Structure of PDB 3gve Chain B Binding Site BS03

Receptor Information
>3gve Chain B (length=334) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQVHLSILATTDIHANMMDYDYYSDKETADFGLARTAQLIQKHREQNPNT
LLVDNGDLIQGNPLGEYAVKYQKDDIISGTKTHPIISVMNALKYDAGTLG
NHEFNYGLDFLDGTIKGADFPIVNANVKTTSGENRYTPYVINEKTLIDEN
GNEQKVKVGYIGFVPPQIMTWDKKNLEGQVQVQDIVESANETIPKMKAEG
ADVIIALAHTGIEKQAQSSGAENAVFDLATKTKGIDAIISGHQHGLFPSA
EYAGVAQFNVEKGTINGIPVVMPSSWGKYLGVIDLKLEKADGSWKVADSK
GSIESIAGNVTSRNETVTNTIQQTHQNTLEYVRK
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain3gve Chain B Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gve Crystal Structure of Calcineurin-like Phosphoesterase from Bacillus subtilis
Resolution1.25 Å
Binding residue
(original residue number in PDB)		N105 H106
Binding residue
(residue number reindexed from 1)		N101 H102
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D16 H18 D61 N105 H106 N109 H213 H246 H248
Catalytic site (residue number reindexed from 1) D12 H14 D57 N101 H102 N105 H209 H242 H244
Enzyme Commision number 3.1.3.5: 5'-nucleotidase.
3.1.3.6: 3'-nucleotidase.
3.1.4.16: 2',3'-cyclic-nucleotide 2'-phosphodiesterase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016787 hydrolase activity
GO:0016788 hydrolase activity, acting on ester bonds
GO:0046872 metal ion binding
Biological Process
GO:0009166 nucleotide catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3gve, PDBe:3gve, PDBj:3gve
PDBsum3gve
PubMed
UniProtO34313|NTPES_BACSU Trifunctional nucleotide phosphoesterase protein YfkN (Gene Name=yfkN)

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