Structure of PDB 7fqo Chain A Binding Site BS01

Receptor Information
>7fqo Chain A (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVSP
FDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVWE
QKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKS
YYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRES
GSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLL
EMRKFRMGLIQTADQLRFSYLAVIEGAKFIM
Ligand information
Ligand IDWUW
InChIInChI=1S/C11H21NO4S/c1-15-10-5-4-8-6-9(10)11(16-2)7-12(8)17(3,13)14/h8-11H,4-7H2,1-3H3/t8-,9-,10+,11+/m1/s1
InChIKeyKAAQHBAJQWLEIG-ZNSHCXBVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CO[CH]1CC[CH]2C[CH]1[CH](CN2[S](C)(=O)=O)OC
CACTVS 3.385CO[C@H]1CC[C@@H]2C[C@H]1[C@H](CN2[S](C)(=O)=O)OC
ACDLabs 12.01CS(=O)(=O)N1CC(OC)C2CC1CCC2OC
OpenEye OEToolkits 2.0.7COC1CCC2CC1C(CN2S(=O)(=O)C)OC
OpenEye OEToolkits 2.0.7CO[C@H]1CC[C@@H]2C[C@H]1[C@H](CN2S(=O)(=O)C)OC
FormulaC11 H21 N O4 S
Name(1R,4R,5R,6S)-2-(methanesulfonyl)-4,6-dimethoxy-2-azabicyclo[3.3.1]nonane
ChEMBL
DrugBank
ZINC
PDB chain7fqo Chain A Residue 702 [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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PDB7fqo Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		G14 S15 W16 A17 D265
Binding residue
(residue number reindexed from 1)		G13 S14 W15 A16 D264
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:7fqo, PDBe:7fqo, PDBj:7fqo
PDBsum7fqo
PubMed36881464
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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