Structure of PDB 5qg1 Chain A Binding Site BS01

Receptor Information
>5qg1 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 IDJKG
InChIInChI=1S/C12H13NOS/c14-11-5-3-10(4-6-11)8-13-9-12-2-1-7-15-12/h1-7,13-14H,8-9H2
InChIKeyDIFCPBCZKFGYPB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(sc1)CNCc2ccc(cc2)O
ACDLabs 12.01c2c(CNCc1cccs1)ccc(c2)O
CACTVS 3.385Oc1ccc(CNCc2sccc2)cc1
FormulaC12 H13 N O S
Name4-({[(thiophen-2-yl)methyl]amino}methyl)phenol
ChEMBL
DrugBank
ZINCZINC000000040682
PDB chain5qg1 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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PDB5qg1 An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution2.209 Å
Binding residue
(original residue number in PDB)		K41 N42 N44 R47
Binding residue
(residue number reindexed from 1)		K41 N42 N44 R47
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:5qg1, PDBe:5qg1, PDBj:5qg1
PDBsum5qg1
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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