Structure of PDB 4pje Chain A Binding Site BS01

Receptor Information
>4pje Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTHSLRYFRLGVSDPIVPEFISVGYVDSHPITTYDSVTRQKEPRAPWMAE
NLAPDHWERYTQLLRGWQQMFKVELKRLQRHYNHSGSHTYQRMIGCELLE
DGSTTGFLQYAYDGQDFLIFNKDTLSWLAVDNVAHTIKQAWEANQHELLY
QKNWLEEECIAWLKRFLEYGKDTLQRTEPPLVRVNRKETFPGVTALFCKA
HGFYPPEIYMTWMKNGEEIVQEIDYGDILPSGDGTYQAWASIELLYSCHV
EHSGVHMVLQV
Ligand information
Ligand ID30W
InChIInChI=1S/C9H7N5O3/c1-4(16)11-9-13-7-6(8(17)14-9)12-5(3-15)2-10-7/h2-3H,1H3,(H2,10,11,13,14,16,17)
InChIKeyDDBCPKAHJKOGKK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=O)NC1=Nc2c(nc(cn2)C=O)C(=O)N1
CACTVS 3.385CC(=O)NC1=Nc2ncc(C=O)nc2C(=O)N1
ACDLabs 12.01O=C(NC2=Nc1ncc(nc1C(=O)N2)C=O)C
FormulaC9 H7 N5 O3
NameN-(6-formyl-4-oxo-3,4-dihydropteridin-2-yl)acetamide;
Acetyl 6-formylpterin
ChEMBLCHEMBL1742248
DrugBank
ZINCZINC000018203319
PDB chain4pje Chain A Residue 306 [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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PDB4pje A molecular basis underpinning the T cell receptor heterogeneity of mucosal-associated invariant T cells.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		Y7 R9 K43 Y62 W69 R94 I96 W156
Binding residue
(residue number reindexed from 1)		Y7 R9 K41 Y60 W67 R92 I94 W154
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4pje, PDBe:4pje, PDBj:4pje
PDBsum4pje
PubMed25049336
UniProtQ95460|HMR1_HUMAN Major histocompatibility complex class I-related gene protein (Gene Name=MR1)

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