2ESV

structure of the hla-e-vmaprtlil/kk50.4 tcr complex

• Total interactions analyzed: 10
• Total true interactions: 7
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 134
  • Norm. En. per Res.: -4.0341
• 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	-38.5863	-104.9849	-396.994	-540.5651	134	4	2	13758	5	42	41
A-P	-34.7755	-11.3424	-274.35	-320.4679	86	16	4	10401	2	7	8
A-D	0.0	7.2805	-57.3375	-50.057	50	5	1	3056	0	20	17
A-E	-11.9432	-67.6337	-82.6354	-162.2123	53	4	2	3606	8	28	30
P-D	-28.3251	0.0	-44.9604	-73.2855	19	2	0	1502	0	1	3
P-E	-13.5544	20.1152	-46.2588	-39.6979	22	2	1	1703	2	4	2
D-E	-89.8152	-20.0764	122.968	13.0764	203	24	13	22791	6	48	44

Interface residues

• A-B: ALA117A, ALA15B, ALA236A, ALA246A, ALA40A, ARG111A, ARG12B, ARG14A, ARG17A, ARG202A, ARG21A, ARG234A, ARG35A, ARG3B, ARG48A, ARG97B, ASN21B, ASN24B, ASP119A, ASP122A, ASP238A, ASP30A, ASP34B, ASP37A, ASP53B, ASP59B, ASP96B, ASP98B, CYS25B, GLN115A, GLN242A, GLN2B, GLN32A, GLN87A, GLN8B, GLN96A, GLU102A, GLU114A, GLU229A, GLU232A, GLU50B, GLY100A, GLY120A, GLY207A, GLY237A, GLY239A, GLY26A, GLY29B, GLY91A, HIS13B, HIS188A, HIS191A, HIS192A, HIS31B, HIS51B, HIS93A, HIS99A, HIS9A, ILE1B, ILE23A, ILE7B, LEU124A, LEU206A, LEU230A, LEU23B, LEU54B, LEU64B, LEU65B, LEU95A, LYS121A, LYS186A, LYS243A, LYS58B, LYS6A, LYS6B, MET0B, MET98A, MET99B, PHE116A, PHE22A, PHE22B, PHE241A, PHE30B, PHE36A, PHE56B, PHE62B, PHE74A, PHE8A, PRO14B, PRO235A, PRO32B, SER11A, SER11B, SER13A, SER24A, SER28B, SER33B, SER4A, SER52B, SER55B, SER57B, SER61B, SER88A, SER92A, THR10A, THR125A, THR190A, THR233A, THR240A, THR94A, TRP204A, TRP244A, TRP60B, TRP95B, TRP97A, TYR10B, TYR113A, TYR118A, TYR123A, TYR26B, TYR27A, TYR63B, TYR66B, TYR67B, TYR7A, TYR85A, VAL12A, VAL136A, VAL231A, VAL25A, VAL27B, VAL34A, VAL46A, VAL9B
• A-P: ALA117A, ALA140A, ALA150A, ALA153A, ALA158A, ALA3P, ALA67A, ALA71A, ARG5P, ARG62A, ARG65A, ARG68A, ASN148A, ASN77A, ASP69A, CYS164A, GLN115A, GLN156A, GLN72A, GLN96A, GLU114A, GLU144A, GLU152A, GLU154A, GLU166A, GLU63A, GLY100A, GLY26A, HIS155A, HIS99A, HIS9A, ILE142A, ILE73A, ILE8P, LEU124A, LEU126A, LEU160A, LEU168A, LEU5A, LEU78A, LEU7P, LEU81A, LEU95A, LEU9P, LYS146A, LYS170A, LYS6A, MET2P, MET45A, MET52A, PHE116A, PHE22A, PHE33A, PHE36A, PHE74A, PHE8A, PRO4P, SER143A, SER147A, SER151A, SER24A, SER66A, THR125A, THR134A, THR163A, THR64A, THR6P, THR70A, THR80A, TRP133A, TRP167A, TRP60A, TRP97A, TYR118A, TYR123A, TYR159A, TYR171A, TYR59A, TYR7A, TYR84A, TYR85A, VAL1P, VAL25A, VAL28A, VAL34A, VAL76A
• A-D: ALA150A, ALA153A, ALA158A, ALA67A, ALA71A, ARG131A, ARG157A, ARG62A, ARG65A, ARG68A, ARG69D, ARG93D, ASN29D, ASN51D, ASN96D, ASP162A, ASP69A, CYS164A, GLN156A, GLN72A, GLU152A, GLU154A, GLU161A, GLU166A, GLU30D, GLU58A, GLY28D, GLY48D, GLY98D, HIS155A, HIS47D, ILE73A, LEU49D, LYS102D, LYS50D, PHE74A, SER151A, SER27D, SER66A, SER94D, SER95D, THR163A, THR70A, THR97D, TRP167A, TRP97A, TYR159A, TYR30D, TYR32D, VAL92D
• A-E: ALA150A, ALA71A, ARG65A, ARG68A, ARG69E, ARG75A, ARG79A, ARG98E, ASN31E, ASN77A, ASP149A, ASP30E, ASP56E, ASP69A, ASP97E, ASP99E, GLN156A, GLN55E, GLN72A, GLN96E, GLU152A, GLU154A, GLU52E, GLU57E, GLY28E, GLY71E, GLY72E, GLY83A, HIS155A, HIS29E, HIS48E, ILE142A, ILE73A, LEU81A, LYS146A, LYS51E, LYS54E, PHE45E, PHE49E, PHE74A, SER147A, SER151A, SER53E, SER58E, SER66A, SER95E, THR105E, THR70A, THR70E, THR80A, TYR84A, VAL50E, VAL76A
• P-D: ALA3P, ARG5P, ARG93D, ASN29D, ASN96D, GLY98D, ILE8P, LEU7P, LYS102D, MET2P, PRO4P, SER94D, SER95D, THR6P, THR97D, TYR30D, TYR32D, VAL1P, VAL92D
• P-E: ARG5P, ARG98E, ASN31E, ASP30E, ASP97E, ASP99E, GLN106E, GLN55E, GLN96E, HIS48E, ILE8P, LEU7P, LEU9P, LYS51E, PHE49E, PRO4P, SER53E, SER95E, THR105E, THR6P, TYR33E, VAL50E
• D-E: ALA123D, ALA129E, ALA136E, ALA144E, ALA150E, ALA177D, ALA179D, ALA185E, ALA192E, ALA201E, ALA240E, ALA242E, ALA93E, ARG113E, ARG128D, ARG168D, ARG190E, ARG196E, ARG198E, ARG245E, ARG35D, ARG36E, ARG37E, ARG98E, ASN119D, ASN175D, ASN182D, ASN31E, ASN96D, ASP121D, ASP129D, ASP134D, ASP142D, ASP156D, ASP161D, ASP166D, ASP171D, ASP176E, ASP200D, ASP56E, ASP97E, ASP99E, CYS138D, CYS148E, CYS163D, CYS174E, CYS92E, GLN106E, GLN107D, GLN112D, GLN126D, GLN142E, GLN151D, GLN178E, GLN183E, GLN36D, GLN40D, GLN43D, GLN55E, GLN6E, GLU127E, GLU132E, GLU135E, GLU137E, GLU182E, GLU241E, GLU42E, GLU57E, GLY106D, GLY108D, GLY109E, GLY111E, GLY152E, GLY172E, GLY41D, GLY59E, GLY98D, HIS10E, HIS140E, HIS170E, HIS38D, HIS47D, HIS48E, ILE104D, ILE138E, ILE159D, ILE37D, ILE43E, ILE45D, ILE46D, ILE90D, LEU103D, LEU127D, LEU139D, LEU146E, LEU149E, LEU165D, LEU180E, LEU193E, LEU197E, LEU32E, LEU46E, LEU47E, LEU81D, LYS102D, LYS131D, LYS135D, LYS143E, LYS162D, LYS173D, LYS181E, LYS41E, LYS44E, MET167D, MET170D, MET39E, PHE105D, PHE108E, PHE131E, PHE140D, PHE143D, PHE172D, PHE202D, PHE203D, PHE203E, PHE211E, PHE45E, PHE49E, PHE91E, PRO110E, PRO120D, PRO122D, PRO133E, PRO177E, PRO179E, PRO184E, PRO204D, PRO42D, SER130D, SER132D, SER133D, SER134E, SER136D, SER139E, SER152D, SER155D, SER169D, SER171E, SER174D, SER176D, SER181D, SER189E, SER194E, SER195E, SER200E, SER205D, SER239E, SER39D, SER58E, SER94D, SER94E, SER95D, SER95E, THR105E, THR141D, THR141E, THR145E, THR151E, THR160D, THR175E, THR201D, THR84D, THR97D, TRP180D, TRP204E, TRP243E, TYR107E, TYR125D, TYR158D, TYR191E, TYR30D, TYR32D, TYR33E, TYR34D, TYR35E, TYR44D, TYR88D, VAL124D, VAL128E, VAL130E, VAL137D, VAL147E, VAL149D, VAL157D, VAL164D, VAL173E, VAL178D, VAL199E, VAL4E, VAL50E, VAL86D, VAL89E, VAL92D