Structure of PDB 5qfl Chain A Binding Site BS01

Receptor Information
>5qfl Chain A (length=283) 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
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMG
Ligand information
Ligand IDJOM
InChIInChI=1S/C9H6F3N3S2/c10-9(11,12)5-1-3-6(4-2-5)13-7-14-15-8(16)17-7/h1-4H,(H,13,14)(H,15,16)
InChIKeyZYXQGZKFNXNWHP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C2(Nc1ccc(cc1)C(F)(F)F)=NNC(=S)S2
OpenEye OEToolkits 2.0.6c1cc(ccc1C(F)(F)F)NC2=NNC(=S)S2
CACTVS 3.385FC(F)(F)c1ccc(NC2=NNC(=S)S2)cc1
FormulaC9 H6 F3 N3 S2
Name5-{[4-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazole-2(3H)-thione
ChEMBLCHEMBL4588130
DrugBank
ZINCZINC000000098797
PDB chain5qfl Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5qfl An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.824 Å
Binding residue
(original residue number in PDB)		D48 S216 Q262
Binding residue
(residue number reindexed from 1)		D48 S216 Q262
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:5qfl, PDBe:5qfl, PDBj:5qfl
PDBsum5qfl
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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