Structure of PDB 5rxe Chain A Binding Site BS01

Receptor Information
>5rxe 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 IDWNS
InChIInChI=1S/C9H11ClN2O/c1-2-4-8(13)12-7-5-3-6-11-9(7)10/h3,5-6H,2,4H2,1H3,(H,12,13)
InChIKeyUYVCKWSCSBBXER-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1ccc(NC(CCC)=O)c(n1)Cl
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCCC(=O)Nc1cccnc1Cl
FormulaC9 H11 Cl N2 O
NameN-(2-chloropyridin-3-yl)butanamide
ChEMBL
DrugBank
ZINCZINC000000363816
PDB chain5rxe 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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PDB5rxe INPP5D PanDDA analysis group deposition
Resolution1.25 Å
Binding residue
(original residue number in PDB)		T478 V479 E498 I501 I504
Binding residue
(residue number reindexed from 1)		T82 V83 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
View graph for
Biological Process
External links
PDB RCSB:5rxe, PDBe:5rxe, PDBj:5rxe
PDBsum5rxe
PubMed38309262
UniProtQ92835|SHIP1_HUMAN Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (Gene Name=INPP5D)

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