Structure of PDB 5rwz Chain A Binding Site BS01

Receptor Information
>5rwz 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 IDWNG
InChIInChI=1S/C15H13N3/c1-2-6-12(7-3-1)10-11-16-15-17-13-8-4-5-9-14(13)18-15/h1-11H,(H2,16,17,18)/b11-10-
InChIKeyNDQBJQDKEBGGFW-KHPPLWFESA-N
SMILES
SoftwareSMILES
CACTVS 3.385N(C=Cc1ccccc1)c2[nH]c3ccccc3n2
ACDLabs 12.01c2(nc1c(cccc1)n2)N[C@H]=Cc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)/C=C\Nc2[nH]c3ccccc3n2
OpenEye OEToolkits 2.0.7c1ccc(cc1)C=CNc2[nH]c3ccccc3n2
CACTVS 3.385N(\C=C/c1ccccc1)c2[nH]c3ccccc3n2
FormulaC15 H13 N3
NameN-[(Z)-2-phenylethenyl]-1H-benzimidazol-2-amine
ChEMBL
DrugBank
ZINC
PDB chain5rwz 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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PDB5rwz INPP5D PanDDA analysis group deposition
Resolution1.42 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
View graph for
Biological Process
External links
PDB RCSB:5rwz, PDBe:5rwz, PDBj:5rwz
PDBsum5rwz
PubMed38309262
UniProtQ92835|SHIP1_HUMAN Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (Gene Name=INPP5D)

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