Structure of PDB 4fe3 Chain A Binding Site BS02

Receptor Information
>4fe3 Chain A (length=291) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVHLKMMPEFQKSSVRIKNPTRVEEIICGLIKGGAAKLQIITDFNMTLSR
FSYNGKRCPTCHNIIDNCKLVTDECRRKLLQLKEQYYAIEVDPVLTVEEK
FPYMVEWYTKSHGLLIEQGIPKAKLKEIVADSDVMLKEGYENFFGKLQQH
GIPVFIFSAGIGDVLEEVIRQAGVYHSNVKVVSNFMDFDENGVLKGFKGE
LIHVFNKHDGALKNTDYFSQLKDNSNIILLGDSQGDLRMADGVANVEHIL
KIGYLNDRVDELLEKYMDSYDIVLVKEESLEVVNSILQKTL
Ligand information
Ligand IDU5P
InChIInChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyDJJCXFVJDGTHFX-XVFCMESISA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
FormulaC9 H13 N2 O9 P
NameURIDINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL214393
DrugBankDB03685
ZINCZINC000002123545
PDB chain4fe3 Chain A Residue 305 [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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PDB4fe3 Structural Basis of Substrate Specificity and Selectivity of Murine Cytosolic 5'-Nucleotidase III.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		D49 F50 N51 T66 H68 K89 E96 W113 Y114 S117 S164 A165 K213
Binding residue
(residue number reindexed from 1)		D43 F44 N45 T60 H62 K83 E90 W107 Y108 S111 S158 A159 K207
Annotation score2
Enzymatic activity
Enzyme Commision number 3.1.3.5: 5'-nucleotidase.
3.1.3.91: 7-methylguanosine nucleotidase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0008253 5'-nucleotidase activity
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4fe3, PDBe:4fe3, PDBj:4fe3
PDBsum4fe3
PubMed22925580
UniProtQ9D020|5NT3A_MOUSE Cytosolic 5'-nucleotidase 3A (Gene Name=Nt5c3a)

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