Structure of PDB 5u72 Chain C Binding Site BS01

Receptor Information

>5u72 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]

MRTHSLRYFRLGVSDPIVPEFISVGYVDSHPITTYDSVTRQKEPRAPWMA
ENLAPDHWERYTQLLRGWQQMFKVELKRLQRHYNHSGSHTYQRMIGCELL
EDGSTTGFLQYAYDGQDFLIFNKDTLSWLAVDNVAHTIKQAWEANQHELL
YQKNWLEEECIAWLKRFLEYGKDTLQRTEPPLVRVNRKETFPGVTALFCK
AHGFYPPEIYMTWMKNGEEIEIDYGDILPSGDGTYQAWASIELDSNLYSC
HVEHSGVHMVLQV

Ligand information

Ligand ID

7ZV

InChI

InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20)

InChIKey

VNQURRWYKFZKJZ-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	OC(=O)Cc1cc(O)ccc1Nc2c(Cl)cccc2Cl
OpenEye OEToolkits 2.0.6	c1cc(c(c(c1)Cl)Nc2ccc(cc2CC(=O)O)O)Cl

Formula

C14 H11 Cl2 N O3

Name

5-hydroxydiclofenac;
2-[2-[[2,6-bis(chloranyl)phenyl]amino]-5-oxidanyl-phenyl]ethanoic acid

PDB chain

5u72 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	5u72 T-cell receptor complex
Resolution	2.5 Å
Binding residue (original residue number in PDB)	Y7 R9 S24 Y62 L66 W69 W156 W164
Binding residue (residue number reindexed from 1)	Y8 R10 S23 Y61 L65 W68 W155 W163
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5u72, PDBe:5u72, PDBj:5u72
PDBsum	5u72
PubMed
UniProt	Q95460\|HMR1_HUMAN Major histocompatibility complex class I-related gene protein (Gene Name=MR1)

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