Structure of PDB 5eks Chain A Binding Site BS02

Receptor Information

>5eks Chain A (length=355) Species: 470 (Acinetobacter baumannii)

HMQTLHVELGERRYPIFIGSQLDPKQLLEPYIHGQQVMIVSNVTVAPLYL
SHYQEALESLGKTVATCILPDGEKYKDIQHLNLIFDALLEAGFNRDCTVL
ALGGGVIGDMAGFASACFQRGVYFVQVPTTLLSQVDSSVGGKTGINHPLG
KNMLGAFQQPQVVLADMAQLNTLPERELSAGLAEVIKYALLGDEDFLVWL
EENMDGLVARDADLLAEAVYRSCAHKARIVANDEKERALLNLGHTFGHAI
ESYLGYGTWLHGEAVATGMVMAADLSQRLGWISNEDVARTKKIIQRANLP
ISCPQIPLDDFLGYMAHDKKVQLRLVLLKQLGQAVITKDFDVELMKQAIL
ANQHG

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 5eks Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5eks Structure of 3-dehydroquinate synthase from Acinetobacter baumannii in complex with NAD
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): E183 H246 H263
• Binding residue (residue number reindexed from 1): E184 H244 H261
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R119 K141 E183 K225 R239 N243 H246 H250 H263
• Catalytic site (residue number reindexed from 1): R120 K142 E184 K226 R237 N241 H244 H248 H261
• Enzyme Commision number: 4.2.3.4: 3-dehydroquinate synthase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0003856 3-dehydroquinate synthase activity
• GO:0016829 lyase activity
• GO:0016838 carbon-oxygen lyase activity, acting on phosphates
• GO:0046872 metal ion binding

Biological Process

• GO:0008652 amino acid biosynthetic process
• GO:0009073 aromatic amino acid family biosynthetic process
• GO:0009423 chorismate biosynthetic process

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:5eks, PDBe:5eks, PDBj:5eks
• PDBsum: 5eks
• UniProt: V5V8R5