Structure of PDB 7gti Chain A Binding Site BS01

Receptor Information

>7gti Chain A (length=282) Species: 9606 (Homo sapiens)

MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVS
PFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVW
EQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIK
SYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRE
SGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVL
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIM

Ligand information

• Ligand ID: A1ABY
• InChI: InChI=1S/C15H20N2O3/c1-10(18)17-9-14(20-15-4-2-3-7-16-15)12-8-11(17)5-6-13(12)19/h2-4,7,11-14,19H,5-6,8-9H2,1H3/t11-,12-,13+,14-/m0/s1
• InChIKey: FEMVTOSQVHQYPQ-FQUUOJAGSA-N
• SMILES:
  CACTVS 3.385: CC(=O)N1C[CH](Oc2ccccn2)[CH]3C[CH]1CC[CH]3O
  CACTVS 3.385: CC(=O)N1C[C@H](Oc2ccccn2)[C@H]3C[C@@H]1CC[C@H]3O
  OpenEye OEToolkits 2.0.7: CC(=O)N1C[C@@H]([C@H]2C[C@@H]1CC[C@H]2O)Oc3ccccn3
  ACDLabs 12.01: CC(=O)N1CC(Oc2ccccn2)C2CC1CCC2O
  OpenEye OEToolkits 2.0.7: CC(=O)N1CC(C2CC1CCC2O)Oc3ccccn3
• Formula: C15 H20 N2 O3
• Name: 1-{(1S,4R,5S,6R)-6-hydroxy-4-[(pyridin-2-yl)oxy]-2-azabicyclo[3.3.1]nonan-2-yl}ethan-1-one
• PDB chain: 7gti Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7gti PanDDA Analysis group deposition
• Resolution: 1.66 Å
• Binding residue (original residue number in PDB): L192 F196 E276 G277 F280 I281
• Binding residue (residue number reindexed from 1): L192 F196 E276 G277 F280 I281
• 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:7gti, PDBe:7gti, PDBj:7gti
• PDBsum: 7gti
• PubMed: 38260327
• UniProt: P18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)