Structure of PDB 5qfw Chain A Binding Site BS01

Receptor Information

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

MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVS
PFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVW
EQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIK
SYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRE
SGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVL
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIM

Ligand information

• Ligand ID: JKA
• InChI: InChI=1S/C9H17NO4S/c1-15(13,14)10-5-9(12)7-4-6(10)2-3-8(7)11/h6-9,11-12H,2-5H2,1H3/t6-,7-,8+,9-/m0/s1
• InChIKey: CYNUYWOAYKVYAG-MAUMQABQSA-N
• SMILES:
  CACTVS 3.385: C[S](=O)(=O)N1C[CH](O)[CH]2C[CH]1CC[CH]2O
  CACTVS 3.385: C[S](=O)(=O)N1C[C@H](O)[C@H]2C[C@@H]1CC[C@H]2O
  ACDLabs 12.01: C1C2C(CN(S(C)(=O)=O)C1CCC2O)O
  OpenEye OEToolkits 2.0.6: CS(=O)(=O)N1C[C@@H]([C@H]2C[C@@H]1CC[C@H]2O)O
  OpenEye OEToolkits 2.0.6: CS(=O)(=O)N1CC(C2CC1CCC2O)O
• Formula: C9 H17 N O4 S
• Name: (1S,4R,5S,6R)-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane-4,6-diol
• PDB chain: 5qfw Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5qfw An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
• Resolution: 1.662 Å
• Binding residue (original residue number in PDB): G14 W16 D265
• Binding residue (residue number reindexed from 1): G14 W16 D265
• 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:5qfw, PDBe:5qfw, PDBj:5qfw
• PDBsum: 5qfw
• PubMed: 29877794
• UniProt: P18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)