Structure of PDB 5a04 Chain D Binding Site BS02

Receptor Information

>5a04 Chain D (length=335) Species: 190650 (Caulobacter vibrioides CB15)

RKLGYAILGLGYYATRIIMPRFAECEHSRLAALVSGTPEKLKTYGEQYGI
PETHRYSYETFDRIIDNPDVDIVYVITPNSLHRPFTERAARAGKHVMCEK
PMANTVADCEAMIAACKKAGRKLMIGYRSRFQAHNIEAIKLVRDGALGPV
RTVVTDHGFTIGDPKQWRLNRALAGGGSLMDIGIYSLNAARYLTGEEPVA
VNAVESTDRSDPRFGEVEDIINFQLLFPSGATANCVSAYSVNCNRYRVSG
PKGWVEIDPATSYQGQAMRAQLGGPPAPREPAPQPKNQFSAQLDHLSECI
LTGREPIVGGDDGLKDLRVIEAIYRAAREGRTVKL

Ligand information

• Ligand ID: BGC
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
• InChIKey: WQZGKKKJIJFFOK-VFUOTHLCSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: C(C1C(C(C(C(O1)O)O)O)O)O
  CACTVS 3.370: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
  CACTVS 3.370: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.7.6: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
  ACDLabs 12.01: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: beta-D-glucopyranose;
  beta-D-glucose;
  D-glucose;
  glucose
• ChEMBL: CHEMBL1614854
• DrugBank: DB02379
• ZINC: ZINC000003833800
• PDB chain: 5a04 Chain D Residue 1341

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5a04 Structure and Function of Caulobacter Crescentus Aldose-Aldose Oxidoreductase.
• Resolution: 1.698 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:5a04, PDBe:5a04, PDBj:5a04
• PDBsum: 5a04
• PubMed: 26438878
• UniProt: Q9A8X3