Structure of PDB 7frj Chain A Binding Site BS01

Receptor Information

>7frj 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 ID

JFJ

InChI

InChI=1S/C8H10ClN/c1-10-6-7-3-2-4-8(9)5-7/h2-5,10H,6H2,1H3

InChIKey

ZPNLAQVYPIAHTO-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	CNCc1cccc(c1)Cl
ACDLabs 12.01 CACTVS 3.385	CNCc1cccc(Cl)c1

Formula

C8 H10 Cl N

Name

1-(3-chlorophenyl)-N-methylmethanamine

PDB chain

7frj Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	7frj Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Resolution	1.8 Å
Binding residue (original residue number in PDB)	L232 M235 D236 P241 I281 M282
Binding residue (residue number reindexed from 1)	L231 M234 D235 P240 I280 M281
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

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Molecular Function

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Biological Process

External links

PDB	RCSB:7frj, PDBe:7frj, PDBj:7frj
PDBsum	7frj
PubMed	36881464
UniProt	P18031\|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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