Structure of PDB 5qg5 Chain A Binding Site BS01

Receptor Information

>5qg5 Chain A (length=282) Species: 9606 (Homo sapiens)

MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVS
PFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVW
EQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIK
SYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRE
SGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVL
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIM

Ligand information

• Ligand ID: 0R0
• InChI: InChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H
• InChIKey: CHZCERSEMVWNHL-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.370: Oc1ccccc1C#N
  OpenEye OEToolkits 1.7.6: c1ccc(c(c1)C#N)O
  ACDLabs 12.01: N#Cc1ccccc1O
• Formula: C7 H5 N O
• Name: 2-hydroxybenzonitrile;
  2-Cyanophenol
• ChEMBL: CHEMBL195342
• ZINC: ZINC000000388252
• PDB chain: 5qg5 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5qg5 An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
• Resolution: 2.07 Å
• Binding residue (original residue number in PDB): E76 A77 E252
• Binding residue (residue number reindexed from 1): E76 A77 E252
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.3.48: protein-tyrosine-phosphatase.

Gene Ontology

Molecular Function

• GO:0004725 protein tyrosine phosphatase activity

Biological Process

• GO:0006470 protein dephosphorylation
• GO:0016311 dephosphorylation

External links

• PDB: RCSB:5qg5, PDBe:5qg5, PDBj:5qg5
• PDBsum: 5qg5
• PubMed: 29877794
• UniProt: P18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)