Structure of PDB 4nwi Chain A Binding Site BS02

Receptor Information
>4nwi Chain A (length=298) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLRLQDIPALTQDHCRMRDPAEVERIINEFVIGGPERMQIVSDFDYTITK
QRTEDGGAVPSSFGIFNACQSLPENFKAETDKLYHKYRPIEIDPHMPIAE
KVQYMIEWWTKSGELTSGFPFDQSEIDQIASKYTHALRDRTHEFFADLQR
LGIPTLVFSAGLGNSVVSVLRQANVLHPNVKVVSNFLQFRDGLLDGFQQP
MIHTFNKNETVLNETSEYYDLVHTRDHIIVMGDSIGDADMASGVPASSHI
MKIGFLFDHVEANMKKYMDTFDIVLVDDQTMDVPRTLLSLIEKQHKLN
Ligand information
Ligand IDCTN
InChIInChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
InChIKeyUHDGCWIWMRVCDJ-XVFCMESISA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O
ACDLabs 10.04O=C1N=C(N)C=CN1C2OC(C(O)C2O)CO
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O
FormulaC9 H13 N3 O5
Name4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE;
CYTIDINE
ChEMBLCHEMBL95606
DrugBankDB02097
ZINCZINC000002583632
PDB chain4nwi Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nwi Crystal Structures of the Novel Cytosolic 5'-Nucleotidase IIIB Explain Its Preference for m7GMP
Resolution2.05 Å
Binding residue
(original residue number in PDB)		F75 E103 W120 W121 S124 A172 G173
Binding residue
(residue number reindexed from 1)		F63 E91 W108 W109 S112 A160 G161
Annotation score5
Enzymatic activity
Enzyme Commision number 3.1.3.5: 5'-nucleotidase.
3.1.3.91: 7-methylguanosine nucleotidase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0008252 nucleotidase activity
GO:0008253 5'-nucleotidase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0106411 XMP 5'-nucleosidase activity
Biological Process
GO:0009117 nucleotide metabolic process
GO:0009158 ribonucleoside monophosphate catabolic process
GO:1901069 guanosine-containing compound catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4nwi, PDBe:4nwi, PDBj:4nwi
PDBsum4nwi
PubMed24603684
UniProtQ9W197|5NT3B_DROME 7-methylguanosine phosphate-specific 5'-nucleotidase (Gene Name=cN-IIIB)

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