Structure of PDB 5rya Chain A Binding Site BS02

Receptor Information
>5rya 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 IDWKP
InChIInChI=1S/C13H17NO2/c1-16-12-4-2-10(3-5-12)13(15)11-6-8-14-9-7-11/h2-5,11,14H,6-9H2,1H3
InChIKeyZYKYHSIACDLOCE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		COc1ccc(cc1)C(=O)C2CCNCC2
ACDLabs 12.01C2NCCC(C(c1ccc(cc1)OC)=O)C2
FormulaC13 H17 N O2
Name(4-methoxyphenyl)(piperidin-4-yl)methanone
ChEMBL
DrugBank
ZINCZINC000000109796
PDB chain5rya Chain A Residue 902 [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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PDB5rya INPP5D PanDDA analysis group deposition
Resolution1.32 Å
Binding residue
(original residue number in PDB)		K477 T478 V479 A493 E498 I501 I504
Binding residue
(residue number reindexed from 1)		K81 T82 V83 A97 E102 I105 I108
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:5rya, PDBe:5rya, PDBj:5rya
PDBsum5rya
PubMed38309262
UniProtQ92835|SHIP1_HUMAN Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (Gene Name=INPP5D)

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