Structure of PDB 7gth Chain A Binding Site BS01

Receptor Information
>7gth 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 IDA1ABM
InChIInChI=1S/C14H16N2O2/c1-9-2-3-12-11(6-9)14-10(8-18-12)7-16-13(17)4-5-15(14)16/h2-3,6,10,14H,4-5,7-8H2,1H3/t10-,14-/m0/s1
InChIKeyHJFKKRPETMIKDW-HZMBPMFUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)[C@@H]3[C@@H](CN4N3CCC4=O)CO2
CACTVS 3.385Cc1ccc2OC[CH]3CN4N(CCC4=O)[CH]3c2c1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)C3C(CN4N3CCC4=O)CO2
ACDLabs 12.01Cc1cc2C3N4CCC(=O)N4CC3COc2cc1
CACTVS 3.385Cc1ccc2OC[C@@H]3CN4N(CCC4=O)[C@@H]3c2c1
FormulaC14 H16 N2 O2
Name(6aR,8R,12R,12aS)-2-methyl-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one
ChEMBL
DrugBank
ZINC
PDB chain7gth Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7gth PanDDA Analysis group deposition
Resolution1.66 Å
Binding residue
(original residue number in PDB)		F196 G277 F280 I281
Binding residue
(residue number reindexed from 1)		F196 G277 F280 I281
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:7gth, PDBe:7gth, PDBj:7gth
PDBsum7gth
PubMed38260327
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

[Back to BioLiP]