Structure of PDB 3ai3 Chain G Binding Site BS02

Receptor Information

>3ai3 Chain G (length=263) Species: 38308 (Gluconobacter frateurii)

MDMGISGKVAVITGSSSGIGLAIAEGFAKEGAHIVLVARQVDRLHEAARS
LKEKFGVRVLEVAVDVATPEGVDAVVESVRSSFGGADILVNNAGTGSNET
IMEAADEKWQFYWELLVMAAVRLARGLVPGMRARGGGAIIHNASICAVQP
LWYEPIYNVTKAALMMFSKTLATEVIKDNIRVNCINPGLILTPDWIKTAK
ELTKDNGGDWKGYLQSVADEHAPIKRFASPEELANFFVFLCSERATYSVG
SAYFVDGGMLKTL

Ligand information

• Ligand ID: SOL
• InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1
• InChIKey: BJHIKXHVCXFQLS-OTWZMJIISA-N
• SMILES:
  CACTVS 3.370: OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO
  ACDLabs 12.01: O=C(C(O)C(O)C(O)CO)CO
  OpenEye OEToolkits 1.7.0: C(C(C(C(C(=O)CO)O)O)O)O
  OpenEye OEToolkits 1.7.0: C([C@@H]([C@H]([C@@H](C(=O)CO)O)O)O)O
  CACTVS 3.370: OC[CH](O)[CH](O)[CH](O)C(=O)CO
• Formula: C6 H12 O6
• Name: L-sorbose
• ChEMBL: CHEMBL1615232
• ZINC: ZINC000090225648
• PDB chain: 3ai3 Chain G Residue 0

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ai3 The Crystal Structure of l-Sorbose Reductase from Gluconobacter frateurii Complexed with NADPH and l-Sorbose
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): G96 S144 E154 Y157 W195
• Binding residue (residue number reindexed from 1): G96 S144 E154 Y157 W195
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): S144 Y157
• Catalytic site (residue number reindexed from 1): S144 Y157
• Enzyme Commision number: 1.1.1.289: sorbose reductase.

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:3ai3, PDBe:3ai3, PDBj:3ai3
• PDBsum: 3ai3
• PubMed: 21277857
• UniProt: A4PB64