Structure of PDB 5qfu Chain A Binding Site BS01

Receptor Information
>5qfu 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 IDJO7
InChIInChI=1S/C10H19NO4S/c1-15-10-6-11(16(2,13)14)7-3-4-9(12)8(10)5-7/h7-10,12H,3-6H2,1-2H3/t7-,8-,9-,10+/m1/s1
InChIKeyJFMNJHCRCCEEHH-KYXWUPHJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC1CN(C2CCC(C1C2)O)S(=O)(=O)C
ACDLabs 12.01COC1CN(C2CCC(O)C1C2)S(=O)(C)=O
OpenEye OEToolkits 2.0.6CO[C@H]1CN([C@@H]2CC[C@H]([C@H]1C2)O)S(=O)(=O)C
CACTVS 3.385CO[CH]1CN([CH]2CC[CH](O)[CH]1C2)[S](C)(=O)=O
CACTVS 3.385CO[C@H]1CN([C@@H]2CC[C@@H](O)[C@H]1C2)[S](C)(=O)=O
FormulaC10 H19 N O4 S
Name(1R,4R,5R,6R)-4-methoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonan-6-ol
ChEMBL
DrugBank
ZINC
PDB chain5qfu 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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PDB5qfu An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.613 Å
Binding residue
(original residue number in PDB)		G14 W16 D265
Binding residue
(residue number reindexed from 1)		G14 W16 D265
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:5qfu, PDBe:5qfu, PDBj:5qfu
PDBsum5qfu
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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