Structure of PDB 5qfi Chain A Binding Site BS01

Receptor Information

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

MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVS
PFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVW
EQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIK
SYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRE
SGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVL
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGD

Ligand information

• Ligand ID: JOG
• InChI: InChI=1S/C15H20N2O3/c18-13-7-6-11-8-12(13)14(19)9-17(11)15(20)16-10-4-2-1-3-5-10/h1-5,11-14,18-19H,6-9H2,(H,16,20)/t11-,12-,13+,14+/m1/s1
• InChIKey: JCBMUSSCLKFNPY-MQYQWHSLSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)NC(=O)N2CC(C3CC2CCC3O)O
  CACTVS 3.385: O[C@H]1CC[C@@H]2C[C@H]1[C@@H](O)CN2C(=O)Nc3ccccc3
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)NC(=O)N2C[C@@H]([C@@H]3C[C@H]2CC[C@@H]3O)O
  ACDLabs 12.01: C2N(C1CCC(O)C(C1)C2O)C(=O)Nc3ccccc3
  CACTVS 3.385: O[CH]1CC[CH]2C[CH]1[CH](O)CN2C(=O)Nc3ccccc3
• Formula: C15 H20 N2 O3
• Name: (1R,4R,5R,6S)-4,6-dihydroxy-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carboxamide
• PDB chain: 5qfi Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5qfi An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
• Resolution: 1.68 Å
• Binding residue (original residue number in PDB): S104 R105 R169 E170 H208
• Binding residue (residue number reindexed from 1): S104 R105 R169 E170 H208
• 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:5qfi, PDBe:5qfi, PDBj:5qfi
• PDBsum: 5qfi
• PubMed: 29877794
• UniProt: P18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)