Structure of PDB 5rxf Chain A Binding Site BS01

Receptor Information
>5rxf 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 IDWLG
InChIInChI=1S/C10H15F2NO2/c11-9(12)15-6-8(14)13-5-1-2-10(7-13)3-4-10/h9H,1-7H2
InChIKeyQAUGUVLOVUPMNO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1CC2(CC2)CN(C1)C(=O)COC(F)F
CACTVS 3.385FC(F)OCC(=O)N1CCCC2(CC2)C1
ACDLabs 12.01C2CN(CC1(CC1)C2)C(COC(F)F)=O
FormulaC10 H15 F2 N O2
Name1-(5-azaspiro[2.5]octan-5-yl)-2-(difluoromethoxy)ethan-1-one
ChEMBL
DrugBank
ZINCZINC000334457859
PDB chain5rxf 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5rxf INPP5D PanDDA analysis group deposition
Resolution1.26 Å
Binding residue
(original residue number in PDB)		T478 V479 E498
Binding residue
(residue number reindexed from 1)		T82 V83 E102
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:5rxf, PDBe:5rxf, PDBj:5rxf
PDBsum5rxf
PubMed38309262
UniProtQ92835|SHIP1_HUMAN Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (Gene Name=INPP5D)

[Back to BioLiP]