Structure of PDB 6a3j Chain A Binding Site BS01

Receptor Information

>6a3j Chain A (length=373) Species: 930171 (Pseudarthrobacter phenanthrenivorans Sphe3)

MQNLNVGLIGGGFMGKAHSLAYAAMPMFFWPAPALPVRKVIAEANPELAA
EAARRFGFENSTSDWRSIIDDPDIHVVDIATPNHLHAEIAIAAAEAGKHI
ICEKPLARTGEESKAMYDAVKDKNIVHMVAFNYRRTPAVALAKKYIEEGA
IGRILSFRGTYLQDWSADPNSPLSWRFQKSIAGSGALGDIATHVIDMARY
LVGEFSAVNAVLSTWIPERPLGPKGPVDVDDEVMTMIRFANGAVGSVEAT
RNAHGRNNYITFEIHGTEGSIVFNYERRDELQVAFASDQADRRGFRTVYT
GPAHPYGEGLWPIPALGIGYGETKIIEAHDFFKAIAEGGSVSPSFADGYQ
VALIDDAIVESAAKESWVDVPQI

Ligand information

• Ligand ID: SOE
• InChI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1
• InChIKey: LKDRXBCSQODPBY-BGPJRJDNSA-N
• SMILES:
  CACTVS 3.370: OC[C]1(O)OC[CH](O)[CH](O)[CH]1O
  ACDLabs 12.01: OC1C(O)(OCC(O)C1O)CO
  CACTVS 3.370: OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O
  OpenEye OEToolkits 1.7.0: C1C(C(C(C(O1)(CO)O)O)O)O
  OpenEye OEToolkits 1.7.0: C1[C@@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O
• Formula: C6 H12 O6
• Name: alpha-L-sorbopyranose;
  alpha-L-sorbose;
  L-sorbose;
  sorbose;
  L-sorbose in pyranose form
• ZINC: ZINC000003861737
• PDB chain: 6a3j Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6a3j Identification, functional characterization, and crystal structure determination of bacterial levoglucosan dehydrogenase.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): K104 Y133 Y161 R176 D189
• Binding residue (residue number reindexed from 1): K104 Y133 Y161 R176 D189
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.1.1.425: levoglucosan dehydrogenase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:6a3j, PDBe:6a3j, PDBj:6a3j
• PDBsum: 6a3j
• PubMed: 30224354
• UniProt: F0M433|LGDH_PSEPM Levoglucosan dehydrogenase (Gene Name=lgdh)