Structure of PDB 1ynq Chain B Binding Site BS01

Receptor Information

>1ynq Chain B (length=298) Species: 272558 (Halalkalibacterium halodurans C-125)

HMKKRQLGTSDLHVSELGFGCMSLGTDETKARRIMDEVLELGINYLDTAD
LYNQGLNEQFVGKALKGRRQDIILATKVGNRFEQGKEGWWWDPSKAYIKE
AVKDSLRRLQTDYIDLYQLHGGTIDDPIDETIEAFEELKQEGVIRYYGIS
SIRPNVIKEYLKRSNIVSIMMQYSILDRRPEEWFPLIQEHGVSVVVRGPV
ARGLLSRRPLPEGEGYLNYRYDELKLLRESLPTDRPLHELALQYCLAHDV
VATVAAGASSIDQVKANVQAVEATPLTAEERQHIQKLAKAAVYEQHRE

Ligand information

• Ligand ID: FRU
• InChI: InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1
• InChIKey: RFSUNEUAIZKAJO-ARQDHWQXSA-N
• SMILES:
  ACDLabs 10.04: OC1C(O)C(OC1(O)CO)CO
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O
  CACTVS 3.341: OC[CH]1O[C](O)(CO)[CH](O)[CH]1O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(O1)(CO)O)O)O)O
  CACTVS 3.341: OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
• Formula: C6 H12 O6
• Name: beta-D-fructofuranose;
  beta-D-fructose;
  D-fructose;
  fructose
• ChEMBL: CHEMBL604608
• ZINC: ZINC000001529270
• PDB chain: 1ynq Chain C Residue 2

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): K3 N43 D70
• Binding residue (residue number reindexed from 1): K4 N44 D71
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): D46 Y51 K85 H119
• Catalytic site (residue number reindexed from 1): D47 Y52 K86 H120

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