Structure of PDB 6pej Chain B Binding Site BS01

Receptor Information

>6pej Chain B (length=257) Species: 266834 (Sinorhizobium meliloti 1021)

MKRLEGKSALITGSARGIGRAFAEAYVREGATVAIADIDIERARQAAAEI
GPAAYAVQMDVTRQDSIDAAIAATVEHAGGLDILVNNAALFDLAPIVEIT
RESYEKLFAINVAGTLFTLQAAARQMIAQGRGGKIINMASQAGRRGEALV
AIYCATKAAVISLTQSAGLDLIKHRINVNAIAPGVVDGEHWDGVDALFAR
YENRPRGEKKRLVGEAVPFGRMGTAEDLTGMAIFLASAESDYIVSQTYNV
DGGNWMS

Ligand information

• Ligand ID: SOR
• InChI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
• InChIKey: FBPFZTCFMRRESA-JGWLITMVSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
  CACTVS 3.341: OC[CH](O)[CH](O)[CH](O)[CH](O)CO
  ACDLabs 10.04: OC(C(O)CO)C(O)C(O)CO
  CACTVS 3.341: OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
  OpenEye OEToolkits 1.5.0: C(C(C(C(C(CO)O)O)O)O)O
• Formula: C6 H14 O6
• Name: sorbitol;
  D-sorbitol;
  D-glucitol
• ChEMBL: CHEMBL1682
• DrugBank: DB01638
• ZINC: ZINC000018279893
• PDB chain: 6pej Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6pej Characterization of the sorbitol dehydrogenase SmoS from Sinorhizobium meliloti 1021
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): Q141 E147 W191 F198
• Binding residue (residue number reindexed from 1): Q141 E147 W191 F198
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): G17 S140 Y153
• Catalytic site (residue number reindexed from 1): G17 S140 Y153
• Enzyme Commision number: 1.1.1.14: L-iditol 2-dehydrogenase.

Gene Ontology

Molecular Function

• GO:0003939 L-iditol 2-dehydrogenase (NAD+) activity
• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:6pej, PDBe:6pej, PDBj:6pej
• PDBsum: 6pej
• UniProt: Q92N06