2F54

directed evolution of human t cell receptor cdr2 residues by phage display dramatically enhances affinity for cognate peptide-mhc without increasing apparent cross-reactivity

• Total interactions analyzed: 45
• Total true interactions: 14
• Strongest Interaction:
  • Chains: H-K
  • Int. Res.: 22
  • Norm. En. per Res.: -4.2758
• Hub Node: A(4)

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	-25.5693	-100.2782	-340.872	-466.7195	124	8	2	12158	6	46	41
A-C	-36.9238	0.0	-259.578	-296.5018	83	16	5	9307	0	0	0
A-D	-37.4788	0.0	-74.7392	-112.218	46	11	0	2932	0	3	6
A-E	-3.829	-15.3454	-85.4734	-104.6478	58	12	2	4531	0	16	15
C-D	0.0	0.0	-90.8714	-90.8714	22	3	0	2354	0	0	0
C-E	-10.5963	0.0	-61.1674	-71.7637	24	2	1	2084	0	0	0
D-E	-107.4081	-14.4393	-41.0589	-162.9064	210	37	18	23607	6	43	38
F-G	-43.0556	-109.8735	-357.968	-510.897	125	16	2	12378	5	48	39
F-H	-52.5157	0.0	-259.556	-312.0717	87	12	5	9418	0	0	0
F-K	-17.4722	0.0	-59.6361	-77.1083	43	3	0	2476	0	4	5
F-L	0.0	-12.8507	-92.8499	-105.7006	57	4	2	4573	1	17	14
H-K	0.0	0.0	-94.0684	-94.0684	22	1	0	2291	0	0	0
H-L	-13.036	0.0	-55.8269	-68.8629	22	5	1	2028	0	0	0
K-L	-99.644	-21.4168	8.9841	-112.0767	215	37	19	24066	5	42	34

Interface residues

• A-B: ALA117A, ALA125A, ALA15B, ALA236A, ALA246A, ALA24A, ARG12B, ARG14A, ARG17A, ARG202A, ARG21A, ARG234A, ARG35A, ARG3B, ARG48A, ARG97A, ARG97B, ASN21B, ASN24B, ASP119A, ASP122A, ASP238A, ASP30A, ASP34B, ASP37A, ASP53B, ASP59B, ASP96B, ASP98B, CYS25B, CYS67B, GLN115A, GLN242A, GLN2B, GLN32A, GLN87A, GLN8B, GLN96A, GLU229A, GLU232A, GLU46A, GLU50B, GLY120A, GLY237A, GLY239A, GLY26A, GLY29B, HIS114A, HIS13B, HIS188A, HIS191A, HIS192A, HIS31B, HIS51B, HIS93A, ILE124A, ILE1B, ILE23A, ILE35B, ILE7B, LEU206A, LEU230A, LEU54B, LEU64B, LEU65B, LYS121A, LYS186A, LYS243A, LYS58B, LYS6B, MET0B, MET98A, MET99B, PHE22A, PHE22B, PHE241A, PHE30B, PHE36A, PHE56B, PHE62B, PHE8A, PHE9A, PRO14B, PRO235A, PRO32B, SER11A, SER11B, SER13A, SER207A, SER28B, SER33B, SER52B, SER55B, SER57B, SER61B, SER92A, THR10A, THR190A, THR200A, THR233A, THR240A, THR94A, TRP204A, TRP244A, TRP60B, TRP95B, TYR10B, TYR116A, TYR118A, TYR123A, TYR26B, TYR27A, TYR63B, TYR66B, TYR7A, TYR99A, VAL12A, VAL231A, VAL25A, VAL27B, VAL34A, VAL85B, VAL95A, VAL9B
• A-C: ALA139A, ALA140A, ALA149A, ALA150A, ALA153A, ALA158A, ALA24A, ALA69A, ARG157A, ARG170A, ARG35A, ARG65A, ARG75A, ARG97A, ASP77A, CYS164A, CYS9C, GLN155A, GLN72A, GLN8C, GLU148A, GLU166A, GLU55A, GLU63A, GLY100A, GLY26A, GLY62A, GLY79A, HIS114A, HIS151A, HIS70A, HIS74A, ILE124A, ILE52A, ILE6C, LEU156A, LEU160A, LEU168A, LEU2C, LEU3C, LEU78A, LEU81A, LYS144A, LYS146A, LYS66A, LYS68A, MET45A, MET4C, MET5A, PHE22A, PHE33A, PHE36A, PHE9A, SER1C, SER71A, THR142A, THR143A, THR163A, THR64A, THR73A, THR7C, THR80A, TRP133A, TRP147A, TRP167A, TRP51A, TRP5C, TYR116A, TYR118A, TYR123A, TYR159A, TYR171A, TYR59A, TYR7A, TYR84A, TYR99A, VAL152A, VAL25A, VAL28A, VAL34A, VAL67A, VAL76A, VAL95A
• A-D: ALA149A, ALA150A, ALA153A, ALA158A, ALA69A, ARG157A, ARG65A, ASN31D, ASP61A, GLN155A, GLN50D, GLN53D, GLN56D, GLU148A, GLU154A, GLU58A, GLU63A, GLY62A, GLY96D, GLY97D, HIS151A, HIS70A, ILE100D, ILE29D, ILE49D, LEU156A, LEU48D, LYS66A, LYS67D, LYS68A, SER51D, SER52D, SER95D, SER98D, THR163A, THR64A, THR73A, THR94D, TRP147A, TRP167A, TYR159A, TYR30D, TYR59A, TYR99D, VAL152A, VAL67A
• A-E: ALA149A, ALA150A, ALA50E, ALA69A, ARG44A, ARG65A, ARG66E, ARG75A, ASN26E, ASN96E, ASP54E, ASP61A, ASP77A, GLN155A, GLN23E, GLN43A, GLN55E, GLN72A, GLU19A, GLU28E, GLU70E, GLY49E, GLY51E, GLY62A, GLY79A, GLY95E, GLY98E, HIS151A, HIS27E, HIS70A, HIS74A, ILE52E, LYS146A, LYS66A, LYS68A, MET25E, MET30E, PHE36A, PRO20A, SER47E, SER67E, SER71A, THR53E, THR64A, THR68E, THR69E, THR73A, THR80A, THR97E, TRP147A, TYR29E, TYR46E, TYR93E, VAL152A, VAL48E, VAL67A, VAL76A, VAL94E
• C-D: ARG92D, ASN31D, GLN50D, GLY96D, GLY97D, ILE100D, ILE29D, ILE6C, LEU2C, LEU3C, MET4C, PRO101D, PRO93D, SER1C, SER95D, SER98D, THR7C, THR94D, TRP5C, TYR30D, TYR99D, VAL91D
• C-E: ASN26E, ASN96E, GLN23E, GLN8C, GLU28E, GLU99E, GLY95E, GLY98E, HIS27E, ILE6C, LEU100E, LEU3C, MET25E, MET4C, SER92E, THR69E, THR7C, THR97E, TRP5C, TYR29E, TYR46E, TYR93E, VAL48E, VAL94E
• D-E: ALA121D, ALA123E, ALA130E, ALA138E, ALA144E, ALA175D, ALA177D, ALA179E, ALA186E, ALA195E, ALA234E, ALA236E, ALA90D, ALA90E, ARG105D, ARG107E, ARG126D, ARG166D, ARG190E, ARG192E, ARG239E, ARG42E, ARG92D, ASN173D, ASN31D, ASN96E, ASP119D, ASP127D, ASP132D, ASP140D, ASP150E, ASP152D, ASP154D, ASP159D, ASP164D, ASP169D, ASP170E, ASP198D, ASP36E, ASP38D, ASP54E, CYS136D, CYS142E, CYS161D, CYS168E, GLN124D, GLN136E, GLN149D, GLN172E, GLN177E, GLN33D, GLN35E, GLN37D, GLN50D, GLN55E, GLN56D, GLU104E, GLU121E, GLU126E, GLU129E, GLU131E, GLU176E, GLU205D, GLU235E, GLU28E, GLU57E, GLU99E, GLY103E, GLY104D, GLY105E, GLY146E, GLY166E, GLY38E, GLY40D, GLY40E, GLY41D, GLY56E, GLY95E, GLY97D, GLY98E, HIS134E, HIS164E, HIS45E, ILE100D, ILE115D, ILE132E, ILE157D, ILE49D, ILE52E, LEU100E, LEU125D, LEU137D, LEU140E, LEU143E, LEU163D, LEU174E, LEU187E, LEU191E, LEU32D, LEU41E, LEU43D, LEU43E, LEU46D, LEU47D, LEU48D, LEU88D, LYS129D, LYS133D, LYS137E, LYS160D, LYS171D, LYS175E, LYS42D, MET165D, MET168D, MET30E, MET39E, PHE101E, PHE102E, PHE103D, PHE125E, PHE138D, PHE141D, PHE170D, PHE190D, PHE197E, PHE200D, PHE201D, PHE35D, PHE88E, PHE8E, PRO101D, PRO118D, PRO120D, PRO127E, PRO171E, PRO173E, PRO178E, PRO202D, PRO204D, PRO37E, PRO39D, PRO93D, SER128D, SER128E, SER130D, SER131D, SER133E, SER134D, SER150D, SER153D, SER165E, SER167D, SER172D, SER174D, SER179D, SER183E, SER188E, SER189E, SER194E, SER203D, SER233E, SER31E, SER45D, SER47E, SER51D, SER84D, SER91E, SER92E, SER98D, THR102D, THR135E, THR139D, THR139E, THR145E, THR158D, THR169E, THR44D, THR86D, THR97E, TRP156E, TRP178D, TRP198E, TRP237E, TRP34D, TYR123D, TYR156D, TYR185E, TYR29E, TYR30D, TYR33E, TYR46E, TYR93E, TYR99D, VAL122D, VAL122E, VAL124E, VAL135D, VAL141E, VAL147D, VAL155D, VAL162D, VAL163E, VAL167E, VAL176D, VAL193E, VAL48E, VAL86E, VAL91D, VAL94E
• F-G: ALA117F, ALA125F, ALA15G, ALA236F, ALA246F, ALA24F, ARG12G, ARG14F, ARG17F, ARG202F, ARG21F, ARG234F, ARG35F, ARG3G, ARG48F, ARG6F, ARG97F, ARG97G, ASN21G, ASN24G, ASP119F, ASP122F, ASP238F, ASP30F, ASP34G, ASP37F, ASP53G, ASP59G, ASP96G, ASP98G, CYS25G, CYS67G, GLN115F, GLN242F, GLN2G, GLN32F, GLN87F, GLN8G, GLN96F, GLU229F, GLU232F, GLU46F, GLY120F, GLY237F, GLY239F, GLY26F, GLY29G, HIS114F, HIS13G, HIS188F, HIS191F, HIS192F, HIS31G, HIS51G, HIS93F, ILE124F, ILE1G, ILE23F, ILE7G, LEU201F, LEU206F, LEU230F, LEU54G, LEU64G, LEU65G, LYS121F, LYS186F, LYS243F, LYS58G, LYS6G, MET0G, MET189F, MET98F, MET99G, PHE22F, PHE22G, PHE241F, PHE30G, PHE36F, PHE56G, PHE62G, PHE8F, PHE9F, PRO14G, PRO235F, PRO32G, SER11F, SER11G, SER13F, SER207F, SER28G, SER33G, SER52G, SER55G, SER57G, SER61G, SER92F, THR10F, THR190F, THR200F, THR233F, THR240F, THR94F, TRP204F, TRP244F, TRP60G, TRP95G, TYR10G, TYR113F, TYR116F, TYR118F, TYR123F, TYR26G, TYR27F, TYR63G, TYR66G, TYR7F, TYR99F, VAL12F, VAL231F, VAL25F, VAL27G, VAL34F, VAL95F, VAL9G
• F-H: ALA139F, ALA140F, ALA149F, ALA150F, ALA153F, ALA158F, ALA24F, ALA69F, ARG157F, ARG170F, ARG35F, ARG65F, ARG6F, ARG75F, ARG97F, ASP77F, CYS164F, CYS9H, GLN155F, GLN72F, GLN8H, GLU148F, GLU166F, GLU55F, GLU63F, GLY100F, GLY26F, GLY62F, HIS114F, HIS151F, HIS70F, HIS74F, ILE124F, ILE52F, ILE6H, LEU156F, LEU160F, LEU168F, LEU2H, LEU3H, LEU78F, LEU81F, LYS144F, LYS146F, LYS66F, LYS68F, MET45F, MET4H, MET5F, PHE22F, PHE33F, PHE36F, PHE8F, PHE9F, SER1H, SER71F, THR142F, THR143F, THR163F, THR64F, THR73F, THR7H, THR80F, TRP133F, TRP147F, TRP167F, TRP51F, TRP5H, TRP60F, TYR113F, TYR116F, TYR118F, TYR123F, TYR159F, TYR171F, TYR59F, TYR7F, TYR84F, TYR99F, VAL152F, VAL165F, VAL25F, VAL28F, VAL34F, VAL67F, VAL76F, VAL95F
• F-K: ALA149F, ALA150F, ALA158F, ALA69F, ARG65F, ASN31K, ASP61F, GLN155F, GLN50K, GLN53K, GLN56K, GLU148F, GLU154F, GLU58F, GLU63F, GLY62F, GLY96K, GLY97K, HIS151F, HIS70F, ILE100K, ILE29K, LEU156F, LEU48K, LYS66F, LYS67K, LYS68F, PRO93K, SER51K, SER52K, SER95K, SER98K, THR163F, THR73F, THR94K, TRP147F, TRP167F, TYR159F, TYR30K, TYR59F, TYR99K, VAL152F, VAL67F
• F-L: ALA149F, ALA150F, ALA50L, ALA69F, ARG44F, ARG65F, ARG66L, ARG75F, ASN26L, ASN96L, ASP54L, ASP61F, ASP77F, GLN155F, GLN23L, GLN43F, GLN55L, GLN72F, GLU19F, GLU28L, GLU63F, GLU70L, GLY49L, GLY51L, GLY62F, GLY79F, GLY95L, GLY98L, HIS151F, HIS27L, HIS70F, HIS74F, ILE52L, LYS146F, LYS66F, LYS68F, MET25L, PHE36F, SER47L, SER67L, SER71F, THR53L, THR64F, THR68L, THR69L, THR73F, THR80F, THR97L, TRP147F, TYR29L, TYR46L, TYR93L, VAL152F, VAL48L, VAL67F, VAL76F, VAL94L
• H-K: ARG92K, ASN31K, GLN50K, GLY96K, GLY97K, ILE100K, ILE29K, ILE6H, LEU2H, LEU3H, MET4H, PRO101K, PRO93K, SER1H, SER95K, SER98K, THR7H, THR94K, TRP5H, TYR30K, TYR99K, VAL91K
• H-L: ASN26L, ASN96L, GLN8H, GLU28L, GLU99L, GLY95L, GLY98L, HIS27L, ILE6H, LEU100L, LEU3H, MET25L, MET4H, SER92L, THR69L, THR7H, THR97L, TRP5H, TYR29L, TYR93L, VAL48L, VAL94L
• K-L: ALA121K, ALA123L, ALA130L, ALA138L, ALA144L, ALA175K, ALA177K, ALA179L, ALA186L, ALA195L, ALA234L, ALA236L, ALA90K, ALA90L, ARG105K, ARG107L, ARG126K, ARG166K, ARG190L, ARG192L, ARG239L, ARG42L, ARG92K, ASN173K, ASN31K, ASN96L, ASP119K, ASP127K, ASP132K, ASP140K, ASP150L, ASP152K, ASP154K, ASP159K, ASP164K, ASP169K, ASP170L, ASP36L, ASP38K, ASP54L, CYS136K, CYS142L, CYS161K, CYS168L, CYS89L, GLN124K, GLN136L, GLN149K, GLN172L, GLN177L, GLN33K, GLN35L, GLN37K, GLN4L, GLN50K, GLN53K, GLN55L, GLN56K, GLU104L, GLU126L, GLU129L, GLU131L, GLU176L, GLU235L, GLU28L, GLU57L, GLU99L, GLY103L, GLY104K, GLY105L, GLY106K, GLY146L, GLY166L, GLY38L, GLY40K, GLY40L, GLY41K, GLY56L, GLY95L, GLY96K, GLY97K, GLY98L, HIS134L, HIS164L, HIS45L, ILE100K, ILE110K, ILE132L, ILE157K, ILE49K, ILE52L, LEU100L, LEU125K, LEU137K, LEU140L, LEU143L, LEU163K, LEU174L, LEU187L, LEU191L, LEU32K, LEU41L, LEU43K, LEU43L, LEU46K, LEU47K, LEU48K, LEU88K, LYS0K, LYS129K, LYS133K, LYS137L, LYS160K, LYS171K, LYS175L, LYS42K, LYS7L, MET165K, MET168K, MET30L, MET39L, PHE101L, PHE102L, PHE103K, PHE125L, PHE138K, PHE141K, PHE170K, PHE190K, PHE197L, PHE200K, PHE201K, PHE35K, PHE88L, PHE8L, PRO101K, PRO118K, PRO120K, PRO127L, PRO171L, PRO173L, PRO178L, PRO202K, PRO204K, PRO37L, PRO39K, PRO93K, SER106L, SER128K, SER128L, SER130K, SER131K, SER133L, SER134K, SER150K, SER153K, SER165L, SER167K, SER172K, SER174K, SER179K, SER183L, SER188L, SER189L, SER194L, SER203K, SER233L, SER31L, SER45K, SER47L, SER51K, SER52K, SER91L, SER92L, SER98K, THR102K, THR135L, THR139K, THR139L, THR145L, THR158K, THR169L, THR199K, THR44K, THR86K, THR97L, TRP156L, TRP178K, TRP198L, TRP237L, TRP34K, TYR123K, TYR156K, TYR185L, TYR29L, TYR30K, TYR33L, TYR46L, TYR93L, TYR99K, VAL122K, VAL122L, VAL124L, VAL135K, VAL141L, VAL147K, VAL155K, VAL162K, VAL167L, VAL176K, VAL193L, VAL48L, VAL86L, VAL91K, VAL94L