Structure of PDB 7gt3 Chain A Binding Site BS01

Receptor Information
>7gt3 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 IDA1ABI
InChIInChI=1S/C16H19NO4/c1-4-20-16(19)12-8-17(10(3)18)13-11-7-5-6-9(2)14(11)21-15(12)13/h5-7,12-13,15H,4,8H2,1-3H3/t12-,13+,15+/m1/s1
InChIKeyZKBHRRUVLLYBJN-IPYPFGDCSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(OCC)C1CN(C2c3cccc(C)c3OC12)C(C)=O
CACTVS 3.385CCOC(=O)[CH]1CN([CH]2[CH]1Oc3c(C)cccc23)C(C)=O
OpenEye OEToolkits 2.0.7CCOC(=O)C1CN(C2C1Oc3c2cccc3C)C(=O)C
CACTVS 3.385CCOC(=O)[C@@H]1CN([C@@H]2[C@H]1Oc3c(C)cccc23)C(C)=O
OpenEye OEToolkits 2.0.7CCOC(=O)[C@@H]1CN([C@@H]2[C@H]1Oc3c2cccc3C)C(=O)C
FormulaC16 H19 N O4
Nameethyl (3R,3aS,8bS)-1-acetyl-5-methyl-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
ChEMBL
DrugBank
ZINC
PDB chain7gt3 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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PDB7gt3 PanDDA Analysis group deposition
Resolution1.59 Å
Binding residue
(original residue number in PDB)		A189 L192 N193 F196 G277 F280
Binding residue
(residue number reindexed from 1)		A189 L192 N193 F196 G277 F280
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:7gt3, PDBe:7gt3, PDBj:7gt3
PDBsum7gt3
PubMed38260327
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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