Structure of PDB 5qf8 Chain A Binding Site BS01

Receptor Information
>5qf8 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 IDJNP
InChIInChI=1S/C11H12O3/c1-11(2)6-9(13)8-4-3-7(12)5-10(8)14-11/h3-5,12H,6H2,1-2H3
InChIKeyPHEWNYMTGPOCOP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(CC(=O)c2ccc(cc2O1)O)C
ACDLabs 12.01c2(O)cc1OC(C)(C)CC(c1cc2)=O
CACTVS 3.385CC1(C)CC(=O)c2ccc(O)cc2O1
FormulaC11 H12 O3
Name7-hydroxy-2,2-dimethyl-2,3-dihydro-4H-1-benzopyran-4-one
ChEMBLCHEMBL1413378
DrugBank
ZINCZINC000004092716
PDB chain5qf8 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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PDB5qf8 An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.987 Å
Binding residue
(original residue number in PDB)		S146 V155 Q157
Binding residue
(residue number reindexed from 1)		S146 V155 Q157
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:5qf8, PDBe:5qf8, PDBj:5qf8
PDBsum5qf8
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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