Structure of PDB 4agi Chain A Binding Site BS04

Receptor Information

>4agi Chain A (length=314)

STPGAQQVLFRTGIAAVNSTNHLRVYFQDVYGSIRESLYEGSWANGTEKN
VIGNAKLGSPVAATSKELKHIRVYTLTEGNTLQEFAYDSGTGWYNGGLGG
AKFQVAPYSCIAAVFLAGTDALQLRIYAQKPDNTIQEYMWNGDGWKEGTN
LGGALPGTGIGATSFRYTDYNGPSIRIWFQTDDLKLVQRAYDPHKGWYPD
LVTIFDRAPPRTAIAATSFGAGNSSIYMRIYFVNSDNTIWQVCWDHGKGY
HDKGTITPVIQGSEVAIISWGSFANNGPDLRLYFQNGTYISAVSEWVWNR
AHGSQLGRSALPPA

Ligand information

• Ligand ID: SFU
• InChI: InChI=1S/C7H14O4Se/c1-3-4(8)5(9)6(10)7(11-3)12-2/h3-10H,1-2H3/t3-,4+,5+,6-,7-/m0/s1
• InChIKey: VHTNTJQSKJZERS-XUVCUMPTSA-N
• SMILES:
  CACTVS 3.352: C[Se][C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
  OpenEye OEToolkits 1.6.1: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)[Se]C)O)O)O
  CACTVS 3.352: C[Se][CH]1O[CH](C)[CH](O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.6.1: CC1C(C(C(C(O1)[Se]C)O)O)O
  ACDLabs 10.04: OC1C(O)C(O)C(OC1[Se]C)C
• Formula: C7 H14 O4 Se
• Name: methyl 1-seleno-alpha-L-fucopyranoside;
  METHYL 6-DEOXY-1-SELENO-ALPHA-L-GALACTOPYRANOSIDE;
  methyl 1-seleno-alpha-L-fucoside;
  methyl 1-seleno-L-fucoside;
  methyl 1-seleno-fucoside
• PDB chain: 4agi Chain A Residue 940

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4agi A Soluble Fucose-Specific Lectin from Aspergillus Fumigatus Conidia - Structure, Specificity and Possible Role in Fungal Pathogenicity.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): R177 Q189 M229 W245
• Binding residue (residue number reindexed from 1): R176 Q188 M228 W244
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding
• GO:0046872 metal ion binding

Biological Process

• GO:0008150 biological_process

External links

• PDB: RCSB:4agi, PDBe:4agi, PDBj:4agi
• PDBsum: 4agi
• PubMed: 24340081
• UniProt: Q4WW81|LECF_ASPFU Fucose-specific lectin (Gene Name=fleA)