3MV9

crystal structure of the tk3-gln55ala tcr in complex with hla- b*3501/hpvg

• Total interactions analyzed: 10
• Total true interactions: 7
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 21
  • Norm. En. per Res.: -3.6965
• 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	-29.5801	-107.9315	-310.572	-448.0837	125	25	1	11939	5	48	41
A-C	-17.8513	24.1923	-277.726	-271.385	92	25	9	9904	1	24	16
A-D	-5.8482	-6.4311	-70.5981	-82.8774	51	2	3	3311	0	8	11
A-E	-2.1536	17.1889	-37.4496	-22.4142	36	2	0	1960	0	10	11
C-D	-20.0454	-1.1696	-56.4114	-77.6264	21	3	1	1969	0	5	3
C-E	-10.4605	-6.2744	-69.3287	-86.0635	31	8	1	2266	0	7	7
D-E	-72.117	-57.5002	262.133	132.5158	212	31	14	23225	7	52	43

Interface residues

• A-B: ALA117A, ALA11A, ALA125A, ALA15B, ALA236A, ALA246A, ALA24A, ARG12B, ARG14A, ARG17A, ARG202A, ARG21A, ARG234A, ARG239A, ARG35A, ARG3B, ARG48A, ARG6A, ARG97A, ARG97B, ASN21B, ASN24B, ASP114A, ASP119A, ASP122A, ASP238A, ASP29A, ASP30A, ASP34B, ASP37A, ASP53B, ASP59B, ASP96B, ASP98B, CYS25B, GLN115A, GLN242A, GLN2B, GLN32A, GLN87A, GLN8B, GLN96A, GLU229A, GLU232A, GLU46A, GLY120A, GLY207A, GLY237A, GLY29B, GLY91A, HIS13B, HIS188A, HIS191A, HIS192A, HIS31B, HIS51B, HIS93A, ILE124A, ILE1B, ILE23A, ILE7B, ILE94A, ILE95A, LEU201A, LEU206A, LEU230A, LEU54B, LEU64B, LEU65B, LYS121A, LYS186A, LYS243A, LYS58B, LYS6B, MET0B, MET12A, MET98A, MET99B, PHE22B, PHE241A, PHE30B, PHE36A, PHE56B, PHE62B, PHE8A, PRO14B, PRO15A, PRO235A, PRO32B, PRO47A, SER116A, SER11B, SER28B, SER33B, SER52B, SER55B, SER57B, SER61B, SER92A, THR10A, THR190A, THR200A, THR233A, THR240A, TRP204A, TRP244A, TRP60B, TRP95B, TYR10B, TYR118A, TYR123A, TYR26B, TYR27A, TYR63B, TYR66B, TYR67B, TYR7A, TYR99A, TYR9A, VAL189A, VAL231A, VAL248A, VAL25A, VAL27B, VAL9B
• A-C: ALA117A, ALA11A, ALA139A, ALA140A, ALA149A, ALA150A, ALA153A, ALA158A, ALA24A, ALA6C, ARG151A, ARG157A, ARG170A, ARG62A, ARG75A, ARG79A, ARG82A, ARG97A, ASN63A, ASN70A, ASN80A, ASP114A, ASP61A, ASP7C, CYS101A, CYS164A, GLN115A, GLN144A, GLN155A, GLN65A, GLN72A, GLN96A, GLU10C, GLU154A, GLU166A, GLU55A, GLU58A, GLU5C, GLU76A, GLY100A, GLY26A, GLY4C, HIS1C, ILE124A, ILE142A, ILE52A, ILE66A, ILE95A, LEU156A, LEU160A, LEU163A, LEU168A, LEU78A, LEU81A, LYS146A, MET5A, MET98A, PHE22A, PHE33A, PHE67A, PHE9C, PRO2C, SER116A, SER77A, THR143A, THR45A, THR64A, THR69A, THR71A, THR73A, TRP133A, TRP147A, TRP167A, TRP60A, TYR118A, TYR11C, TYR123A, TYR159A, TYR171A, TYR27A, TYR59A, TYR74A, TYR7A, TYR84A, TYR8C, TYR99A, TYR9A, VAL152A, VAL165A, VAL28A, VAL34A, VAL3C
• A-D: ALA150A, ALA158A, ARG115D, ARG151A, ARG157A, ARG31D, ARG62A, ASN63A, ASN70A, ASP108D, ASP61A, CYS164A, GLN107D, GLN155A, GLN3D, GLN65A, GLU154A, GLU161A, GLU166A, GLU58A, GLU61D, GLY110D, GLY113D, GLY162A, GLY29D, GLY32D, ILE66A, LEU109D, LEU156A, LEU160A, LEU163A, LEU30D, LEU56D, LYS67D, LYS68A, PHE40D, PHE67A, SER112D, SER114D, SER28D, SER58D, THR111D, THR55D, THR69A, THR73A, TRP167A, TYR159A, TYR57D, TYR59A, VAL152A, VAL27D
• A-E: ALA108E, ALA149A, ALA150A, ALA67E, ARG109E, ARG145A, ARG151A, ARG66E, ARG75A, ARG79A, ASN58E, ASN70A, ASN80A, GLN155A, GLN65A, GLN72A, GLU112E, GLU148A, GLU154A, GLU60E, GLU61E, GLU76A, GLY111E, GLY59E, LEU30E, LYS146A, LYS68A, LYS68E, SER110E, THR69A, THR71A, THR73A, TRP147A, TYR57E, TYR74A, VAL152A
• C-D: ALA6C, ARG115D, ARG31D, ASP108D, ASP7C, GLN107D, GLU5C, GLY110D, GLY113D, GLY29D, GLY4C, HIS1C, LEU109D, PHE9C, PRO2C, SER112D, SER114D, SER28D, THR111D, TYR8C, VAL3C
• C-E: ALA108E, ALA55E, ALA67E, ALA6C, ARG109E, ARG26E, ARG66E, ASN58E, ASP29E, ASP7C, GLU10C, GLU112E, GLU5C, GLU60E, GLY111E, GLY28E, LEU113E, LEU30E, LEU85E, PHE114E, PHE9C, PRO25E, SER106E, SER107E, SER110E, SER31E, TYR40E, TYR56E, TYR57E, TYR8C, VAL39E
• D-E: ALA105D, ALA105E, ALA108E, ALA136D, ALA136E, ALA143E, ALA151E, ALA157E, ALA190D, ALA192D, ALA192E, ALA199E, ALA208E, ALA247E, ALA249E, ALA55E, ALA67E, ARG109E, ARG115D, ARG120E, ARG141D, ARG181D, ARG197E, ARG203E, ARG205E, ARG252E, ARG26E, ARG31D, ARG66E, ASN188D, ASN70E, ASP134D, ASP142D, ASP147D, ASP155D, ASP167D, ASP169D, ASP174D, ASP179D, ASP183E, ASP184D, ASP1E, ASP213D, ASP254E, ASP45D, ASP47E, CYS104D, CYS104E, CYS151D, CYS155E, CYS176D, CYS181E, GLN107D, GLN123D, GLN139D, GLN149E, GLN164D, GLN185E, GLN190E, GLN3D, GLN44D, GLN44E, GLN48E, GLN51E, GLN6E, GLU112E, GLU117E, GLU120D, GLU134E, GLU139E, GLU142E, GLU144E, GLU166E, GLU189E, GLU248E, GLU51D, GLU9D, GLY111E, GLY113D, GLY116E, GLY118E, GLY119D, GLY121D, GLY159E, GLY179E, GLY32D, GLY47D, GLY49D, GLY49E, GLY69E, HIS10E, HIS147E, HIS177E, ILE145E, ILE172D, ILE54E, LEU101E, LEU103D, LEU113E, LEU116D, LEU140D, LEU152D, LEU153E, LEU156E, LEU178D, LEU187E, LEU200E, LEU204E, LEU46E, LEU50E, LEU53E, LYS144D, LYS148D, LYS150E, LYS166D, LYS175D, LYS186D, LYS188E, LYS48D, LYS67D, LYS68E, LYS9E, MET180D, MET183D, PHE103E, PHE114E, PHE115E, PHE118D, PHE138E, PHE153D, PHE156D, PHE185D, PHE205D, PHE210E, PHE215D, PHE216D, PHE40D, PHE52D, PHE52E, PHE54D, PRO133D, PRO135D, PRO140E, PRO184E, PRO186E, PRO191E, PRO217D, PRO46D, PRO50D, SER106E, SER107E, SER110E, SER112D, SER114D, SER119E, SER141E, SER143D, SER146D, SER146E, SER149D, SER165D, SER168D, SER178E, SER182D, SER187D, SER189D, SER194D, SER196E, SER201E, SER202E, SER207E, SER218D, SER246E, SER2E, SER31E, THR101D, THR111D, THR117D, THR125D, THR148E, THR152E, THR154D, THR158E, THR173D, THR182E, THR209E, THR214D, THR55D, TRP193D, TRP211E, TRP250E, TYR138D, TYR171D, TYR198E, TYR40E, TYR42D, TYR42E, TYR57D, TYR57E, VAL106D, VAL135E, VAL137D, VAL137E, VAL150D, VAL154E, VAL162D, VAL170D, VAL176E, VAL177D, VAL180E, VAL191D, VAL206E