Structure of PDB 8pe1 Chain B Binding Site BS05

Receptor Information

>8pe1 Chain B (length=451) Species: 330879 (Aspergillus fumigatus Af293)

ATLPVIEAKGNKFFYSNNGTEFFIRGVAYQQEYQASDYTDPLANVDNCKR
DIPYLKQLRTNVIRTYAVDPTKDHDECMKLLDDAGIYLITDLSAPSESIN
RADPAWNTDLYKRYTSVIDAFAKYSNVIGFFAGNEVANDNNNTNSIAYVK
AAVRDMKSYIKSKDYRSSLLVGYATDDDAHIRADLADYLVCGDKESSIDM
FGYNIYEWCGDSSFEKSGYKDRTEEFSKYPVPAFFSEYGCIDPKPRKFTD
VAALYGPQMNDVWSGGIVYMYFQEANDYGLVSVSGDNVKTKEDFSYLSVQ
MQKVTATGVNSASYTASNTAVPTCPSVGAKWEASNKLPPSPNSELCDCMV
ETLSCTVKDSVDEKEYGDLFDYLCAAGVCGGINSNSTSGDYGAYSVCSAK
QKLSFVMNQYYKKNNKAATACDFDGKAQTKKGADASGSCASLISQAGTAG
T

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: 8pe1 Chain B Residue 510

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8pe1 Broad Protection against Invasive Fungal Disease from a Nanobody Targeting the Active Site of Fungal beta-1,3-Glucanosyltransferases.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): V333 N334 S337
• Binding residue (residue number reindexed from 1): V309 N310 S313
• Annotation score: 4

External links

• PDB: RCSB:8pe1, PDBe:8pe1, PDBj:8pe1
• PDBsum: 8pe1
• PubMed: 38856634
• UniProt: P0C956|GEL4_ASPFU 1,3-beta-glucanosyltransferase gel4 (Gene Name=gel4)