Structure of PDB 4d52 Chain B Binding Site BS04

Receptor Information

>4d52 Chain B (length=314)

STPGAQQVLFRTGIAAVNSTNHLRVYFQDVYGSIRESLYEGSWANGTEKN
VIGNAKLGSPVAATSKELKHIRVYTLTEGNTLQEFAYDSGTGWYNGGLGG
AKFQVAPYSCIAAVFLAGTDALQLRIYAQKPDNTIQEYMWNGDGWKEGTN
LGGALPGTGIGATSFRYTDYNGPSIRIWFQTDDLKLVQRAYDPHKGWYPD
LVTIFDRAPPRTAIAATSFGAGNSSIYMRIYFVNSDNTIWQVCWDHGKGY
HDKGTITPVIQGSEVAIISWGSFANNGPDLRLYFQNGTYISAVSEWVWNR
AHGSQLGRSALPPA

Ligand information

• Ligand ID: GXL
• 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+/m0/s1
• InChIKey: WQZGKKKJIJFFOK-SXUWKVJYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  CACTVS 3.341: OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
  OpenEye OEToolkits 1.5.0: C([C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: alpha-L-galactopyranose;
  alpha-L-galactose;
  L-galactose;
  galactose
• ZINC: ZINC000001532549
• PDB chain: 4d52 Chain B Residue 1322

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4d52 Structural Insights Into Aspergillus Fumigatus Lectin Specificity: Afl Binding Sites are Functionally Non-Equivalent.
• Resolution: 1.76 Å
• Binding residue (original residue number in PDB): R126 E138 T150 Y192
• Binding residue (residue number reindexed from 1): R125 E137 T149 Y191
• Annotation score: 4

Gene Ontology

Molecular Function

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

Biological Process

• GO:0008150 biological_process

External links

• PDB: RCSB:4d52, PDBe:4d52, PDBj:4d52
• PDBsum: 4d52
• PubMed: 25760594
• UniProt: Q4WW81|LECF_ASPFU Fucose-specific lectin (Gene Name=fleA)