Structure of PDB 7gtd Chain A Binding Site BS01

Receptor Information
>7gtd 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 IDA1ABP
InChIInChI=1S/C9H12ClN3S/c10-8-3-1-7(2-4-8)5-6-12-9(14)13-11/h1-4H,5-6,11H2,(H2,12,13,14)
InChIKeyZLRCVMRQYKDFAL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccc(CCNC(=S)NN)cc1
CACTVS 3.385NNC(=S)NCCc1ccc(Cl)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CCNC(=S)NN)Cl
FormulaC9 H12 Cl N3 S
NameN-[2-(4-chlorophenyl)ethyl]hydrazinecarbothioamide
ChEMBL
DrugBank
ZINC
PDB chain7gtd Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7gtd PanDDA Analysis group deposition
Resolution1.91 Å
Binding residue
(original residue number in PDB)		I145 Q157 E159 E170
Binding residue
(residue number reindexed from 1)		I145 Q157 E159 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

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Molecular Function
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Biological Process
External links
PDB RCSB:7gtd, PDBe:7gtd, PDBj:7gtd
PDBsum7gtd
PubMed38260327
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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