Structure of PDB 5u1r Chain C Binding Site BS01

Receptor Information
>5u1r 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
LLYQKNWLEEECIAWLKRFLEYGKDTLQRTEPPLVRVNRKALFCKAHGFY
PPEIYMTWMKNGEEIVQEIDYGDILPSGDGTYQAWASIELDPQSSNLYSC
HVEHSGVHMVLQV
Ligand information
Ligand IDDIF
InChIInChI=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)
InChIKeyDCOPUUMXTXDBNB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
CACTVS 3.341OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl
ACDLabs 10.04Clc2cccc(Cl)c2Nc1ccccc1CC(=O)O
FormulaC14 H11 Cl2 N O2
Name2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID;
DICLOFENAC
ChEMBLCHEMBL139
DrugBankDB00586
ZINCZINC000000001281
PDB chain5u1r Chain C Residue 305 [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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PDB5u1r Drugs and drug-like molecules can modulate the function of mucosal-associated invariant T cells.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y7 R9 S24 K43 Y62 L66 W156 W164
Binding residue
(residue number reindexed from 1)		Y8 R10 S25 K44 Y63 L67 W157 W165
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5u1r, PDBe:5u1r, PDBj:5u1r
PDBsum5u1r
PubMed28166217
UniProtQ95460|HMR1_HUMAN Major histocompatibility complex class I-related gene protein (Gene Name=MR1)

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