, TYR66B, TYR67B, TYR7A, TYR99A, VAL231A, VAL25A, VAL27B, VAL9B
• A-C: ALA117A, ALA11A, ALA139A, ALA140A, ALA149A, ALA150A, ALA153A, ALA158A, ALA6C, ARG151A, ARG157A, ARG170A, ARG35A, ARG3C, ARG5C, ARG62A, ARG75A, ASN114A, ASN63A, ASN70A, ASN80A, ASP156A, ASP74A, ASP9A, CYS164A, GLN115A, GLN144A, GLN155A, GLN65A, GLN72A, GLN96A, GLU166A, GLU55A, GLU58A, GLU76A, GLY100A, GLY26A, GLY4C, GLY8C, HIS113A, ILE124A, ILE142A, ILE23A, ILE52A, ILE66A, LEU126A, LEU160A, LEU168A, LEU2C, LEU78A, LEU81A, LEU95A, LEU9C, LYS146A, LYS68A, MET5A, MET98A, PHE1C, PHE22A, PHE33A, PHE36A, PHE67A, PHE8A, SER24A, SER77A, SER97A, THR10A, THR143A, THR163A, THR64A, THR69A, THR71A, THR73A, TRP133A, TRP147A, TRP167A, TRP51A, TRP60A, TYR116A, TYR118A, TYR123A, TYR159A, TYR171A, TYR59A, TYR7A, TYR7C, TYR84A, TYR85A, TYR99A, VAL152A, VAL25A, VAL28A, VAL34A
• A-D: ALA158A, ARG103D, ARG108A, ARG157A, ARG169A, ARG170A, ARG62A, ASN108D, ASN63A, ASP105D, ASP29D, ASP60D, ASP61A, CYS164A, GLN109D, GLN61D, GLN65A, GLU104D, GLU154A, GLU161A, GLU166A, GLU55A, GLU58A, GLY107D, GLY162A, GLY56A, GLY57D, ILE66A, LEU160A, LEU168A, LYS78D, PHE110D, PRO30D, PRO57A, SER28D, SER31D, SER58D, THR106D, THR163A, THR27D, TRP167A, TRP60A, TYR111D, TYR159A, TYR171A, TYR32D, TYR55D, TYR59A, TYR59D, VAL165A
• A-E: ALA115E, ALA149A, ALA150A, ALA153A, ALA158A, ALA30E, ARG151A, ARG157A, ARG62A, ASN58E, ASN59E, ASN63A, ASN70A, ASP117E, ASP156A, ASP67E, ASP68E, CYS164A, GLN119E, GLN155A, GLN55E, GLN57E, GLN65A, GLN72A, GLU148A, GLU154A, GLU161A, GLU76A, GLY113E, GLY114E, GLY162A, GLY28E, GLY60E, HIS29E, ILE26E, ILE66A, LEU160A, LEU52E, LYS146A, LYS68A, PHE108E, PHE56E, PHE67A, SER107E, SER112E, SER27E, SER69E, THR109E, THR111E, THR116E, THR163A, THR31E, THR64A, THR69A, THR73A, TRP110E, TYR120E, TYR159A, TYR40E, VAL152A, VAL61E, VAL66E
• A-F: ALA40A, ALA40F, ALA41A, ALA41F, ARG14A, ARG14F, ARG17A, ARG17F, ARG21A, ARG21F, ARG44A, ARG44F, ASP39A, ASP39F, GLU45A, GLU45F, GLY16A, GLY16F, GLY18A, GLY18F, MET12A, MET12F, PRO43A, PRO43F, SER38A, SER42A, SER42F
• A-G: ALA90A, ARG14A, ARG17A, ARG45G, ARG75A, ARG79A, ARG81G, ARG82A, ASN83G, ASP34G, ASP38G, GLN72A, GLN89G, GLU19A, GLU36G, GLU44G, GLU47G, GLU76A, GLU89A, GLY16A, GLY18A, GLY43G, HIS51G, HIS84G, ILE35G, ILE46G, ILE92G, LEU39G, LEU87G, LYS48G, LYS68A, PHE22A, PRO15A, PRO20A, PRO90G, SER13A, SER33G, SER88A, SER88G, THR69A, THR71A, TYR66G, VAL37G, VAL49G, VAL82G, VAL85G
• B-F: ALA90F, ARG14F, ARG17F, ARG45B, ARG75F, ARG79F, ARG81B, ARG82F, ASN83B, ASP34B, ASP38B, GLN65F, GLN72F, GLN89B, GLU19F, GLU36B, GLU44B, GLU47B, GLU76F, GLU89F, GLY16F, GLY18F, GLY43B, HIS51B, HIS84B, ILE35B, ILE46B, ILE92B, LEU39B, LEU40B, LEU64B, LEU87B, LYS48B, LYS68F, PHE22F, PRO15F, PRO20F, PRO90B, SER13F, SER33B, SER88B, SER88F, THR64F, THR69F, THR71F, TYR66B, VAL37B, VAL49B, VAL82B, VAL85B
• B-J: ALA78J, ARG45B, ARG80J, ASN17B, ASN42B, ASN59J, ASP67J, ASP68J, ASP74J, ASP76B, GLN57J, GLN92J, GLU44B, GLU47B, GLU69B, GLU77B, GLU79J, GLY18B, GLY43B, GLY60J, GLY84J, ILE46B, LEU40B, LEU81J, LYS19B, LYS41B, LYS48B, LYS83J, LYS90J, PHE56J, PRO93J, SER20B, SER77J, THR71B, THR73B, TYR78B, VAL61J, VAL66J
• C-D: ARG103D, ASP105D, ASP29D, GLU104D, GLY107D, LEU2C, PHE1C, PRO30D, SER31D, THR106D
• C-E: ALA30E, ALA6C, ARG3C, ARG5C, ARG80E, ASN58E, GLN57E, GLY113E, GLY28E, GLY4C, GLY8C, HIS29E, ILE26E, LEU2C, PHE108E, PHE1C, SER107E, SER112E, SER27E, THR109E, THR111E, THR116E, THR31E, TRP110E, TYR7C, VAL66E
• D-E: ALA101D, ALA105E, ALA115E, ALA130D, ALA142E, ALA149E, ALA157E, ALA163E, ALA184D, ALA186D, ALA198E, ALA205E, ALA214E, ALA253E, ALA255E, ARG103D, ARG126E, ARG135D, ARG175D, ARG203E, ARG209E, ARG211E, ARG258E, ARG9E, ASN108D, ASN126D, ASN182D, ASP105D, ASP117E, ASP128D, ASP136D, ASP141D, ASP149D, ASP161D, ASP163D, ASP168D, ASP173D, ASP178D, ASP189E, ASP260E, ASP60D, ASP67E, ASP68E, CYS100D, CYS104E, CYS145D, CYS161E, CYS170D, CYS187E, GLN109D, GLN119E, GLN133D, GLN155E, GLN158D, GLN191E, GLN196E, GLN43E, GLN44D, GLN44E, GLN48E, GLN55E, GLN56D, GLN6D, GLN6E, GLN70E, GLU104D, GLU140E, GLU145E, GLU148E, GLU150E, GLU172E, GLU195E, GLU254E, GLU49D, GLY107D, GLY113D, GLY113E, GLY114E, GLY115D, GLY122E, GLY124E, GLY165E, GLY185E, GLY33D, GLY47E, GLY48D, GLY49E, GLY57D, HIS153E, HIS183E, ILE124D, ILE151E, ILE166D, ILE45E, ILE51D, ILE54D, LEU103E, LEU134D, LEU146D, LEU159E, LEU162E, LEU172D, LEU193E, LEU206E, LEU210E, LEU39D, LEU46E, LEU52E, LEU53E, LYS138D, LYS142D, LYS156E, LYS169D, LYS180D, LYS194E, LYS51E, MET102D, MET174D, MET177D, MET50D, MET97D, PHE110D, PHE112D, PHE121E, PHE144E, PHE147D, PHE150D, PHE179D, PHE209D, PHE210D, PHE216E, PHE224E, PHE40D, PHE52D, PHE99D, PRO123E, PRO129D, PRO146E, PRO190E, PRO192E, PRO197E, PRO211D, PRO50E, SER107E, SER112E, SER137D, SER139D, SER140D, SER143D, SER147E, SER152E, SER159D, SER162D, SER176D, SER181D, SER183D, SER184E, SER188D, SER202E, SER207E, SER208E, SER212D, SER213E, SER31D, SER46D, SER47D, SER58D, SER69E, SER95D, THR106D, THR109E, THR111E, THR114D, THR116E, THR118E, THR119D, THR148D, THR154E, THR158E, THR164E, THR167D, THR188E, TRP110E, TRP175E, TRP187D, TRP217E, TRP256E, TRP41D, TRP41E, TYR10E, TYR111D, TYR120E, TYR132D, TYR165D, TYR204E, TYR32D, TYR40E, TYR42D, TYR42E, TYR55D, TYR59D, VAL101E, VAL131D, VAL141E, VAL143E, VAL144D, VAL156D, VAL160E, VAL164D, VAL171D, VAL185D, VAL186E, VAL212E, VAL53D, VAL66E
• E-G: ALA78E, ARG45G, ARG80E, ASN17G, ASN42G, ASN59E, ASP67E, ASP68E, ASP74E, ASP76G, GLN57E, GLN92E, GLU16G, GLU44G, GLU47G, GLU69G, GLU77G, GLU79E, GLY18G, GLY43G, GLY60E, GLY84E, ILE46G, ILE54E, LEU40G, LEU81E, LYS19G, LYS41G, LYS48G, LYS83E, LYS90E, PHE56E, PRO93E, SER20G, SER77E, THR71G, THR73G, TYR78G, VAL61E, VAL66E
• F-G: ALA117F, ALA11F, ALA125F, ALA15G, ALA236F, ALA246F, ALA40F, ALA41F, ARG12G, ARG14F, ARG17F, ARG202F, ARG21F, ARG234F, ARG239F, ARG35F, ARG3G, ARG6F, ARG82F, ARG97G, ASN114F, ASN21G, ASN24G, ASP102F, ASP119F, ASP122F, ASP238F, ASP29F, ASP30F, ASP34G, ASP37F, ASP39F, ASP53G, ASP59G, ASP96G, ASP98G, ASP9F, CYS25G, GLN115F, GLN242F, GLN2G, GLN32F, GLN87F, GLN8G, GLN96F, GLU229F, GLU232F, GLU45F, GLU46F, GLY120F, GLY207F, GLY237F, GLY26F, GLY29G, GLY91F, HIS113F, HIS13G, HIS188F, HIS191F, HIS192F, HIS31G, HIS51G, HIS93F, ILE124F, ILE1G, ILE23F, ILE35G, ILE7G, LEU206F, LEU230F, LEU54G, LEU64G, LEU65G, LEU95F, LYS121F, LYS186F, LYS243F, LYS58G, LYS6G, MET0G, MET12F, MET5F, MET98F, MET99G, PHE22G, PHE241F, PHE30G, PHE36F, PHE56G, PHE62G, PHE8F, PRO14G, PRO193F, PRO235F, PRO32G, PRO47F, SER11G, SER13F, SER24F, SER28G, SER33G, SER42F, SER4F, SER52G, SER55G, SER57G, SER61G, SER88F, SER92F, SER97F, THR10F, THR190F, THR200F, THR233F, THR240F, THR94F, TRP204F, TRP244F, TRP60G, TRP95G, TYR10G, TYR116F, TYR118F, TYR123F, TYR26G, TYR27F, TYR63G, TYR66G, TYR67G, TYR7F, TYR85F, TYR99F, VAL231F, VAL25F, VAL27G, VAL9G
• F-H: ALA117F, ALA11F, ALA139F, ALA140F, ALA149F, ALA150F, ALA153F, ALA158F, ALA6H, ARG151F, ARG157F, ARG170F, ARG35F, ARG3H, ARG5H, ARG62F, ARG75F, ARG79F, ASN114F, ASN63F, ASN70F, ASN80F, ASP156F, ASP74F, ASP9F, CYS164F, GLN115F, GLN144F, GLN155F, GLN65F, GLN72F, GLN96F, GLU166F, GLU55F, GLU58F, GLU76F, GLY100F, GLY26F, GLY4H, GLY8H, HIS113F, ILE124F, ILE142F, ILE23F, ILE52F, ILE66F, LEU126F, LEU160F, LEU168F, LEU2H, LEU78F, LEU81F, LEU95F, LEU9H, LYS146F, LYS68F, MET5F, MET98F, PHE1H, PHE22F, PHE33F, PHE36F, PHE67F, PHE8F, SER24F, SER77F, SER97F, THR10F, THR143F, THR163F, THR64F, THR69F, THR71F, THR73F, TRP133F, TRP147F, TRP167F, TRP51F, TRP60F, TYR116F, TYR118F, TYR123F, TYR159F, TYR171F, TYR59F, TYR7F, TYR7H, TYR84F, TYR85F, TYR99F, VAL152F, VAL25F, VAL28F, VAL34F
• F-I: ALA158F, ARG103I, ARG108F, ARG157F, ARG169F, ARG170F, ARG62F, ASN108I, ASN63F, ASP105I, ASP29I, ASP60I, ASP61F, CYS164F, GLN109I, GLN61I, GLN65F, GLU104I, GLU161F, GLU166F, GLU55F, GLU58F, GLY107I, GLY162F, GLY56F, GLY57I, ILE66F, LEU109F, LEU168F, LYS78I, PHE110I, PRO30I, PRO57F, SER28I, SER31I, SER58I, THR106I, THR163F, THR27I, TRP167F, TRP60F, TYR111I, TYR159F, TYR171F, TYR32I, TYR55I, TYR59F, TYR59I, VAL165F
• F-J: ALA115J, ALA149F, ALA150F, ALA153F, ALA158F, ALA30J, ARG151F, ARG157F, ARG62F, ASN58J, ASN59J, ASN63F, ASN70F, ASP117J, ASP156F, ASP67J, ASP68J, ASP74F, CYS164F, GLN119J, GLN155F, GLN55J, GLN57J, GLN65F, GLN72F, GLU154F, GLU161F, GLU76F, GLY113J, GLY114J, GLY162F, GLY28J, GLY60J, HIS29J, ILE26J, ILE66F, LEU160F, LEU52J, LYS68F, PHE108J, PHE67F, SER107J, SER112J, SER27J, SER69J, THR109J, THR111J, THR116J, THR163F, THR31J, THR64F, THR69F, THR71F, THR73F, TRP110J, TRP167F, TYR120J, TYR159F, TYR40J, VAL152F, VAL61J, VAL66J
• H-I: ARG103I, ASP105I, ASP29I, GLU104I, GLY107I, LEU2H, PHE1H, PRO30I, SER31I, THR106I
• H-J: ALA30J, ALA6H, ARG3H, ARG5H, ARG80J, ASN58J, GLN57J, GLY113J, GLY28J, GLY4H, GLY8H, HIS29J, ILE26J, LEU2H, PHE108J, PHE1H, SER106J, SER107J, SER112J, SER27J, THR109J, THR111J, THR116J, THR31J, TRP110J, TYR7H
• I-J: ALA101I, ALA105J, ALA115J, ALA130I, ALA142J, ALA149J, ALA157J, ALA163J, ALA184I, ALA186I, ALA205J, ALA214J, ALA253J, ALA255J, ALA259J, ARG103I, ARG126J, ARG135I, ARG175I, ARG203J, ARG209J, ARG211J, ARG258J, ARG9J, ASN108I, ASN126I, ASN182I, ASN189I, ASP105I, ASP117J, ASP128I, ASP136I, ASP141I, ASP149I, ASP161I, ASP163I, ASP168I, ASP173I, ASP189J, ASP260J, ASP60I, ASP67J, ASP68J, CYS100I, CYS104J, CYS145I, CYS161J, CYS170I, CYS187J, GLN109I, GLN119J, GLN133I, GLN155J, GLN158I, GLN191J, GLN196J, GLN43J, GLN44I, GLN44J, GLN48J, GLN55J, GLN56I, GLN6I, GLN70J, GLU104I, GLU140J, GLU145J, GLU148J, GLU150J, GLU172J, GLU195J, GLU254J, GLU49I, GLY107I, GLY113I, GLY113J, GLY114J, GLY115I, GLY122J, GLY124J, GLY165J, GLY185J, GLY257J, GLY33I, GLY47J, GLY48I, GLY49J, GLY57I, HIS153J, HIS183J, ILE124I, ILE151J, ILE166I, ILE45J, ILE51I, ILE54I, ILE54J, LEU103J, LEU134I, LEU146I, LEU159J, LEU162J, LEU172I, LEU193J, LEU206J, LEU210J, LEU39I, LEU46J, LEU52J, LEU53J, LEU92I, LYS138I, LYS142I, LYS156J, LYS169I, LYS180I, LYS194J, LYS51J, MET102I, MET174I, MET177I, MET50I, MET97I, PHE110I, PHE112I, PHE121J, PHE144J, PHE147I, PHE150I, PHE179I, PHE199I, PHE209I, PHE210I, PHE216J, PHE40I, PHE52I, PHE99I, PRO123J, PRO127I, PRO129I, PRO146J, PRO190J, PRO192J, PRO197J, PRO211I, PRO50J, SER106J, SER107J, SER112J, SER137I, SER139I, SER140I, SER143I, SER147J, SER152J, SER159I, SER162I, SER176I, SER181I, SER183I, SER184J, SER188I, SER202J, SER207J, SER208J, SER212I, SER213J, SER31I, SER46I, SER47I, SER58I, SER69J, SER95I, THR106I, THR109J, THR111J, THR114I, THR116J, THR118J, THR119I, THR148I, THR154J, THR158J, THR164J, THR167I, THR188J, TRP110J, TRP175J, TRP187I, TRP217J, TRP256J, TRP41I, TRP41J, TYR10J, TYR111I, TYR120J, TYR132I, TYR165I, TYR204J, TYR32I, TYR40J, TYR42I, TYR42J, TYR55I, TYR59I, VAL101J, VAL131I, VAL141J, VAL143J, VAL144I, VAL156I, VAL160J, VAL164I, VAL171I, VAL185I, VAL186J, VAL212J, VAL4J, VAL53I, VAL66J