Structure of PDB 5qen Chain A Binding Site BS01

Receptor Information
>5qen 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 IDJLD
InChIInChI=1S/C13H18FNO/c1-15-7-6-13(11(8-15)9-16)10-2-4-12(14)5-3-10/h2-5,11,13,16H,6-9H2,1H3/t11-,13-/m0/s1
InChIKeyCXRHUYYZISIIMT-AAEUAGOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1CC[C@H]([C@@H](C1)CO)c2ccc(cc2)F
CACTVS 3.385CN1CC[CH]([CH](CO)C1)c2ccc(F)cc2
ACDLabs 12.01c2(C1CCN(C)CC1CO)ccc(cc2)F
CACTVS 3.385CN1CC[C@H]([C@H](CO)C1)c2ccc(F)cc2
OpenEye OEToolkits 2.0.6CN1CCC(C(C1)CO)c2ccc(cc2)F
FormulaC13 H18 F N O
Name[(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol
ChEMBLCHEMBL4971536
DrugBank
ZINCZINC000002529787
PDB chain5qen 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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PDB5qen An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.775 Å
Binding residue
(original residue number in PDB)		D29 P31
Binding residue
(residue number reindexed from 1)		D29 P31
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5qen, PDBe:5qen, PDBj:5qen
PDBsum5qen
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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