Structure of PDB 5rws Chain A Binding Site BS01

Receptor Information
>5rws 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 IDWN7
InChIInChI=1S/C12H13N3/c1-10-6-12(9-14-7-10)15-8-11-2-4-13-5-3-11/h2-7,9,15H,8H2,1H3
InChIKeyCKIRWILOFLBVIB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cnc1)NCc2ccncc2
CACTVS 3.385Cc1cncc(NCc2ccncc2)c1
ACDLabs 12.01c2c(CNc1cc(C)cnc1)ccnc2
FormulaC12 H13 N3
Name5-methyl-N-[(pyridin-4-yl)methyl]pyridin-3-amine
ChEMBL
DrugBank
ZINCZINC000125096182
PDB chain5rws 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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PDB5rws INPP5D PanDDA analysis group deposition
Resolution1.28 Å
Binding residue
(original residue number in PDB)		R624 E633
Binding residue
(residue number reindexed from 1)		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
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Biological Process
External links
PDB RCSB:5rws, PDBe:5rws, PDBj:5rws
PDBsum5rws
PubMed38309262
UniProtQ92835|SHIP1_HUMAN Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (Gene Name=INPP5D)

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