Structure of PDB 1ynq Chain A Binding Site BS01

Receptor Information

>1ynq Chain A (length=288) Species: 272558 (Halalkalibacterium halodurans C-125)

HMKKRQLGTSDLHVSELGFGCMSLGTDETKARRIMDEVLELGINYLDTAD
LYNQGLNEQFVGKALKGRRQDIILATKVWWWDPSKAYIKEAVKDSLRRLQ
TDYIDLYQLHGGTIDDPIDETIEAFEELKQEGVIRYYGISSIRPNVIKEY
LKRSNIVSIMMQYSILDRRPEEWFPLIQEHGVSVVVRGPVARGLLSRRPL
PEGEGYLNYRYDELKLLRESLPTDRPLHELALQYCLAHDVVATVAAGASS
IDQVKANVQAVEATPLTAEERQHIQKLAKAAVYEQHRE

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: 1ynq Chain C Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1ynq High-resolution Crystal Structure of AKR11C1 from Bacillus halodurans: An NADPH-dependent 4-Hydroxy-2,3-trans-nonenal Reductase
• Resolution: 1.3 Å
• Binding residue (original residue number in PDB): N217 R219 E222 K288
• Binding residue (residue number reindexed from 1): N208 R210 E213 K279
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): D46 Y51 H119
• Catalytic site (residue number reindexed from 1): D47 Y52 H110

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:1ynq, PDBe:1ynq, PDBj:1ynq
• PDBsum: 1ynq
• PubMed: 16242712
• UniProt: Q9KE47