Structure of PDB 7fqn Chain A Binding Site BS01

Receptor Information

>7fqn Chain A (length=281) Species: 9606 (Homo sapiens)

EMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVSP
FDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVWE
QKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKS
YYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRES
GSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLL
EMRKFRMGLIQTADQLRFSYLAVIEGAKFIM

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: 7fqn Chain A Residue 702

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7fqn Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
• Resolution: 2.04 Å
• Binding residue (original residue number in PDB): G14 W16 A17 D265
• Binding residue (residue number reindexed from 1): G13 W15 A16 D264
• 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:7fqn, PDBe:7fqn, PDBj:7fqn
• PDBsum: 7fqn
• PubMed: 36881464
• UniProt: P18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)