Structure of PDB 3a9h Chain A Binding Site BS01

Receptor Information

>3a9h Chain A (length=338) Species: 13773 (Pyrobaculum aerophilum)

EWKFKISEVASDLEVPWSIAPLGGGRYLVTERPGRLVLISPSGKKLVASF
DVANVGEAGLLGLALHPEFPKKSWVYLYASYFAEGGHIRNRVIRGRLDGS
TFKLKEVKTLIDGIPGAYIHNGGRIRFGPDGMLYITTGDAADPRLAQDLS
SLAGKILRVDEEGRPPADNPFPNSPIWSYGHRNPQGIDWHRASGVMVATE
HGPVGHDEVNIILKGGNYGWPLATGKAGRGEFVDPVIDTGSETWAPSGAS
FVHGDMFPGLRGWLLIACLRGSMLAAVNFGDNMEVRKISTFFKNVFGRLR
DVVIDDDGGILISTSNRDGRGSLRAGDDKILKIVSEQH

Ligand information

• Ligand ID: GLC
• 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-DVKNGEFBSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)O)O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  CACTVS 3.341: OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: alpha-D-glucopyranose;
  alpha-D-glucose;
  D-glucose;
  glucose
• ChEMBL: CHEMBL423707
• ZINC: ZINC000003861213
• PDB chain: 3a9h Chain C Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3a9h Catalytic properties and crystal structure of quinoprotein aldose sugar dehydrogenase from hyperthermophilic archaeon Pyrobaculum aerophilum
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): G260 R261 F264 V265 D266
• Binding residue (residue number reindexed from 1): G228 R229 F232 V233 D234
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): H152 D171 R214 T256 K258 G260
• Catalytic site (residue number reindexed from 1): H120 D139 R182 T224 K226 G228
• Enzyme Commision number: 1.1.5.2: quinoprotein glucose dehydrogenase (PQQ, quinone).

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:3a9h, PDBe:3a9h, PDBj:3a9h
• PDBsum: 3a9h
• PubMed: 20692227
• UniProt: Q8ZUN8