Structure of PDB 5qfc Chain A Binding Site BS01

Receptor Information
>5qfc 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 IDJNA
InChIInChI=1S/C11H11NO2S2/c13-16(14,11-6-2-1-3-7-11)12-9-10-5-4-8-15-10/h1-8,12H,9H2
InChIKeyCTZDYZKSKMNXAQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=[S](=O)(NCc1sccc1)c2ccccc2
ACDLabs 12.01c2cc(S(=O)(=O)NCc1sccc1)ccc2
OpenEye OEToolkits 2.0.6c1ccc(cc1)S(=O)(=O)NCc2cccs2
FormulaC11 H11 N O2 S2
NameN-[(thiophen-2-yl)methyl]benzenesulfonamide
ChEMBL
DrugBank
ZINCZINC000000126542
PDB chain5qfc 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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PDB5qfc An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.841 Å
Binding residue
(original residue number in PDB)		M3 M235 D236 P241 S242 I281 M282
Binding residue
(residue number reindexed from 1)		M3 M235 D236 P241 S242 I281 M282
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:5qfc, PDBe:5qfc, PDBj:5qfc
PDBsum5qfc
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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