Structure of PDB 7llj Chain C Binding Site BS01

Receptor Information
>7llj Chain C (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRTHSLRYFRLGVSDPIHGVPEFISVGYVDSHPITTYDSVTRQKEPRAPW
MAENLAPDHWERYTQLLRGWQQMFKVELKRLQRHYNHSGSHTYQRMIGCE
LLEDGSTTGFLQYAYDGQDFLIFNKDTLSWLAVDNVAHTIKQAWEANQHE
LLYQKNWLEEECIAWLKRFLEYGKDTLQRTEPPLVRVNRKPGVTALFCKA
HGFYPPEIYMTWMKNGEEIVQEIDYGDILPSGDGTYQAWASIQSSNLYSC
HVEHSGVHMVLQV
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 chain7llj Chain C 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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PDB7llj Recognition of the antigen-presenting molecule MR1 by a V delta 3 + gamma delta T cell receptor.
Resolution3.15 Å
Binding residue
(original residue number in PDB)		Y7 K43 Y62 W69 R94 I96 W156
Binding residue
(residue number reindexed from 1)		Y8 K44 Y63 W70 R95 I97 W157
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7llj, PDBe:7llj, PDBj:7llj
PDBsum7llj
PubMed34845016
UniProtQ95460|HMR1_HUMAN Major histocompatibility complex class I-related gene protein (Gene Name=MR1)

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