Structure of PDB 5rx9 Chain A Binding Site BS01

Receptor Information
>5rx9 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 IDWLJ
InChIInChI=1S/C13H15F2NO/c14-10-6-5-7-11(15)12(10)13(17)16-8-3-1-2-4-9-16/h5-7H,1-4,8-9H2
InChIKeyRRINWFXOXXUQGK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1cccc(F)c1C(=O)N2CCCCCC2
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)F)C(=O)N2CCCCCC2)F
ACDLabs 12.01C1CN(CCCC1)C(c2c(cccc2F)F)=O
FormulaC13 H15 F2 N O
Name(azepan-1-yl)(2,6-difluorophenyl)methanone
ChEMBL
DrugBank
ZINCZINC000000035195
PDB chain5rx9 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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PDB5rx9 INPP5D PanDDA analysis group deposition
Resolution1.29 Å
Binding residue
(original residue number in PDB)		R623 R624
Binding residue
(residue number reindexed from 1)		R227 R228
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:5rx9, PDBe:5rx9, PDBj:5rx9
PDBsum5rx9
PubMed38309262
UniProtQ92835|SHIP1_HUMAN Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (Gene Name=INPP5D)

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