Structure of PDB 5rxg Chain A Binding Site BS01

Receptor Information
>5rxg 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 IDWLD
InChIInChI=1S/C10H13Cl2NO/c1-7(14)5-13-6-8-9(11)3-2-4-10(8)12/h2-4,7,13-14H,5-6H2,1H3/t7-/m0/s1
InChIKeyBNJMFYUVZZATLR-ZETCQYMHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](CNCc1c(cccc1Cl)Cl)O
CACTVS 3.385C[CH](O)CNCc1c(Cl)cccc1Cl
CACTVS 3.385C[C@H](O)CNCc1c(Cl)cccc1Cl
OpenEye OEToolkits 2.0.7CC(CNCc1c(cccc1Cl)Cl)O
ACDLabs 12.01c1c(c(c(cc1)Cl)CNCC(C)O)Cl
FormulaC10 H13 Cl2 N O
Name(2S)-1-{[(2,6-dichlorophenyl)methyl]amino}propan-2-ol
ChEMBL
DrugBank
ZINCZINC000000576510
PDB chain5rxg 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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PDB5rxg INPP5D PanDDA analysis group deposition
Resolution1.52 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:5rxg, PDBe:5rxg, PDBj:5rxg
PDBsum5rxg
PubMed38309262
UniProtQ92835|SHIP1_HUMAN Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (Gene Name=INPP5D)

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