Structure of PDB 5qfm Chain A Binding Site BS01

Receptor Information

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

MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVS
PFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVW
EQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIK
SYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRE
SGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVL
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIM

Ligand information

• Ligand ID: JOP
• InChI: InChI=1S/C11H20N2OS/c1-7(14)6-12-11(15)13-10-5-8-2-3-9(10)4-8/h7-10,14H,2-6H2,1H3,(H2,12,13,15)/t7-,8+,9-,10+/m1/s1
• InChIKey: XKFOGPZJONXOKW-RGOKHQFPSA-N
• SMILES:
  CACTVS 3.385: C[CH](O)CNC(=S)N[CH]1C[CH]2CC[CH]1C2
  OpenEye OEToolkits 2.0.6: C[C@H](CNC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2)O
  OpenEye OEToolkits 2.0.6: CC(CNC(=S)NC1CC2CCC1C2)O
  CACTVS 3.385: C[C@@H](O)CNC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2
  ACDLabs 12.01: C1C(NC(NCC(C)O)=S)C2CCC1C2
• Formula: C11 H20 N2 O S
• Name: N-[(1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl]-N'-[(2R)-2-hydroxypropyl]thiourea
• PDB chain: 5qfm Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5qfm An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
• Resolution: 1.83 Å
• Binding residue (original residue number in PDB): R238 S243 D245 K248 E252
• Binding residue (residue number reindexed from 1): R238 S243 D245 K248 E252
• 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:5qfm, PDBe:5qfm, PDBj:5qfm
• PDBsum: 5qfm
• PubMed: 29877794
• UniProt: P18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)