Structure of PDB 4c1y Chain B Binding Site BS01

Receptor Information

>4c1y Chain B (length=314) Species: 746128 (Aspergillus fumigatus)

STPGAQQVLFRTGIAAVNSTNHLRVYFQDVYGSIRESLYEGSWANGTEKN
VIGNAKLGSPVAATSKELKHIRVYTLTEGNTLQEFAYDSGTGWYNGGLGG
AKFQVAPYSCIAAVFLAGTDALQLRIYAQKPDNTIQEYMWNGDGWKEGTN
LGGALPGTGIGATSFRYTDYNGPSIRIWFQTDDLKLVQRAYDPHKGWYPD
LVTIFDRAPPRTAIAATSFGAGNSSIYMRIYFVNSDNTIWQVCWDHGKGY
HDKGTITPVIQGSEVAIISWGSFANNGPDLRLYFQNGTYISAVSEWVWNR
AHGSQLGRSALPPA

Ligand information

• Ligand ID: MFB
• 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-XUVCUMPTSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC)O)O)O
  OpenEye OEToolkits 1.5.0: CC1C(C(C(C(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 beta-L-fucopyranoside;
  BETA-L-METHYL-FUCOSE;
  methyl 6-deoxy-beta-L-galactopyranoside;
  methyl beta-L-fucoside;
  methyl L-fucoside;
  methyl fucoside
• ChEMBL: CHEMBL1234283
• DrugBank: DB03194
• ZINC: ZINC000004283898
• PDB chain: 4c1y Chain B Residue 910

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4c1y Structural Insights Into Aspergillus Fumigatus Lectin Specificity: Afl Binding Sites are Functionally Non-Equivalent.
• Resolution: 2.23 Å
• Binding residue (original residue number in PDB): R25 E37 Y88 W94
• Binding residue (residue number reindexed from 1): R24 E36 Y87 W93
• 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:4c1y, PDBe:4c1y, PDBj:4c1y
• PDBsum: 4c1y
• PubMed: 25760594
• UniProt: Q4WW81|LECF_ASPFU Fucose-specific lectin (Gene Name=fleA)