Structure of PDB 5qfk Chain A Binding Site BS01

Receptor Information
>5qfk 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 IDJJP
InChIInChI=1S/C15H18N2O/c1-17-13-5-3-2-4-10(13)11-6-9-7-12(15(11)17)14(18)8-16-9/h2-5,9,12,14,16,18H,6-8H2,1H3/t9-,12+,14-/m1/s1
InChIKeyQCWXHFWRNWEAIH-LJWDBELGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1c2ccccc2c3c1C4CC(C3)NCC4O
CACTVS 3.385Cn1c2ccccc2c3C[C@@H]4C[C@@H]([C@H](O)CN4)c13
ACDLabs 12.01c1c2c4c(n(C)c2ccc1)C3C(CNC(C3)C4)O
CACTVS 3.385Cn1c2ccccc2c3C[CH]4C[CH]([CH](O)CN4)c13
OpenEye OEToolkits 2.0.6Cn1c2ccccc2c3c1[C@H]4C[C@@H](C3)NC[C@H]4O
FormulaC15 H18 N2 O
Name(2S,5S,6R)-7-methyl-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol
ChEMBL
DrugBank
ZINC
PDB chain5qfk 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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PDB5qfk An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.594 Å
Binding residue
(original residue number in PDB)		F196 F280 I281
Binding residue
(residue number reindexed from 1)		F196 F280 I281
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:5qfk, PDBe:5qfk, PDBj:5qfk
PDBsum5qfk
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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