Structure of PDB 5qe2 Chain A Binding Site BS01

Receptor Information
>5qe2 Chain A (length=284) 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
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGD
Ligand information
Ligand IDJGY
InChIInChI=1S/C10H15N3O2/c1-13-5-4-9(12-13)10(14)11-7-8-3-2-6-15-8/h4-5,8H,2-3,6-7H2,1H3,(H,11,14)/t8-/m0/s1
InChIKeyWBAZBPMBDLSPCX-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1ccc(n1)C(=O)NCC2CCCO2
CACTVS 3.385Cn1ccc(n1)C(=O)NC[CH]2CCCO2
CACTVS 3.385
OpenEye OEToolkits 2.0.6		Cn1ccc(n1)C(=O)NC[C@@H]2CCCO2
ACDLabs 12.01C(C1CCCO1)NC(c2ccn(C)n2)=O
FormulaC10 H15 N3 O2
Name1-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-carboxamide
ChEMBLCHEMBL4975751
DrugBank
ZINCZINC000001001271
PDB chain5qe2 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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PDB5qe2 An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.787 Å
Binding residue
(original residue number in PDB)		M235 D236 P241 A278 I281 M282
Binding residue
(residue number reindexed from 1)		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
View graph for
Biological Process
External links
PDB RCSB:5qe2, PDBe:5qe2, PDBj:5qe2
PDBsum5qe2
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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