Structure of PDB 6bi4 Chain D Binding Site BS01

Receptor Information

>6bi4 Chain D (length=310) Species: 198094 (Bacillus anthracis str. Ames)

AMNILVTGGAGFIGSNFVHYMLQSYETYKIINFDALTYSGNLNNVKSIQD
HPNYYFVKGEIQNGELLEHVIKERDVQVIVNFAAESIPFYDTNVIGTVTL
LELVKKYPHIKLVQVSTDEVYGSLGKTGRFTEETPLAPNSPYSSSKASAD
MIALAYYKTYQLPVIVTRCSNNYGPYQYPEKLIPLMVTNALEGKKLPLYG
DGLNVRDWLHVTDHCSAIDVVLHKGRVGEVYNIGGNNEKTNVEVVEQIIT
LLGKTKKDIEYVTGHDRRYAINAEKMKNEFDWEPKYTFEQGLQETVQWYE
KNEEWWKPLK

Ligand information

• Ligand ID: FRU
• InChI: InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1
• InChIKey: RFSUNEUAIZKAJO-ARQDHWQXSA-N
• SMILES:
  ACDLabs 10.04: OC1C(O)C(OC1(O)CO)CO
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O
  CACTVS 3.341: OC[CH]1O[C](O)(CO)[CH](O)[CH]1O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(O1)(CO)O)O)O)O
  CACTVS 3.341: OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
• Formula: C6 H12 O6
• Name: beta-D-fructofuranose;
  beta-D-fructose;
  D-fructose;
  fructose
• ChEMBL: CHEMBL604608
• ZINC: ZINC000001529270
• PDB chain: 6bi4 Chain F Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6bi4 Structure of the Bacillus anthracis dTDP-l-rhamnose biosynthetic pathway enzyme: dTDP-alpha-d-glucose 4,6-dehydratase, RfbB.
• Resolution: 2.91 Å
• Binding residue (original residue number in PDB): Q61 N62 E64
• Binding residue (residue number reindexed from 1): Q62 N63 E65
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): T125 D126 E127 Y150 K154
• Catalytic site (residue number reindexed from 1): T117 D118 E119 Y142 K146
• Enzyme Commision number: 4.2.1.46: dTDP-glucose 4,6-dehydratase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0008460 dTDP-glucose 4,6-dehydratase activity
• GO:0016829 lyase activity

Biological Process

• GO:0009225 nucleotide-sugar metabolic process

External links

• PDB: RCSB:6bi4, PDBe:6bi4, PDBj:6bi4
• PDBsum: 6bi4
• PubMed: 29331609
• UniProt: A0A6L7HMN5