Structure of PDB 6rfz Chain A Binding Site BS02

Receptor Information

>6rfz Chain A (length=340) Species: 243265 (Photorhabdus laumondii subsp. laumondii TTO1)

IALSEIVSVVNTSDGRIEVFGVGTDNAVWHNRQTAPHSGSSWTGWISLNG
KVTSKPVVYINTDGRLEVFARGTDNALWHIWQTATNAGWSNWQSLGGTIT
SNPAVYVNTDGRIDVFARGTDNALWHISQTAAHSGPWSSWQSLNGVITSN
PAVHINSDGRLEVFARGTDNALWHIWQTAPDSNQWSGWDSLGGVITSDPV
VIGTADGRLEVFARGSNNALYHIWQTVPHGGPWSNWASLNGVITSAPAVV
KNSDGRLEVFARGTNNALYHIWQTVSHSGPWSNWATLNGTITSAPTAVED
ADGRLEVFARGTDNALWNIWQAWSAWVSLKGSLIDASAIK

Ligand information

• Ligand ID: BGC
• 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-VFUOTHLCSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: C(C1C(C(C(C(O1)O)O)O)O)O
  CACTVS 3.370: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
  CACTVS 3.370: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.7.6: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
  ACDLabs 12.01: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: beta-D-glucopyranose;
  beta-D-glucose;
  D-glucose;
  glucose
• ChEMBL: CHEMBL1614854
• DrugBank: DB02379
• ZINC: ZINC000003833800
• PDB chain: 6rfz Chain A Residue 406

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6rfz Heptabladed beta-propeller lectins PLL2 and PHL from Photorhabdus spp. recognize O-methylated sugars and influence the host immune system.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): R188 E190 H202 W204 W261
• Binding residue (residue number reindexed from 1): R160 E162 H174 W176 W233
• Annotation score: 4
• Binding affinity: MOAD: Kd=3.56mM

External links

• PDB: RCSB:6rfz, PDBe:6rfz, PDBj:6rfz
• PDBsum: 6rfz
• PubMed: 32559333
• UniProt: Q7N8I8