Structure of PDB 7gt6 Chain A Binding Site BS01

Receptor Information
>7gt6 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 IDA1ACK
InChIInChI=1S/C15H18N2O2/c18-14-13-7-9-17(8-6-12(13)10-16-14)15(19)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,16,18)/t12-,13+/m1/s1
InChIKeyAAXSMHTZGVMTFZ-OLZOCXBDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1NC[CH]2CCN(CC[CH]12)C(=O)c3ccccc3
ACDLabs 12.01O=C1NCC2CCN(CCC12)C(=O)c1ccccc1
CACTVS 3.385O=C1NC[C@H]2CCN(CC[C@H]12)C(=O)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)N2CCC3CNC(=O)C3CC2
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)N2CC[C@@H]3CNC(=O)[C@H]3CC2
FormulaC15 H18 N2 O2
Name(3aS,8aS)-6-benzoyloctahydropyrrolo[3,4-d]azepin-1(2H)-one
ChEMBL
DrugBank
ZINC
PDB chain7gt6 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

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PDB7gt6 PanDDA Analysis group deposition
Resolution1.66 Å
Binding residue
(original residue number in PDB)		S104 R105 R169 E170
Binding residue
(residue number reindexed from 1)		S104 R105 R169 E170
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:7gt6, PDBe:7gt6, PDBj:7gt6
PDBsum7gt6
PubMed38260327
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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