Structure of PDB 3gve Chain A Binding Site BS01

Receptor Information

>3gve Chain A (length=334) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168)

PQVHLSILATTDIHANMMDYDYYSDKETADFGLARTAQLIQKHREQNPNT
LLVDNGDLIQGNPLGEYAVKYQKDDIISGTKTHPIISVMNALKYDAGTLG
NHEFNYGLDFLDGTIKGADFPIVNANVKTTSGENRYTPYVINEKTLIDEN
GNEQKVKVGYIGFVPPQIMTWDKKNLEGQVQVQDIVESANETIPKMKAEG
ADVIIALAHTGIEKQAQSSGAENAVFDLATKTKGIDAIISGHQHGLFPSA
EYAGVAQFNVEKGTINGIPVVMPSSWGKYLGVIDLKLEKADGSWKVADSK
GSIESIAGNVTSRNETVTNTIQQTHQNTLEYVRK

Ligand information

• Ligand ID: MN
• InChI: InChI=1S/Mn/q+2
• InChIKey: WAEMQWOKJMHJLA-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mn+2]
  CACTVS 3.341: [Mn++]
• Formula: Mn
• Name: MANGANESE (II) ION
• DrugBank: DB06757
• PDB chain: 3gve Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3gve Crystal Structure of Calcineurin-like Phosphoesterase from Bacillus subtilis
• Resolution: 1.25 Å
• Binding residue (original residue number in PDB): D16 H18 D61 H248
• Binding residue (residue number reindexed from 1): D12 H14 D57 H244
• Annotation score: 1

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

External links

• PDB: RCSB:3gve, PDBe:3gve, PDBj:3gve
• PDBsum: 3gve
• UniProt: O34313|NTPES_BACSU Trifunctional nucleotide phosphoesterase protein YfkN (Gene Name=yfkN)