Structure of PDB 5qfg Chain A Binding Site BS01

Receptor Information
>5qfg 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 IDJOA
InChIInChI=1S/C11H21NO4S/c1-15-10-5-4-8-6-9(10)11(16-2)7-12(8)17(3,13)14/h8-11H,4-7H2,1-3H3/t8-,9-,10-,11+/m1/s1
InChIKeyKAAQHBAJQWLEIG-DBIOUOCHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CO[CH]1CC[CH]2C[CH]1[CH](CN2[S](C)(=O)=O)OC
CACTVS 3.385CO[C@@H]1CC[C@@H]2C[C@H]1[C@H](CN2[S](C)(=O)=O)OC
OpenEye OEToolkits 2.0.6COC1CCC2CC1C(CN2S(=O)(=O)C)OC
OpenEye OEToolkits 2.0.6CO[C@@H]1CC[C@@H]2C[C@H]1[C@H](CN2S(=O)(=O)C)OC
ACDLabs 12.01C1C(C2C(OC)CCC(N1S(C)(=O)=O)C2)OC
FormulaC11 H21 N O4 S
Name(1R,4R,5R,6R)-4,6-dimethoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane
ChEMBL
DrugBank
ZINC
PDB chain5qfg 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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PDB5qfg An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.654 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:5qfg, PDBe:5qfg, PDBj:5qfg
PDBsum5qfg
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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