Structure of PDB 3ej0 Chain A Binding Site BS01

Receptor Information

>3ej0 Chain A (length=173) Species: 320372 (Burkholderia pseudomallei 1710b)

FSNVPAGKDLPQDFNVIIEIPAQSEPVKYEADKALGLLVVDRFIGTGMRY
PVNYGFIPQTLSGDGDPVDVLVITPFPLLAGSVVRARALGMLKMTDESGV
DAKLVAVPHDKVCPMTANLKSIDDVPAYLKDQIKHFFEQYKALEKGKWVK
VEGWDGIDAAHKEITDGVANFKK

Ligand information

• Ligand ID: 11X
• InChI: InChI=1S/C12H12N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h1-9,14H,10H2
• InChIKey: BJXLHKJBRORJJJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: C(Nc1ccccc1)c2cccnc2
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)NCc2cccnc2
  ACDLabs 10.04: n1cccc(c1)CNc2ccccc2
• Formula: C12 H12 N2
• Name: N-(pyridin-3-ylmethyl)aniline;
  PHENYL-PYRIDIN-3-YLMETHYL-AMINE
• ChEMBL: CHEMBL264669
• DrugBank: DB06851
• ZINC: ZINC000000798246
• PDB chain: 3ej0 Chain A Residue 176

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ej0 The role of medical structural genomics in discovering new drugs for infectious diseases.
• Resolution: 1.96 Å
• Binding residue (original residue number in PDB): P53 V54 T76 P77 L131
• Binding residue (residue number reindexed from 1): P51 V52 T74 P75 L129
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.6.1.1: inorganic diphosphatase.

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0004427 inorganic diphosphate phosphatase activity
• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006796 phosphate-containing compound metabolic process

Cellular Component

• GO:0005737 cytoplasm
• GO:0005829 cytosol

External links

• PDB: RCSB:3ej0, PDBe:3ej0, PDBj:3ej0
• PDBsum: 3ej0
• PubMed: 19855826
• UniProt: Q3JUV5