Structure of PDB 3fl8 Chain E Binding Site BS01

Receptor Information

>3fl8 Chain E (length=166) Species: 1392 (Bacillus anthracis)

MIVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEA
IGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGGAQ
IYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNP
YTYYYHVYEKQQLVPR

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: 3fl8 Chain E Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3fl8 Crystal structure of Bacillus anthracis dihydrofolate reductase with the dihydrophthalazine-based trimethoprim derivative RAB1 provides a structural explanation of potency and selectivity.
• Resolution: 2.2881 Å
• Binding residue (original residue number in PDB): Y108 D110
• Binding residue (residue number reindexed from 1): Y108 D110
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): M6 L21 W23 E28 L29 V32 L55 I93 T115
• Catalytic site (residue number reindexed from 1): M6 L21 W23 E28 L29 V32 L55 I93 T115
• 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:3fl8, PDBe:3fl8, PDBj:3fl8
• PDBsum: 3fl8
• PubMed: 19364848
• UniProt: Q81R22