Structure of PDB 7c39 Chain A Binding Site BS01

Receptor Information

>7c39 Chain A (length=346) Species: 756982 (Orbilia oligospora ATCC 24927)

PVEFPKSLRASSHSSEGGTTKEEDIYGYELLYRSAFASYIAPTGAWNLVW
FQAADGSIKQARWYGEWVISTVLAPGKALQGTPLTALLWGPQDTVRLYYL
SPQFELQEWCWDTKNGADNKYDGALNAAKVKVAPYSKLGAVSFGGANLRV
YYQGTNNKLEEYTFGGGQGWKKGATLPGDPLPGTYISFVNRNKWDANPPS
IRGYFQTVTGSLAEQVWETGGWRIGQFVIPAAPFLTPISATVSPEKDFPK
IHVYWLSVESTIIESVNWHGWKAPKQIDNISVVKADISATSFTRDDGTVD
VRIYGTAQLNVLFERIFRYGVWEEKIHSISVGKEIPIEVVGVAAAL

Ligand information

• Ligand ID: MFU
• InChI: InChI=1S/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3/t3-,4+,5+,6-,7+/m0/s1
• InChIKey: OHWCAVRRXKJCRB-CXNFULCWSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC1C(C(C(C(O1)OC)O)O)O
  OpenEye OEToolkits 1.5.0: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)O)O)O
  ACDLabs 10.04: OC1C(O)C(O)C(OC1OC)C
  CACTVS 3.341: CO[CH]1O[CH](C)[CH](O)[CH](O)[CH]1O
  CACTVS 3.341: CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
• Formula: C7 H14 O5
• Name: methyl alpha-L-fucopyranoside;
  ALPHA-L-METHYL-FUCOSE;
  methyl 6-deoxy-alpha-L-galactopyranoside;
  methyl alpha-L-fucoside;
  methyl L-fucoside;
  methyl fucoside
• ChEMBL: CHEMBL1234282
• DrugBank: DB03879
• ZINC: ZINC000002509839
• PDB chain: 7c39 Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7c39 Structural insights into the fungi-nematodes interaction mediated by fucose-specific lectin AofleA from Arthrobotrys oligospora.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): R97 E109 A125 L149 F165 W171
• Binding residue (residue number reindexed from 1): R96 E108 A124 L148 F164 W170
• Annotation score: 1

External links

• PDB: RCSB:7c39, PDBe:7c39, PDBj:7c39
• PDBsum: 7c39
• PubMed: 32698064
• UniProt: G1XA82