Structure of PDB 7fqx Chain A Binding Site BS01

Receptor Information

>7fqx 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

JHD

InChI

InChI=1S/C9H13NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6,10H2,1-2H3

InChIKey

DIVNUTGTTIRPQA-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1ccc(cc1OC)CN
ACDLabs 12.01	COc1c(OC)ccc(CN)c1
CACTVS 3.385	COc1ccc(CN)cc1OC

Formula

C9 H13 N O2

Name

1-(3,4-dimethoxyphenyl)methanamine

PDB chain

7fqx 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	7fqx Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Resolution	2.46 Å
Binding residue (original residue number in PDB)	Q78 K237
Binding residue (residue number reindexed from 1)	Q77 K236
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:7fqx, PDBe:7fqx, PDBj:7fqx
PDBsum	7fqx
PubMed	36881464
UniProt	P18031\|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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