Structure of PDB 5qfj Chain A Binding Site BS01

Receptor Information

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

MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVS
PFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVW
EQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIK
SYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRE
SGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVL
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIM

Ligand information

• Ligand ID: JOJ
• InChI: InChI=1S/C5H5Cl2N3S/c6-4-5(7)10(2-9-4)1-3(8)11/h2H,1H2,(H2,8,11)
• InChIKey: LDYDMLUTTJALOR-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1nc(c(n1CC(=S)N)Cl)Cl
  ACDLabs 12.01: c1(n(CC(N)=S)cnc1Cl)Cl
  CACTVS 3.385: NC(=S)Cn1cnc(Cl)c1Cl
• Formula: C5 H5 Cl2 N3 S
• Name: 2-(4,5-dichloro-1H-imidazol-1-yl)ethanethioamide
• ZINC: ZINC000002159647
• PDB chain: 5qfj Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5qfj An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
• Resolution: 1.954 Å
• Binding residue (original residue number in PDB): E76 L234 R238 V244 K248 V249 E252
• Binding residue (residue number reindexed from 1): E76 L234 R238 V244 K248 V249 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:5qfj, PDBe:5qfj, PDBj:5qfj
• PDBsum: 5qfj
• PubMed: 29877794
• UniProt: P18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)