Structure of PDB 5qfu Chain A Binding Site BS02

Receptor Information

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

MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVS
PFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVW
EQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIK
SYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRE
SGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVL
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGD

Ligand information

• Ligand ID: JO7
• InChI: InChI=1S/C10H19NO4S/c1-15-10-6-11(16(2,13)14)7-3-4-9(12)8(10)5-7/h7-10,12H,3-6H2,1-2H3/t7-,8-,9-,10+/m1/s1
• InChIKey: JFMNJHCRCCEEHH-KYXWUPHJSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: COC1CN(C2CCC(C1C2)O)S(=O)(=O)C
  ACDLabs 12.01: COC1CN(C2CCC(O)C1C2)S(=O)(C)=O
  OpenEye OEToolkits 2.0.6: CO[C@H]1CN([C@@H]2CC[C@H]([C@H]1C2)O)S(=O)(=O)C
  CACTVS 3.385: CO[CH]1CN([CH]2CC[CH](O)[CH]1C2)[S](C)(=O)=O
  CACTVS 3.385: CO[C@H]1CN([C@@H]2CC[C@@H](O)[C@H]1C2)[S](C)(=O)=O
• Formula: C10 H19 N O4 S
• Name: (1R,4R,5R,6R)-4-methoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonan-6-ol
• PDB chain: 5qfu Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5qfu An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
• Resolution: 1.613 Å
• Binding residue (original residue number in PDB): H60 E97 E101 T138
• Binding residue (residue number reindexed from 1): H60 E97 E101 T138
• 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:5qfu, PDBe:5qfu, PDBj:5qfu
• PDBsum: 5qfu
• PubMed: 29877794
• UniProt: P18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)