Structure of PDB 7gsh Chain A Binding Site BS01

Receptor Information
>7gsh Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVS
PFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVW
EQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIK
SYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRE
SGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVL
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGD
Ligand information
Ligand IDWLY
InChIInChI=1S/C14H19NO2/c1-11-4-6-12(7-5-11)9-14(16)15-10-13-3-2-8-17-13/h4-7,13H,2-3,8-10H2,1H3,(H,15,16)/t13-/m0/s1
InChIKeyGNNODMPIMQHVQL-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CC(=O)NCC2CCCO2
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CC(=O)NC[C@@H]2CCCO2
CACTVS 3.385Cc1ccc(CC(=O)NC[CH]2CCCO2)cc1
ACDLabs 12.01C(NC(Cc1ccc(cc1)C)=O)C2CCCO2
CACTVS 3.385Cc1ccc(CC(=O)NC[C@@H]2CCCO2)cc1
FormulaC14 H19 N O2
Name2-(4-methylphenyl)-N-{[(2S)-oxolan-2-yl]methyl}acetamide
ChEMBL
DrugBank
ZINCZINC000000578068
PDB chain7gsh Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7gsh PanDDA Analysis group deposition
Resolution1.88 Å
Binding residue
(original residue number in PDB)		V92 E132 M133 I134
Binding residue
(residue number reindexed from 1)		V92 E132 M133 I134
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:7gsh, PDBe:7gsh, PDBj:7gsh
PDBsum7gsh
PubMed38260327
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

[Back to BioLiP]