Structure of PDB 6rgu Chain A Binding Site BS02

Receptor Information

>6rgu Chain A (length=345) Species: 291112 (Photorhabdus asymbiotica)

STIALSEIVSVVNTSDGRLEVFGVGTDKAVWHNRQMAPHTGSPWSGWSSL
KGQVTSKPVVYINTDGRLEVFARGTDNALWHIWQTATNAGWSNWQSLGGV
ITSNPAIYANTDGRLEVFARGADNALWHISQTTAHSGPWSSWASLNGVIT
SNPTVHINSDGRLEVFARGTDNALWHIWQTAPDSNLWSSWESLNGIITSD
PVVIDTADGRLEVFARGADNALWHIWQTISHSGPWSGWQSLNGVITSAPA
VAKNCDNRLEAFARGTDNALWHTWQTVSHSGPWSSWQSLNGVITSAPTAV
RDADGRLEVFARGTDNALWLTWQTASSWSPWISLGGVLIDASAIK

Ligand information

• Ligand ID: 3MG
• InChI: InChI=1S/C7H14O6/c1-12-6-4(9)3(2-8)13-7(11)5(6)10/h3-11H,2H2,1H3/t3-,4-,5-,6+,7-/m1/s1
• InChIKey: SCBBSJMAPKXHAH-BNWJMWRWSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: COC1C(C(OC(C1O)O)CO)O
  CACTVS 3.341: CO[CH]1[CH](O)[CH](O)O[CH](CO)[CH]1O
  ACDLabs 10.04: O(C1C(O)C(OC(O)C1O)CO)C
  OpenEye OEToolkits 1.5.0: CO[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)O)CO)O
  CACTVS 3.341: CO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
• Formula: C7 H14 O6
• Name: 3-O-methyl-beta-D-glucopyranose;
  3-O-methyl-beta-D-glucose;
  3-O-methyl-D-glucose;
  3-O-methyl-glucose
• ZINC: ZINC000003861773
• PDB chain: 6rgu Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6rgu Heptabladed beta-propeller lectins PLL2 and PHL from Photorhabdus spp. recognize O-methylated sugars and influence the host immune system.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): R91 E93 H105 W107 G161 W163
• Binding residue (residue number reindexed from 1): R67 E69 H81 W83 G137 W139
• Annotation score: 1
• Binding affinity: MOAD: Kd=14.1mM

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:6rgu, PDBe:6rgu, PDBj:6rgu
• PDBsum: 6rgu
• PubMed: 32559333
• UniProt: C7BLE4