Structure of PDB 8pms Chain D Binding Site BS01

Receptor Information

>8pms Chain D (length=189) Species: 330879 (Aspergillus fumigatus Af293)

SLFPARCWPDPCAGITFQNDTYVCGDPRLGPVVLPQKFPLNNELRTYARF
GALCPAEFLDKWATDVAPNGTYIYPPANGFALDTEEQPILGNATLPVGMK
LDRFGSEYGTFLAPLGAPYIERSLPPSNLNTFDGMYPYNYHVYQVTKEFV
VGLGPIAPWFEQPGMGTQFVTYTNVLGLIDDGYLRREDP

Ligand information

• Ligand ID: FUC
• InChI: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1
• InChIKey: SHZGCJCMOBCMKK-SXUWKVJYSA-N
• SMILES:
  CACTVS 3.341: C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)C
  OpenEye OEToolkits 1.5.0: CC1C(C(C(C(O1)O)O)O)O
  OpenEye OEToolkits 1.5.0: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O
  CACTVS 3.341: C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
• Formula: C6 H12 O5
• Name: alpha-L-fucopyranose;
  alpha-L-fucose;
  6-deoxy-alpha-L-galactopyranose;
  L-fucose;
  fucose
• ChEMBL: CHEMBL1232862
• DrugBank: DB04473
• ZINC: ZINC000001532814
• PDB chain: 8pms Chain F Residue 5

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8pms Novel Calcium-Binding Motif Stabilizes and Increases the Activity of Aspergillus fumigatus Ecto-NADase.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): N200 G203 D206
• Binding residue (residue number reindexed from 1): N174 G177 D180
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.2.2.-
  3.2.2.5: NAD(+) glycohydrolase.

Gene Ontology

Molecular Function

• GO:0050135 NADP+ nucleosidase activity

External links

• PDB: RCSB:8pms, PDBe:8pms, PDBj:8pms
• PDBsum: 8pms
• PubMed: 37934975
• UniProt: Q4WL81|NADA_ASPFU Conidial surface nicotinamide adenine dinucleotide glycohydrolase nadA (Gene Name=nadA)