Structure of PDB 8pe2 Chain A Binding Site BS01

Receptor Information

>8pe2 Chain A (length=443) Species: 746128 (Aspergillus fumigatus)

TLPVIEAKGNKFFYSNNGTEFFIRGVAYQQEYNSDYTDPLANVDNCKRDI
PYLKQLRTNVIRTYAVDPTKDHDECMKLLDDAGIYLITDLSAPSESINRA
DPAWNTDLYKRYTSVIDAFAKYSNVIGFFAGNEVANDNNNTNSIAYVKAA
VRDMKSYIKSKDYRSSLLVGYATDDDAHIRADLADYLVCGDKESSIDMFG
YNIYEWCGDSSFEKSGYKDRTEEFSKYPVPAFFSEYGCIDPKPRKFTDVA
ALYGPQMNDVWSGGIVYMYFQEANDYGLVSVSGDNVKTKEDFSYLSVQMQ
KVTATGVNSASYTASNTAVPTCPSVGAKWEASNKLPPSPNSELCDCMVET
LSCTVKDSVDEKEYGDLFDYLCAAGVCGGINSNSTSGDYGAYSVCSAKQK
LSFVMNQYYKKNNKAATACDFDGKAQTKKGADASGSCASLISQ

Ligand information

• Ligand ID: MAN
• 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+/m1/s1
• InChIKey: WQZGKKKJIJFFOK-PQMKYFCFSA-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-D-mannopyranose;
  alpha-D-mannose;
  D-mannose;
  mannose
• ChEMBL: CHEMBL365590
• ZINC: ZINC000003860903
• PDB chain: 8pe2 Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8pe2 Broad Protection against Invasive Fungal Disease from a Nanobody Targeting the Active Site of Fungal beta-1,3-Glucanosyltransferases.
• Resolution: 2.05 Å
• Binding residue (original residue number in PDB): Q81 S322
• Binding residue (residue number reindexed from 1): Q55 S296
• Annotation score: 4

External links

• PDB: RCSB:8pe2, PDBe:8pe2, PDBj:8pe2
• PDBsum: 8pe2
• PubMed: 38856634
• UniProt: P0C956|GEL4_ASPFU 1,3-beta-glucanosyltransferase gel4 (Gene Name=gel4)