Structure of PDB 5rxu Chain A Binding Site BS01

Receptor Information
>5rxu 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 IDWKJ
InChIInChI=1S/C11H14ClNO/c12-10-3-1-9(2-4-10)7-13-6-5-11(14)8-13/h1-4,11,14H,5-8H2/t11-/m1/s1
InChIKeyNVBPYTSZAGPUJC-LLVKDONJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2CC[C@H](C2)O)Cl
CACTVS 3.385O[CH]1CCN(C1)Cc2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2CCC(C2)O)Cl
CACTVS 3.385O[C@@H]1CCN(C1)Cc2ccc(Cl)cc2
ACDLabs 12.01c2(ccc(CN1CCC(C1)O)cc2)Cl
FormulaC11 H14 Cl N O
Name(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-ol
ChEMBL
DrugBank
ZINCZINC000000212917
PDB chain5rxu 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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PDB5rxu INPP5D PanDDA analysis group deposition
Resolution1.64 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:5rxu, PDBe:5rxu, PDBj:5rxu
PDBsum5rxu
PubMed38309262
UniProtQ92835|SHIP1_HUMAN Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (Gene Name=INPP5D)

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