Structure of PDB 5u16 Chain C Binding Site BS01

Receptor Information

>5u16 Chain C (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RTHSLRYFRLGVSDPIHGVPEFISVGYVDSHPITTYDSVTRQKEPRAPWM
AENLAPDHWERYTQLLRGWQQMFKVELKRLQRHYNHSGSHTYQRMIGCEL
LEDGSTTGFLQYAYDGQDFLIFNKDTLSWLAVDNVAHTIKQAWEANQHEL
LYQKNWLEEECIAWLKRFLEYGKDTLQRTEPPLVRVNRKETFPGVTALFC
KAHGFYPPEIYMTWMKNGEEIVQEIDYGDILPSGDGTYQAWASIELDPLY
SCHVEHSGVHMVLQV

Ligand information

Ligand ID

7WO

InChI

InChI=1S/C11H8O2/c12-7-10-9-4-2-1-3-8(9)5-6-11(10)13/h1-7,13H

InChIKey

NTCCNERMXRIPTR-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)ccc(c2C=O)O
ACDLabs 12.01	c2ccc1c(C=O)c(ccc1c2)O
CACTVS 3.385	Oc1ccc2ccccc2c1C=O

Formula

C11 H8 O2

Name

2-hydroxynaphthalene-1-carbaldehyde

PDB chain

5u16 Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5u16 Drugs and drug-like molecules can modulate the function of mucosal-associated invariant T cells.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	Y7 K43 H58 Y62
Binding residue (residue number reindexed from 1)	Y7 K43 H58 Y62
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5u16, PDBe:5u16, PDBj:5u16
PDBsum	5u16
PubMed	28166217
UniProt	Q95460\|HMR1_HUMAN Major histocompatibility complex class I-related gene protein (Gene Name=MR1)

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