Structure of PDB 5qem Chain A Binding Site BS02

Receptor Information
>5qem 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 IDJLG
InChIInChI=1S/C8H5NO2S2/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-4H,(H,10,11)
InChIKeyFGKCNTGJZXHKFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2c(c1scc(C(=O)O)n1)scc2
CACTVS 3.385OC(=O)c1csc(n1)c2sccc2
OpenEye OEToolkits 2.0.6c1cc(sc1)c2nc(cs2)C(=O)O
FormulaC8 H5 N O2 S2
Name2-(thiophen-2-yl)-1,3-thiazole-4-carboxylic acid
ChEMBLCHEMBL1426654
DrugBank
ZINCZINC000000158692
PDB chain5qem Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5qem An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.754 Å
Binding residue
(original residue number in PDB)		E76 R238 D240 S243
Binding residue
(residue number reindexed from 1)		E76 R238 D240 S243
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:5qem, PDBe:5qem, PDBj:5qem
PDBsum5qem
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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