Structure of PDB 5rwn Chain A Binding Site BS01

Receptor Information
>5rwn Chain A (length=460) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPEPDMITIFIGTWNMGNAPPPKKITSWFLSKGQGKTRDDSADYIPHDIY
VIGTQEDPLSEKEWLEILKHSLQEITSVTFKTVAIHTLWNIRIVVLAKPE
HENRISHICTDNVKTGIANTLGNKGAVGVSFMFNGTSLGFVNSHLTSGSE
KKLRRNQNYMNILRFLALGDKKLSPFNITHRFTHLFWFGDLNYRVDLPTW
EAETIIQKIKQQQYADLLSHDQLLTERREQKVFLHFEEEEITFAPTYRFE
RLTRDKYAYTKQKATGMKYNLPSWCDRVLWKSYPLVHVVCQSYGSTSDIM
TSDHSPVFATFEAGVTSQFVSKNGPGTVDSQGQIEFLRCYATLKTKSQTK
FYLEFHSSCLESFVKSQEGENEEGSEGELVVKFGETLPKLKPIISDPEYL
LDQHILISIKSSDSDESYGEGCIALRLEATETQLPIYTPLTHHGELTGHF
QGEIKLQTSQ
Ligand information
Ligand IDU0V
InChIInChI=1S/C14H13FN2O/c15-13-4-2-1-3-12(13)14(18)17-10-7-11-5-8-16-9-6-11/h1-6,8-9H,7,10H2,(H,17,18)
InChIKeyHQJMILNSKHZGJL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2(CCNC(c1c(F)cccc1)=O)ccncc2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)NCCc2ccncc2)F
CACTVS 3.385Fc1ccccc1C(=O)NCCc2ccncc2
FormulaC14 H13 F N2 O
Name2-fluoro-N-[2-(pyridin-4-yl)ethyl]benzamide
ChEMBLCHEMBL1440644
DrugBank
ZINCZINC000000529238
PDB chain5rwn Chain A Residue 901 [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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PDB5rwn INPP5D PanDDA analysis group deposition
Resolution1.38 Å
Binding residue
(original residue number in PDB)		Y440 E470 S473
Binding residue
(residue number reindexed from 1)		Y44 E74 S77
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.3.36: phosphoinositide 5-phosphatase.
3.1.3.56: inositol-polyphosphate 5-phosphatase.
3.1.3.86: phosphatidylinositol-3,4,5-trisphosphate 5-phosphatase.
Gene Ontology
Molecular Function
GO:0016791 phosphatase activity
Biological Process
GO:0046856 phosphatidylinositol dephosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5rwn, PDBe:5rwn, PDBj:5rwn
PDBsum5rwn
PubMed38309262
UniProtQ92835|SHIP1_HUMAN Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (Gene Name=INPP5D)

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