Structure of PDB 7mna Chain A Binding Site BS01

Receptor Information

>7mna Chain A (length=279) Species: 9606 (Homo sapiens)

EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSP
FDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWE
QKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKS
YYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVNES
GSLSPEHGPVVVHCSAGIGRSGTYCLADTCLLLMDKRKDPSSVDIKKVLL
EMRKFRMGLIQTADQLRFSYLAVIEGAKF

Ligand information

• Ligand ID: OTA
• InChI: InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)
• InChIKey: ZIBMATWHOAGNTR-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2
  OpenEye OEToolkits 1.5.0: C1CNCc2c1c(c(s2)NC(=O)C(=O)O)C(=O)O
  CACTVS 3.341: OC(=O)C(=O)Nc1sc2CNCCc2c1C(O)=O
• Formula: C10 H10 N2 O5 S
• Name: 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID
• ChEMBL: CHEMBL139393
• DrugBank: DB03670
• ZINC: ZINC000001551920
• PDB chain: 7mna Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7mna Conserved conformational dynamics determine enzyme activity.
• Resolution: 1.47 Å
• Binding residue (original residue number in PDB): Y46 D48 K120 D181 F182 C215 S216 A217 I219 G220 R221 Q262
• Binding residue (residue number reindexed from 1): Y45 D47 K119 D180 F181 C214 S215 A216 I218 G219 R220 Q261
• 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:7mna, PDBe:7mna, PDBj:7mna
• PDBsum: 7mna
• PubMed: 35921420
• UniProt: P18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)