Structure of PDB 5qga Chain A Binding Site BS01

Receptor Information
>5qga Chain A (length=283) 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
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMG
Ligand information
Ligand IDJQ7
InChIInChI=1S/C10H12N2O4S/c11-10(14)6-12-5-8(13)7-3-1-2-4-9(7)17(12,15)16/h1-4,8,13H,5-6H2,(H2,11,14)/t8-/m0/s1
InChIKeyBCYNBASAOBNZAN-QMMMGPOBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)CN1C[C@H](O)c2ccccc2[S]1(=O)=O
ACDLabs 12.01c1cccc2c1C(CN(CC(N)=O)S2(=O)=O)O
CACTVS 3.385NC(=O)CN1C[CH](O)c2ccccc2[S]1(=O)=O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)[C@H](CN(S2(=O)=O)CC(=O)N)O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(CN(S2(=O)=O)CC(=O)N)O
FormulaC10 H12 N2 O4 S
Name2-[(4R)-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetamide
ChEMBL
DrugBank
ZINCZINC000299850190
PDB chain5qga Chain A Residue 401 [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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PDB5qga An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.653 Å
Binding residue
(original residue number in PDB)		Q123 M133 I134 F135
Binding residue
(residue number reindexed from 1)		Q123 M133 I134 F135
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:5qga, PDBe:5qga, PDBj:5qga
PDBsum5qga
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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