Structure of PDB 7fqm Chain A Binding Site BS01

Receptor Information

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

EMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVSP
FDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVWE
QKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKS
YYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRES
GSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLL
EMRKFRMGLIQTADQLRFSYLAVIEGAKFIM

Ligand information

• Ligand ID: JKG
• InChI: InChI=1S/C12H13NOS/c14-11-5-3-10(4-6-11)8-13-9-12-2-1-7-15-12/h1-7,13-14H,8-9H2
• InChIKey: DIFCPBCZKFGYPB-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1cc(sc1)CNCc2ccc(cc2)O
  ACDLabs 12.01: c2c(CNCc1cccs1)ccc(c2)O
  CACTVS 3.385: Oc1ccc(CNCc2sccc2)cc1
• Formula: C12 H13 N O S
• Name: 4-({[(thiophen-2-yl)methyl]amino}methyl)phenol
• ZINC: ZINC000000040682
• PDB chain: 7fqm Chain A Residue 702

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7fqm Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
• Resolution: 1.94 Å
• Binding residue (original residue number in PDB): K41 N42 N44 R45 R47
• Binding residue (residue number reindexed from 1): K40 N41 N43 R44 R46
• 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:7fqm, PDBe:7fqm, PDBj:7fqm
• PDBsum: 7fqm
• PubMed: 36881464
• UniProt: P18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)