2F53

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

• Total interactions analyzed: 10
• Total true interactions: 7
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 23
  • Norm. En. per Res.: -4.2511
• 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	-42.6504	-102.9668	-343.55	-489.1672	124	8	2	12430	4	45	40
A-C	-56.3364	0.0	-248.353	-304.6894	82	15	5	9231	0	0	0
A-D	0.0	0.0	-83.6157	-83.6157	40	2	0	2908	0	4	4
A-E	-22.4599	-15.2527	-114.21	-151.9226	59	5	2	4972	1	16	15
C-D	0.0	0.0	-97.7746	-97.7746	23	0	0	2339	0	0	0
C-E	-16.3069	0.0	-61.5591	-77.866	25	3	1	2011	0	0	0
D-E	-75.9584	-14.7014	-142.254	-232.9138	208	25	18	23076	6	47	34

Interface residues

• A-B: ALA117A, ALA125A, ALA15B, ALA236A, ALA246A, ALA24A, ARG12B, ARG14A, ARG17A, ARG202A, ARG21A, ARG234A, ARG35A, ARG3B, ARG48A, ARG6A, ARG97A, ARG97B, ASN21B, ASN24B, ASP119A, ASP122A, ASP238A, ASP30A, ASP34B, ASP37A, ASP53B, ASP59B, ASP96B, ASP98B, CYS25B, GLN115A, GLN242A, GLN2B, GLN32A, GLN87A, GLN8B, GLN96A, GLU229A, GLU232A, GLU46A, GLY120A, GLY237A, GLY239A, GLY26A, GLY29B, GLY91A, HIS114A, HIS13B, HIS188A, HIS191A, HIS192A, HIS31B, HIS51B, HIS93A, ILE124A, ILE1B, ILE23A, 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, 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, TYR67B, TYR7A, TYR99A, VAL12A, VAL194A, VAL231A, VAL25A, VAL27B, VAL34A, VAL85B, VAL95A, VAL9B
• A-C: ALA139A, ALA140A, ALA150A, ALA153A, ALA158A, ALA24A, ALA69A, ARG157A, ARG170A, ARG65A, ARG6A, ARG75A, ARG97A, ASP77A, CYS164A, CYS9C, GLN155A, GLN72A, GLN8C, GLU148A, GLU166A, GLU55A, GLU63A, 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, PHE8A, 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, ARG131A, ARG157A, ARG65A, ASP61A, GLN155A, GLN53D, GLU148A, GLU154A, GLU58A, GLU63A, GLY62A, GLY96D, GLY97D, HIS151A, HIS70A, ILE100D, LEU156A, LYS66A, LYS67D, LYS68A, PHE51D, PRO50D, SER95D, SER98D, THR163A, THR64A, THR94D, TRP167A, TRP52D, TYR159A, TYR30D, TYR59A, TYR99D, VAL152A, VAL67A
• A-E: ALA149A, ALA150A, ALA69A, ARG44A, ARG65A, ARG66E, ARG75A, ASN26E, ASN96E, ASP54E, ASP61A, ASP71E, ASP77A, GLN155A, GLN23E, GLN43A, GLN55E, GLN72A, GLU19A, GLU28E, GLU70E, GLY51E, GLY62A, GLY79A, GLY95E, GLY98E, HIS151A, HIS27E, HIS70A, HIS74A, LYS146A, LYS66A, LYS68A, MET25E, MET30E, MET52E, PHE36A, PRO20A, SER47E, SER49E, SER67E, SER71A, THR53E, THR64A, THR68E, THR69E, THR73A, THR80A, THR97E, TRP147A, TYR29E, TYR46E, TYR93E, VAL152A, VAL48E, VAL50E, VAL67A, VAL76A, VAL94E
• C-D: ARG92D, ASN31D, GLY96D, GLY97D, ILE100D, ILE29D, ILE6C, LEU2C, LEU3C, MET4C, PHE51D, PRO101D, PRO93D, SER1C, SER95D, SER98D, THR7C, THR94D, TRP52D, TRP5C, TYR30D, TYR99D, VAL91D
• C-E: ARG66E, 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, ARG184E, ARG190E, ARG192E, ARG239E, ARG42E, ARG92D, ASN173D, ASN180D, ASN31D, ASN96E, ASP119D, ASP127D, ASP132D, ASP140D, ASP150E, ASP154D, ASP159D, ASP164D, ASP169D, ASP170E, ASP36E, ASP38D, ASP54E, CYS136D, CYS142E, CYS161D, CYS168E, CYS89E, GLN124D, GLN136E, GLN149D, GLN172E, GLN177E, GLN33D, GLN35E, GLN37D, GLN53D, GLN55E, GLN56D, GLU104E, GLU121E, GLU126E, GLU129E, GLU131E, GLU153E, GLU176E, GLU235E, GLU28E, GLU57E, GLU99E, GLY103E, GLY104D, GLY105E, GLY146E, GLY166E, GLY38E, GLY40D, GLY40E, GLY42D, GLY56E, GLY95E, GLY96D, GLY97D, GLY98E, HIS134E, HIS164E, HIS45E, ILE100D, ILE115D, ILE132E, ILE157D, ILE49D, LEU100E, LEU125D, LEU137D, LEU140E, LEU143E, LEU163D, LEU174E, LEU187E, LEU191E, LEU32D, LEU41E, LEU43D, LEU43E, LEU46D, LEU47D, LEU48D, LEU88D, LYS129D, LYS133D, LYS137E, LYS160D, LYS171D, LYS175E, LYS41D, LYS7E, MET165D, MET168D, MET30E, MET39E, MET52E, PHE101E, PHE102E, PHE103D, PHE125E, PHE138D, PHE141D, PHE170D, PHE190D, PHE197E, PHE205E, PHE35D, PHE51D, PHE88E, PHE8E, PRO101D, PRO118D, PRO120D, PRO127E, PRO171E, PRO173E, PRO178E, PRO37E, PRO39D, PRO50D, PRO93D, SER128D, SER128E, SER130D, SER131D, SER133E, SER134D, SER153D, SER165E, SER167D, SER172D, SER174D, SER179D, SER183E, SER188E, SER189E, SER194E, SER233E, SER31E, SER45D, SER47E, SER91E, SER92E, SER98D, THR102D, THR135E, THR139D, THR139E, THR145E, THR158D, THR169E, THR44D, THR86D, THR97E, TRP156E, TRP178D, TRP198E, TRP237E, TRP34D, TRP52D, TYR123D, TYR156D, TYR185E, TYR29E, TYR30D, TYR33E, TYR46E, TYR93E, TYR99D, VAL122D, VAL122E, VAL124E, VAL135D, VAL141E, VAL147D, VAL155D, VAL162D, VAL167E, VAL176D, VAL193E, VAL48E, VAL86E, VAL91D, VAL94E