Structure of PDB 5rx3 Chain A Binding Site BS01

Receptor Information
>5rx3 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 IDWNJ
InChIInChI=1S/C10H15N3/c1-2-5-12-10(3-1)13-8-9-4-6-11-7-9/h1-3,5,9,11H,4,6-8H2,(H,12,13)/t9-/m1/s1
InChIKeySHHXEJVQQWFIPM-SECBINFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C1C[C@H](CN1)CNc2ccccn2
ACDLabs 12.01C1CNCC1CNc2ccccn2
OpenEye OEToolkits 2.0.7c1ccnc(c1)NCC2CCNC2
OpenEye OEToolkits 2.0.7c1ccnc(c1)NC[C@@H]2CCNC2
CACTVS 3.385C1C[CH](CN1)CNc2ccccn2
FormulaC10 H15 N3
NameN-{[(3R)-pyrrolidin-3-yl]methyl}pyridin-2-amine
ChEMBL
DrugBank
ZINCZINC000057217707
PDB chain5rx3 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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PDB5rx3 INPP5D PanDDA analysis group deposition
Resolution1.45 Å
Binding residue
(original residue number in PDB)		R623 R624 E633
Binding residue
(residue number reindexed from 1)		R227 R228 E237
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:5rx3, PDBe:5rx3, PDBj:5rx3
PDBsum5rx3
PubMed38309262
UniProtQ92835|SHIP1_HUMAN Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (Gene Name=INPP5D)

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