Structure of PDB 5rw5 Chain A Binding Site BS01

Receptor Information
>5rw5 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 IDWMV
InChIInChI=1S/C14H22N2O2/c1-10-13(11(2)18-16-10)14(17)15-9-8-12-6-4-3-5-7-12/h12H,3-9H2,1-2H3,(H,15,17)
InChIKeyGQYKDIBHTYIVTB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1onc(C)c1C(=O)NCCC2CCCCC2
ACDLabs 12.01C2(CCNC(c1c(C)noc1C)=O)CCCCC2
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)C(=O)NCCC2CCCCC2
FormulaC14 H22 N2 O2
NameN-(2-cyclohexylethyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5rw5 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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PDB5rw5 INPP5D PanDDA analysis group deposition
Resolution1.38 Å
Binding residue
(original residue number in PDB)		Y440 E470 I471
Binding residue
(residue number reindexed from 1)		Y44 E74 I75
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:5rw5, PDBe:5rw5, PDBj:5rw5
PDBsum5rw5
PubMed38309262
UniProtQ92835|SHIP1_HUMAN Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (Gene Name=INPP5D)

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