Structure of PDB 5rx2 Chain A Binding Site BS01

Receptor Information
>5rx2 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 IDWM7
InChIInChI=1S/C11H16N2/c1-2-4-10(5-3-1)8-13-11-6-7-12-9-11/h1-5,11-13H,6-9H2/t11-/m0/s1
InChIKeyNFLXIAUKMQBTMN-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC2CCNC2
CACTVS 3.385C1C[CH](CN1)NCc2ccccc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN[C@H]2CCNC2
ACDLabs 12.01c2cccc(CNC1CCNC1)c2
CACTVS 3.385C1C[C@@H](CN1)NCc2ccccc2
FormulaC11 H16 N2
Name(3S)-N-benzylpyrrolidin-3-amine
ChEMBL
DrugBank
ZINCZINC000022198599
PDB chain5rx2 Chain A Residue 902 [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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PDB5rx2 INPP5D PanDDA analysis group deposition
Resolution1.27 Å
Binding residue
(original residue number in PDB)		E498 I501
Binding residue
(residue number reindexed from 1)		E102 I105
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:5rx2, PDBe:5rx2, PDBj:5rx2
PDBsum5rx2
PubMed38309262
UniProtQ92835|SHIP1_HUMAN Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (Gene Name=INPP5D)

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