Structure of PDB 5qf9 Chain A Binding Site BS01

Receptor Information

>5qf9 Chain A (length=282) Species: 9606 (Homo sapiens)

MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVS
PFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVW
EQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIK
SYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRE
SGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVL
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIM

Ligand information

• Ligand ID: JNM
• InChI: InChI=1S/C11H14O3/c1-3-4-8-5-6-9(13)10(7(2)12)11(8)14/h5-6,13-14H,3-4H2,1-2H3
• InChIKey: NMAPMZGVYBPUKX-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CCCc1ccc(c(c1O)C(=O)C)O
  ACDLabs 12.01: C(=O)(C)c1c(O)c(CCC)ccc1O
  CACTVS 3.385: CCCc1ccc(O)c(C(C)=O)c1O
• Formula: C11 H14 O3
• Name: 1-(2,6-dihydroxy-3-propylphenyl)ethan-1-one
• ChEMBL: CHEMBL3274344
• ZINC: ZINC000000157848
• PDB chain: 5qf9 Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5qf9 An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
• Resolution: 1.94 Å
• Binding residue (original residue number in PDB): L192 F196 F280
• Binding residue (residue number reindexed from 1): L192 F196 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:5qf9, PDBe:5qf9, PDBj:5qf9
• PDBsum: 5qf9
• PubMed: 29877794
• UniProt: P18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)