Structure of PDB 5qfh Chain A Binding Site BS01

Receptor Information
>5qfh 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 IDJOD
InChIInChI=1S/C9H13NO3/c11-8-10-6-1-3-9(12,4-2-6)7(10)5-13-8/h6-7,12H,1-5H2/t6-,7-,9-/m0/s1
InChIKeyMSUGLWGWBLRILS-ZKWXMUAHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1CC2(CCC1N3C2COC3=O)O
OpenEye OEToolkits 2.0.6C1CC2(CCC1N3[C@H]2COC3=O)O
CACTVS 3.385OC12CCC(CC1)N3[CH]2COC3=O
ACDLabs 12.01C2C1C3(O)CCC(N1C(O2)=O)CC3
CACTVS 3.385OC12CCC(CC1)N3[C@H]2COC3=O
FormulaC9 H13 N O3
Name(5S,8R,8aS)-8-hydroxyhexahydro-3H-5,8-ethano[1,3]oxazolo[3,4-a]pyridin-3-one
ChEMBL
DrugBank
ZINC
PDB chain5qfh 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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PDB5qfh An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.591 Å
Binding residue
(original residue number in PDB)		E75 E76 V249
Binding residue
(residue number reindexed from 1)		E75 E76 V249
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:5qfh, PDBe:5qfh, PDBj:5qfh
PDBsum5qfh
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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