Structure of PDB 5qe9 Chain A Binding Site BS01

Receptor Information
>5qe9 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 IDJHP
InChIInChI=1S/C10H14ClN3O/c1-14-6-8(11)9(13-14)10(15)12-7-4-2-3-5-7/h6-7H,2-5H2,1H3,(H,12,15)
InChIKeyAEWMHZKRUKXXFH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1cc(c(n1)C(=O)NC2CCCC2)Cl
ACDLabs 12.01C2(NC(c1c(cn(C)n1)Cl)=O)CCCC2
CACTVS 3.385Cn1cc(Cl)c(n1)C(=O)NC2CCCC2
FormulaC10 H14 Cl N3 O
Name4-chloro-N-cyclopentyl-1-methyl-1H-pyrazole-3-carboxamide
ChEMBLCHEMBL1360349
DrugBank
ZINCZINC000000467615
PDB chain5qe9 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5qe9 An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.692 Å
Binding residue
(original residue number in PDB)		E2 M235 D236 P241 A278 I281 M282
Binding residue
(residue number reindexed from 1)		E2 M235 D236 P241 A278 I281 M282
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
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Biological Process
External links
PDB RCSB:5qe9, PDBe:5qe9, PDBj:5qe9
PDBsum5qe9
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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