Structure of PDB 7ufj Chain C Binding Site BS01

Receptor Information
>7ufj Chain C (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRTHSLRYFRLGVSDPIHGVPEFISVGYVDSHPITTYDSVTRQKEPRAPW
MAENLAPDHWERYTQLLRGWQQMFKVELKRLQRHYNHSGSHTYQRMIGCE
LLEDGSTTGFLQYAYDGQDFLIFNKDTLSWLAVDNVAHTIKQAWEANQHE
LLYQKNWLEEECIAWLKRFLEYGKDTLQRTEPPLVRVNRKTALFCKAHGF
YPPEIYMTWMKNGEEIVQEIDYGDILPSGDGTYQAWASIELDPQSSNLYS
CHVEHSGVHMVLQV
Ligand information
Ligand IDN36
InChIInChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3
InChIKeyCBOQJANXLMLOSS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1cc(C=O)ccc1O
ACDLabs 12.01
OpenEye OEToolkits 2.0.7		CCOc1cc(ccc1O)C=O
FormulaC9 H10 O3
Name3-ethoxy-4-hydroxybenzaldehyde;
Ethyl vanillin
ChEMBLCHEMBL508676
DrugBank
ZINCZINC000002567934
PDB chain7ufj Chain C Residue 302 [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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PDB7ufj Quantitative affinity measurement of small molecule ligand binding to Major Histocompatibility Complex class-I related protein 1 MR1.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y7 R9 S24 K43 L66 W69 W156
Binding residue
(residue number reindexed from 1)		Y8 R10 S25 K44 L67 W70 W157
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7ufj, PDBe:7ufj, PDBj:7ufj
PDBsum7ufj
PubMed36403855
UniProtQ95460|HMR1_HUMAN Major histocompatibility complex class I-related gene protein (Gene Name=MR1)

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