Structure of PDB 5qe6 Chain A Binding Site BS01

Receptor Information
>5qe6 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 IDJHA
InChIInChI=1S/C12H17ClN2/c1-9-4-6-15(7-5-9)12-3-2-10(14)8-11(12)13/h2-3,8-9H,4-7,14H2,1H3
InChIKeyKDGRQSQBUKTTMH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1cc(c(cc1N)Cl)N2CCC(C)CC2
OpenEye OEToolkits 2.0.6CC1CCN(CC1)c2ccc(cc2Cl)N
CACTVS 3.385CC1CCN(CC1)c2ccc(N)cc2Cl
FormulaC12 H17 Cl N2
Name3-chloro-4-(4-methylpiperidin-1-yl)aniline
ChEMBLCHEMBL1300875
DrugBank
ZINCZINC000000532170
PDB chain5qe6 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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PDB5qe6 An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.774 Å
Binding residue
(original residue number in PDB)		R112 V113 T177
Binding residue
(residue number reindexed from 1)		R112 V113 T177
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:5qe6, PDBe:5qe6, PDBj:5qe6
PDBsum5qe6
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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