3BHB

crystal structure of kmd phosphopeptide bound to human class i mhc hla-a2

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 120
  • Norm. En. per Res.: -4.0892
• Hub Node: A(2)

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	-47.0615	-96.0584	-347.589	-490.7089	120	6	2	12042	5	42	42
A-C	-31.5381	-12.5462	-278.047	-322.1313	88	11	4	9943	0	26	14

Interface residues

• A-B: ALA117A, ALA125A, ALA15B, ALA211A, ALA236A, ALA246A, ALA24A, ARG12B, ARG14A, ARG202A, ARG21A, ARG234A, ARG35A, ARG3B, ARG48A, ARG6A, ARG97A, ARG97B, ASN21B, ASN24B, ASP119A, ASP122A, ASP238A, ASP29A, ASP30A, ASP34B, ASP37A, ASP53B, ASP59B, ASP96B, ASP98B, CYS25B, GLN115A, GLN242A, GLN2B, GLN32A, GLN8B, GLN96A, GLU229A, GLU232A, GLU46A, GLU50B, GLY120A, GLY237A, GLY239A, GLY26A, GLY29B, HIS114A, HIS13B, HIS188A, HIS192A, HIS31B, HIS51B, HIS93A, ILE124A, ILE23A, ILE7B, LEU206A, LEU230A, LEU54B, LEU64B, LEU65B, LYS121A, LYS186A, LYS243A, LYS58B, LYS6B, 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, TYR67B, TYR7A, TYR99A, VAL12A, VAL231A, VAL25A, VAL27B, VAL34A, VAL95A, VAL9B
• A-C: ALA117A, ALA139A, ALA140A, ALA150A, ALA153A, ALA158A, ALA24A, ALA69A, ARG157A, ARG170A, ARG65A, ARG6A, ARG75A, ARG97A, ASP3C, ASP77A, ASP7C, CYS101A, CYS164A, GLN115A, GLN155A, GLN72A, GLN96A, GLN9C, GLU166A, GLU55A, GLU58A, GLU63A, GLY100A, GLY26A, GLY62A, GLY79A, HIS114A, HIS151A, HIS70A, HIS74A, ILE124A, ILE52A, LEU10C, LEU156A, LEU160A, LEU168A, LEU6C, LEU78A, LEU81A, LYS144A, LYS146A, LYS1C, LYS66A, LYS68A, MET2C, MET45A, MET5A, MET8C, PHE22A, PHE33A, PHE36A, PHE5C, PHE8A, PHE9A, SER71A, THR142A, THR143A, THR163A, THR64A, THR73A, THR80A, TRP133A, TRP147A, TRP167A, TRP51A, TYR116A, TYR118A, TYR123A, TYR159A, TYR171A, TYR59A, TYR7A, TYR84A, TYR85A, TYR99A, VAL152A, VAL25A, VAL28A, VAL34A, VAL67A, VAL76A, VAL95A