Structure of PDB 7frq Chain A Binding Site BS02

Receptor Information
>7frq Chain A (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVSP
FDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVWE
QKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKS
YYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRES
GSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLL
EMRKFRMGLIQTADQLRFSYLAVIEGAKFIM
Ligand information
Ligand IDJLG
InChIInChI=1S/C8H5NO2S2/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-4H,(H,10,11)
InChIKeyFGKCNTGJZXHKFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2c(c1scc(C(=O)O)n1)scc2
CACTVS 3.385OC(=O)c1csc(n1)c2sccc2
OpenEye OEToolkits 2.0.6c1cc(sc1)c2nc(cs2)C(=O)O
FormulaC8 H5 N O2 S2
Name2-(thiophen-2-yl)-1,3-thiazole-4-carboxylic acid
ChEMBLCHEMBL1426654
DrugBank
ZINCZINC000000158692
PDB chain7frq Chain A Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7frq Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		P89 Q123 M133 I134 F135
Binding residue
(residue number reindexed from 1)		P88 Q122 M132 I133 F134
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7frq, PDBe:7frq, PDBj:7frq
PDBsum7frq
PubMed36881464
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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