Structure of PDB 5qf3 Chain A Binding Site BS01

Receptor Information
>5qf3 Chain A (length=282) 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
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIM
Ligand information
Ligand IDJLY
InChIInChI=1S/C14H13NOS/c1-16-11-4-2-10(3-5-11)14-12-7-9-17-13(12)6-8-15-14/h2-5,7,9H,6,8H2,1H3
InChIKeyBYZQPJHAZYJXRH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(cc1)C2=NCCc3c2ccs3
ACDLabs 12.01c23c(C(c1ccc(OC)cc1)=NCC2)ccs3
CACTVS 3.385COc1ccc(cc1)C2=NCCc3sccc23
FormulaC14 H13 N O S
Name4-(4-methoxyphenyl)-6,7-dihydrothieno[3,2-c]pyridine
ChEMBL
DrugBank
ZINCZINC000000107350
PDB chain5qf3 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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PDB5qf3 An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.563 Å
Binding residue
(original residue number in PDB)		N42 R45 L88 N90
Binding residue
(residue number reindexed from 1)		N42 R45 L88 N90
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:5qf3, PDBe:5qf3, PDBj:5qf3
PDBsum5qf3
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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