2OL3

crystal structure of bm3.3 scfv tcr in complex with pbm8-h-2kbm8 mhc class i molecule

• Total interactions analyzed: 10
• Total true interactions: 7
• Strongest Interaction:
  • Chains: B-P
  • Int. Res.: 15
  • Norm. En. per Res.: -5.6839
• Hub Node: A(3)

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	-51.0799	8.5989	-211.303	-253.784	83	12	5	9159	0	9	7
A-H	-25.2246	-5.9846	-47.5203	-78.7295	47	2	1	2325	3	18	16
A-P	0.0	0.0	-22.3011	-22.3011	19	1	1	754	0	0	0
B-H	-3.1147	4.928	-50.747	-48.9338	44	1	1	2762	0	16	18
B-P	-29.2082	0.0	-56.0504	-85.2586	15	7	0	1687	0	0	0
H-L	-33.3363	-60.7031	-320.513	-414.5524	125	17	1	12007	4	37	31
H-P	-70.9267	0.0	-270.534	-341.4607	86	24	3	9522	0	0	0

Interface residues

• A-B: ALA39A, ALA91A, ALA96B, ARG113B, ARG48A, ARG50B, ARG93A, ARG98B, ARG9B, ASN102A, ASN103B, ASP50A, ASP97B, CYS90A, CYS94B, GLN36B, GLN37A, GLN37B, GLN40B, GLN42B, GLN44B, GLN49A, GLN5A, GLU110B, GLU42A, GLY100B, GLY101A, GLY107A, GLY109A, GLY109B, GLY111B, GLY41A, GLY98A, GLY99A, ILE105A, ILE43A, LEU104A, LEU106B, LEU111A, LEU32A, LEU43B, LEU46B, LEU49B, LYS103A, LYS36A, LYS41B, LYS58B, MET32B, PHE106A, PHE108B, PHE31A, PHE33A, PHE45A, PHE47B, PHE89A, PRO30B, SER100A, SER30A, SER33B, SER40A, SER51A, SER95B, THR105B, THR108A, THR110A, THR38A, THR48B, THR87B, THR93B, TRP31B, TRP34B, TRP45B, TYR107B, TYR30A, TYR35A, TYR35B, TYR52A, TYR91B, TYR97A, VAL3A, VAL44A, VAL87A, VAL99B
• A-H: ALA150H, ALA153H, ALA158H, ALA67H, ARG155H, ARG157H, ARG48A, ARG62H, ARG93A, ASN70H, ASP28A, ASP50A, ASP96A, GLN149H, GLN1A, GLN27A, GLN65H, GLN72H, GLU152H, GLU154H, GLU166H, GLU58H, GLY101A, GLY151H, GLY162H, GLY69H, GLY98A, GLY99A, LEU156H, LYS53A, LYS54A, LYS66H, LYS68H, PHE31A, SER100A, SER29A, SER30A, SER51A, SER73H, THR163H, THR26A, TRP167H, TYR159H, TYR30A, TYR52A, TYR59H, TYR97A
• A-P: ARG93A, ASN102A, ASN6P, ASP96A, GLN2P, GLY101A, GLY98A, GLY99A, LYS103A, PHE31A, SER100A, SER1P, SER29A, SER30A, SER7P, TYR3P, TYR4P, TYR52A, TYR97A
• B-H: ALA150H, ALA67H, ALA96B, ARG155H, ARG50B, ARG75H, ARG79H, ARG98B, ASN103B, ASN70H, ASP54B, ASP72B, ASP77H, ASP97B, GLN149H, GLN29B, GLN65H, GLN72H, GLU152H, GLU71H, GLY100B, GLY151H, GLY53B, GLY69H, ILE142H, LEU81H, LYS146H, LYS66H, LYS68H, PHE22H, PHE74H, PRO30B, PRO52B, SER28B, SER51B, SER73H, THR105B, THR80H, TRP147H, TRP31B, TYR30B, TYR84H, VAL76H, VAL99B
• B-P: ALA96B, ARG50B, ARG98B, ASN103B, ASN6P, ASP97B, GLY100B, LEU8P, PRO30B, SER7P, TRP31B, TYR3P, TYR4P, TYR5P, VAL99B
• H-L: ALA117H, ALA11H, ALA125H, ALA236H, ALA40H, ALA66L, ARG111H, ARG12L, ARG14H, ARG202H, ARG21H, ARG234H, ARG35H, ARG48H, ARG6H, ARG97L, ASN24L, ASN30H, ASP119H, ASP122H, ASP137H, ASP238H, ASP37H, ASP53L, ASP59L, ASP85L, ASP96L, ASP98L, CYS121H, CYS25L, GLN114H, GLN115H, GLN242H, GLN29L, GLN2L, GLN6L, GLN87H, GLN8L, GLN96H, GLU102H, GLU229H, GLU232H, GLU32H, GLY120H, GLY207H, GLY237H, GLY239H, HIS13L, HIS188H, HIS191H, HIS192H, HIS31L, HIS34L, HIS67L, HIS93H, ILE124H, ILE1L, ILE22L, ILE23H, ILE35L, ILE64L, ILE95H, ILE98H, LEU17H, LEU206H, LEU230H, LEU65L, LYS243H, LYS3L, LYS58L, MET0L, MET54L, MET99L, PHE241H, PHE30L, PHE56L, PHE62L, PHE8H, PRO14L, PRO15H, PRO15L, PRO20H, PRO235H, PRO32L, PRO33L, SER11L, SER13H, SER193H, SER246H, SER24H, SER4H, SER52L, SER55L, SER57L, SER61L, SER92H, SER99H, THR10H, THR190H, THR200H, THR233H, THR240H, THR28L, THR94H, TRP204H, TRP244H, TRP60L, TRP95L, TYR10L, TYR113H, TYR116H, TYR118H, TYR123H, TYR26L, TYR27H, TYR63L, TYR7H, TYR85H, VAL12H, VAL231H, VAL25H, VAL27L, VAL97H, VAL9H, VAL9L
• H-P: ALA117H, ALA11H, ALA139H, ALA140H, ALA150H, ALA153H, ALA158H, ALA67H, ARG155H, ARG157H, ARG170H, ARG35H, ARG62H, ARG6H, ASN6P, ASN70H, ASP77H, CYS164H, GLN114H, GLN115H, GLN2P, GLN65H, GLN96H, GLU152H, GLU154H, GLU166H, GLU63H, GLU71H, GLY100H, GLY151H, GLY26H, GLY69H, ILE124H, ILE142H, ILE95H, ILE98H, LEU156H, LEU160H, LEU168H, LEU5H, LEU78H, LEU81H, LEU8P, LYS144H, LYS146H, LYS66H, LYS68H, MET52H, PHE22H, PHE33H, PHE36H, PHE74H, PHE8H, SER1P, SER24H, SER73H, SER7P, SER99H, THR143H, THR163H, THR64H, THR80H, TRP133H, TRP147H, TRP167H, TYR113H, TYR116H, TYR118H, TYR123H, TYR159H, TYR171H, TYR3P, TYR45H, TYR4P, TYR59H, TYR5P, TYR7H, TYR84H, TYR85H, VAL165H, VAL25H, VAL28H, VAL34H, VAL76H, VAL97H, VAL9H