Structure of PDB 4p66 Chain A Binding Site BS03

Receptor Information

>4p66 Chain A (length=159) Species: 562 (Escherichia coli)

MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHCWESI
GRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAAAGDVPEIMVIGGGRVY
EQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHS
YSFEILERR

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 4p66 Chain A Residue 203

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4p66 Probing the electrostatics of active site microenvironments along the catalytic cycle for Escherichia coli dihydrofolate reductase.
• Resolution: 1.84 Å
• Binding residue (original residue number in PDB): D116 H149
• Binding residue (residue number reindexed from 1): D116 H149
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): I5 M20 W22 D27 L28 F31 L54 I91 T113
• Catalytic site (residue number reindexed from 1): I5 M20 W22 D27 L28 F31 L54 I91 T113
• Enzyme Commision number: 1.5.1.3: dihydrofolate reductase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0004146 dihydrofolate reductase activity
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding
• GO:0050661 NADP binding

Biological Process

• GO:0006730 one-carbon metabolic process
• GO:0046452 dihydrofolate metabolic process
• GO:0046654 tetrahydrofolate biosynthetic process
• GO:0046655 folic acid metabolic process

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:4p66, PDBe:4p66, PDBj:4p66
• PDBsum: 4p66
• PubMed: 24977791
• UniProt: C3TR70