Structure of PDB 7frn Chain A Binding Site BS01

Receptor Information
>7frn 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 IDJO1
InChIInChI=1S/C10H11N3OS/c1-13-9(4-5-12-13)10(14)11-7-8-3-2-6-15-8/h2-6H,7H2,1H3,(H,11,14)
InChIKeyKZOMSPKSWBGZMC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1c(ccn1)C(=O)NCc2cccs2
ACDLabs 12.01C(c1sccc1)NC(c2ccnn2C)=O
CACTVS 3.385Cn1nccc1C(=O)NCc2sccc2
FormulaC10 H11 N3 O S
Name1-methyl-N-[(thiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide
ChEMBLCHEMBL4545111
DrugBank
ZINCZINC000001019104
PDB chain7frn Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7frn Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		N44 L88
Binding residue
(residue number reindexed from 1)		N43 L87
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7frn, PDBe:7frn, PDBj:7frn
PDBsum7frn
PubMed36881464
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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