Structure of PDB 5u1r Chain A Binding Site BS01

Receptor Information

>5u1r Chain A (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MRTHSLRYFRLGVSDPIVPEFISVGYVDSHPITTYDSVTRQKEPRAPWMA
ENLAPDHWERYTQLLRGWQQMFKVELKRLQRHYNHSGSHTYQRMIGCELL
EDGSTTGFLQYAYDGQDFLIFNKDTLSWLAVDNVAHTIKQAWEANQHELL
YQKNWLEEECIAWLKRFLEYGKDTLQRTEPPLVRVNRKETFPGVTALFCK
AHGFYPPEIYMTWMKNGEEIVQEIDYGDILPSGDGTYQAWASIELLYSCH
VEHSGVHMVLQV

Ligand information

Ligand ID

DIF

InChI

InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)

InChIKey

DCOPUUMXTXDBNB-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
CACTVS 3.341	OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl
ACDLabs 10.04	Clc2cccc(Cl)c2Nc1ccccc1CC(=O)O

Formula

C14 H11 Cl2 N O2

Name

2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID;
DICLOFENAC

PDB chain

5u1r Chain A Residue 303 [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	5u1r Drugs and drug-like molecules can modulate the function of mucosal-associated invariant T cells.
Resolution	2.7 Å
Binding residue (original residue number in PDB)	Y7 R9 S24 Y62 L66 W156
Binding residue (residue number reindexed from 1)	Y8 R10 S23 Y61 L65 W155
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5u1r, PDBe:5u1r, PDBj:5u1r
PDBsum	5u1r
PubMed	28166217
UniProt	Q95460\|HMR1_HUMAN Major histocompatibility complex class I-related gene protein (Gene Name=MR1)

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