Structure of PDB 5jhd Chain E Binding Site BS02

Receptor Information
>5jhd Chain E (length=239) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGITQSPKYLFRKEGQNVTLSCEQNLNHDAMYWYRQDPGQGLRLIYYSQI
VNDFQKGDIAEGYSVSREKKESFPLTVTSAQKNPTAFYLCASSIGVYGYT
FGSGTRLTVVEDLKNVFPPEVAVFEPSEAEISHTQKATLVCLATGFYPDH
VELSWWVNGKEVHSGVCTDPQPLKEQPALNDSRYALSSRLRVSATFWQNP
RNHFRCQVQFYGLSENDEWTQDRAKPVTQIVSAEAWGRA
Ligand information
Ligand IDEDT
InChIInChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyKCXVZYZYPLLWCC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
CACTVS 3.341OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
OpenEye OEToolkits 1.5.0C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
FormulaC10 H16 N2 O8
Name{[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID
ChEMBLCHEMBL858
DrugBankDB00974
ZINCZINC000019364242
PDB chain5jhd Chain E Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5jhd Broad TCR repertoire and diverse structural solutions for recognition of an immunodominant CD8(+) T cell epitope.
Resolution2.46 Å
Binding residue
(original residue number in PDB)		K59 Y66 S67
Binding residue
(residue number reindexed from 1)		K56 Y63 S64
Annotation score1
External links