Structure of PDB 1wxi Chain A Binding Site BS01

Receptor Information

>1wxi Chain A (length=261) Species: 562 (Escherichia coli)

TLQQQIIKALGAKPQINAEEEIRRSVDFLKSYLQTYPFIKSLVLGISGGQ
DSTLAGKLCQMAINELRLETGNESLQFIAVRLPYGVQADEQDCQDAIAFI
QPDRVLTVNIKGAVLASEQALREAGIELSDFVRGNEKARERMKAQYSIAG
MTSGVVVGTDHAAEAITGFFTKYGDGGTDINPLYRLNKRQGKQLLAALAC
PEHLYKKADEVALGVTYDNIDDYLEGKNVPQQVARTIENWYLKTEHKRRP
PITVFDDFWKK

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: 1wxi Chain A Residue 600

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1wxi Structures of Escherichia coli NAD Synthetase with Substrates and Products Reveal Mechanistic Rearrangements
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): D52 E165
• Binding residue (residue number reindexed from 1): D51 E164
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D52 E165
• Catalytic site (residue number reindexed from 1): D51 E164
• Enzyme Commision number: 6.3.1.5: NAD(+) synthase.

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0003952 NAD+ synthase (glutamine-hydrolyzing) activity
• GO:0004359 glutaminase activity
• GO:0005515 protein binding
• GO:0005524 ATP binding
• GO:0008795 NAD+ synthase activity
• GO:0016874 ligase activity
• GO:0042803 protein homodimerization activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006974 DNA damage response
• GO:0009435 NAD biosynthetic process
• GO:0034355 NAD salvage
• GO:0034628 'de novo' NAD biosynthetic process from aspartate

Cellular Component

• GO:0005737 cytoplasm
• GO:0005829 cytosol

External links

• PDB: RCSB:1wxi, PDBe:1wxi, PDBj:1wxi
• PDBsum: 1wxi
• PubMed: 15699042
• UniProt: P18843|NADE_ECOLI NH(3)-dependent NAD(+) synthetase (Gene Name=nadE)