Structure of PDB 5rxi Chain A Binding Site BS01

Receptor Information
>5rxi 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 IDO3A
InChIInChI=1S/C12H16N2O/c1-14(11-5-3-2-4-6-11)12(15)10-7-8-13-9-10/h2-6,10,13H,7-9H2,1H3/t10-/m0/s1
InChIKeyVZIWWLIHHFDZEO-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C(=O)[C@H]1CCNC1)c2ccccc2
OpenEye OEToolkits 2.0.6CN(c1ccccc1)C(=O)[C@H]2CCNC2
OpenEye OEToolkits 2.0.6CN(c1ccccc1)C(=O)C2CCNC2
CACTVS 3.385CN(C(=O)[CH]1CCNC1)c2ccccc2
ACDLabs 12.01N(C(C1CCNC1)=O)(c2ccccc2)C
FormulaC12 H16 N2 O
Name(3S)-N-methyl-N-phenylpyrrolidine-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000062112029
PDB chain5rxi 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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PDB5rxi INPP5D PanDDA analysis group deposition
Resolution1.74 Å
Binding residue
(original residue number in PDB)		R623 R624 F632 E633
Binding residue
(residue number reindexed from 1)		R227 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

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Molecular Function
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Biological Process
External links
PDB RCSB:5rxi, PDBe:5rxi, PDBj:5rxi
PDBsum5rxi
PubMed38309262
UniProtQ92835|SHIP1_HUMAN Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (Gene Name=INPP5D)

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