Structure of PDB 7gt1 Chain A Binding Site BS01

Receptor Information
>7gt1 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 IDA1ABH
InChIInChI=1S/C14H10ClFN2O/c15-9-5-3-6-10(16)12(9)13-17-11-7-2-1-4-8(11)14(19)18-13/h1-7,13,17H,(H,18,19)/t13-/m0/s1
InChIKeyDUZLGCVFNSELGL-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1cccc(Cl)c1[C@@H]2NC(=O)c3ccccc3N2
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)NC(N2)c3c(cccc3Cl)F
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)N[C@H](N2)c3c(cccc3Cl)F
ACDLabs 12.01Fc1cccc(Cl)c1C1Nc2ccccc2C(=O)N1
CACTVS 3.385Fc1cccc(Cl)c1[CH]2NC(=O)c3ccccc3N2
FormulaC14 H10 Cl F N2 O
Name(2S)-2-(2-chloro-6-fluorophenyl)-2,3-dihydroquinazolin-4(1H)-one
ChEMBL
DrugBank
ZINC
PDB chain7gt1 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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PDB7gt1 PanDDA Analysis group deposition
Resolution1.91 Å
Binding residue
(original residue number in PDB)		S146 E147 D148 V155 R156 Q157 L172 S201
Binding residue
(residue number reindexed from 1)		S146 E147 D148 V155 R156 Q157 L172 S201
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:7gt1, PDBe:7gt1, PDBj:7gt1
PDBsum7gt1
PubMed38260327
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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