Structure of PDB 5a06 Chain E Binding Site BS03

Receptor Information

>5a06 Chain E (length=335) Species: 190650 (Caulobacter vibrioides CB15)

RKLGYAILGLGYYATRIIMPRFAECEHSRLAALVSGTPEKLKTYGEQYGI
PETHRYSYETFDRIIDNPDVDIVYVITPNSLHRPFTERAARAGKHVMCEK
PMANTVADCEAMIAACKKAGRKLMIGYRSRFQAHNIEAIKLVRDGALGPV
RTVVTDHGFTIGDPKQWRLNRALAGGGSLMDIGIYSLNAARYLTGEEPVA
VNAVESTDRSDPRFGEVEDIINFQLLFPSGATANCVSAYSVNCNRYRVSG
PKGWVEIDPATSYQGQAMRAQLGGPPAPREPAPQPKNQFSAQLDHLSECI
LTGREPIVGGDDGLKDLRVIEAIYRAAREGRTVKL

Ligand information

• Ligand ID: SOR
• InChI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
• InChIKey: FBPFZTCFMRRESA-JGWLITMVSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
  CACTVS 3.341: OC[CH](O)[CH](O)[CH](O)[CH](O)CO
  ACDLabs 10.04: OC(C(O)CO)C(O)C(O)CO
  CACTVS 3.341: OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
  OpenEye OEToolkits 1.5.0: C(C(C(C(C(CO)O)O)O)O)O
• Formula: C6 H14 O6
• Name: sorbitol;
  D-sorbitol;
  D-glucitol
• ChEMBL: CHEMBL1682
• DrugBank: DB01638
• ZINC: ZINC000018279893
• PDB chain: 5a06 Chain E Residue 1342

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5a06 Structure and Function of Caulobacter Crescentus Aldose-Aldose Oxidoreductase.
• Resolution: 1.841 Å
• Binding residue (original residue number in PDB): K104 F163 R172 D185 Y189
• Binding residue (residue number reindexed from 1): K100 F159 R168 D181 Y185
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): K104 Y189
• Catalytic site (residue number reindexed from 1): K100 Y185
• Enzyme Commision number: 1.1.99.-

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding

External links

• PDB: RCSB:5a06, PDBe:5a06, PDBj:5a06
• PDBsum: 5a06
• PubMed: 26438878
• UniProt: Q9A8X3