Structure of PDB 5qgf Chain A Binding Site BS01

Receptor Information
>5qgf Chain A (length=285) 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
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDS
Ligand information
Ligand IDF8D
InChIInChI=1S/C13H14ClNO3/c1-7(17)15-5-8(6-16)13-12(15)10-4-9(14)2-3-11(10)18-13/h2-4,8,12-13,16H,5-6H2,1H3/t8-,12-,13-/m0/s1
InChIKeyMATFGXSXXCCYSM-HJIKLVIJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)N1CC(C2C1c3cc(ccc3O2)Cl)CO
CACTVS 3.385CC(=O)N1C[CH](CO)[CH]2Oc3ccc(Cl)cc3[CH]12
CACTVS 3.385CC(=O)N1C[C@@H](CO)[C@@H]2Oc3ccc(Cl)cc3[C@H]12
ACDLabs 12.01c1cc3c(cc1Cl)C2N(C(C)=O)CC(C2O3)CO
OpenEye OEToolkits 2.0.6CC(=O)N1C[C@H]([C@H]2[C@@H]1c3cc(ccc3O2)Cl)CO
FormulaC13 H14 Cl N O3
Name1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one
ChEMBL
DrugBank
ZINC
PDB chain5qgf 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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PDB5qgf An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.513 Å
Binding residue
(original residue number in PDB)		Q157 S201
Binding residue
(residue number reindexed from 1)		Q157 S201
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:5qgf, PDBe:5qgf, PDBj:5qgf
PDBsum5qgf
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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