Structure of PDB 5rwk Chain A Binding Site BS01

Receptor Information
>5rwk 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 IDWN4
InChIInChI=1S/C11H15N3O/c1-8-4-2-6-10(13-8)14-11(15)9-5-3-7-12-9/h2,4,6,9,12H,3,5,7H2,1H3,(H,13,14,15)/t9-/m0/s1
InChIKeyQILVMVSMHKJUDZ-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cccc(n1)NC(=O)C2CCCN2
OpenEye OEToolkits 2.0.7Cc1cccc(n1)NC(=O)[C@@H]2CCCN2
CACTVS 3.385Cc1cccc(NC(=O)[C@@H]2CCCN2)n1
ACDLabs 12.01C1(CCCN1)C(=O)Nc2cccc(C)n2
CACTVS 3.385Cc1cccc(NC(=O)[CH]2CCCN2)n1
FormulaC11 H15 N3 O
NameN-(6-methylpyridin-2-yl)-L-prolinamide
ChEMBLCHEMBL4538997
DrugBank
ZINCZINC000011805370
PDB chain5rwk 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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PDB5rwk INPP5D PanDDA analysis group deposition
Resolution1.32 Å
Binding residue
(original residue number in PDB)		T478 V479 E498 I501
Binding residue
(residue number reindexed from 1)		T82 V83 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

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Molecular Function
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Biological Process
External links
PDB RCSB:5rwk, PDBe:5rwk, PDBj:5rwk
PDBsum5rwk
PubMed38309262
UniProtQ92835|SHIP1_HUMAN Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (Gene Name=INPP5D)

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