Structure of PDB 5rwd Chain A Binding Site BS01

Receptor Information
>5rwd 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 IDNUJ
InChIInChI=1S/C11H17N3O/c1-7-4-11(13-8(2)12-7)14(3)9-5-10(15)6-9/h4,9-10,15H,5-6H2,1-3H3/t9-,10-
InChIKeySEZOHQAJJCEOMQ-MGCOHNPYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN([CH]1C[CH](O)C1)c2cc(C)nc(C)n2
OpenEye OEToolkits 2.0.6Cc1cc(nc(n1)C)N(C)C2CC(C2)O
ACDLabs 12.01N(c1nc(C)nc(c1)C)(C)C2CC(C2)O
CACTVS 3.385CN([C@@H]1C[C@@H](O)C1)c2cc(C)nc(C)n2
FormulaC11 H17 N3 O
Nametrans-3-[(2,6-dimethylpyrimidin-4-yl)(methyl)amino]cyclobutan-1-ol
ChEMBL
DrugBank
ZINC
PDB chain5rwd 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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PDB5rwd INPP5D PanDDA analysis group deposition
Resolution1.29 Å
Binding residue
(original residue number in PDB)		L620 R624 F632 E633
Binding residue
(residue number reindexed from 1)		L224 R228 F236 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:5rwd, PDBe:5rwd, PDBj:5rwd
PDBsum5rwd
PubMed38309262
UniProtQ92835|SHIP1_HUMAN Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (Gene Name=INPP5D)

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