Structure of PDB 5qei Chain A Binding Site BS01

Receptor Information

>5qei Chain A (length=284) Species: 9606 (Homo sapiens)

MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVS
PFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVW
EQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIK
SYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRE
SGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVL
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGD

Ligand information

• Ligand ID: JJM
• InChI: InChI=1S/C13H13N5/c1-9-4-3-5-10(6-9)17-12-11-7-16-18(2)13(11)15-8-14-12/h3-8H,1-2H3,(H,14,15,17)
• InChIKey: MLUHWTUFJZKUST-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: Cc1cccc(c1)Nc2c3cnn(c3ncn2)C
  ACDLabs 12.01: c32c(Nc1cccc(C)c1)ncnc2n(nc3)C
  CACTVS 3.385: Cn1ncc2c(Nc3cccc(C)c3)ncnc12
• Formula: C13 H13 N5
• Name: 1-methyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• ChEMBL: CHEMBL1613442
• ZINC: ZINC000001298979
• PDB chain: 5qei Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5qei An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
• Resolution: 1.743 Å
• Binding residue (original residue number in PDB): S146 V155 Q157 L172
• Binding residue (residue number reindexed from 1): S146 V155 Q157 L172
• 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:5qei, PDBe:5qei, PDBj:5qei
• PDBsum: 5qei
• PubMed: 29877794
• UniProt: P18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)