Structure of PDB 5qez Chain A Binding Site BS01

Receptor Information

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

MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVS
PFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVW
EQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIK
SYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRE
SGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVL
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIM

Ligand information

• Ligand ID: 2O8
• InChI: InChI=1S/C8H6F3NOS/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H2,12,13)
• InChIKey: ILYWYSLTZOUSID-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: NC(=O)c1ccc(SC(F)(F)F)cc1
  ACDLabs 12.01: FC(F)(F)Sc1ccc(cc1)C(=O)N
  OpenEye OEToolkits 1.7.6: c1cc(ccc1C(=O)N)SC(F)(F)F
• Formula: C8 H6 F3 N O S
• Name: 4-[(trifluoromethyl)sulfanyl]benzamide
• ZINC: ZINC000003306788
• PDB chain: 5qez Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5qez An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
• Resolution: 1.654 Å
• Binding residue (original residue number in PDB): L195 F196 L232 F280
• Binding residue (residue number reindexed from 1): L195 F196 L232 F280
• 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:5qez, PDBe:5qez, PDBj:5qez
• PDBsum: 5qez
• PubMed: 29877794
• UniProt: P18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)