Structure of PDB 8jlf Chain B Binding Site BS01

Receptor Information

>8jlf Chain B (length=420) Species: 1491 (Clostridium botulinum)

TSILSIVYKKDDLIDLSRYGAKINIGDRVYYDSIDKNQIKLINLESSTIE
VILKNAIVYNSMYENFSTSFWIKIPKYFSKINLNNEYTIINCIENNSGWK
VSLNYGEIIWTLQDNKQNIQRVVFKYSQMVNISDYINRWIFVTITNNRLT
KSKIYINGRLIDQKPISNLGNIHASNKIMFKLDGCRDPRRYIMIKYFNLF
DKELNEKEIKDLYDSQSNSGILKDFWGNYLQYDKPYYMLNLFDPNKYVDV
NNIGIRGYMYLKGPRGSVVTTNIYLNSTLYEGTKFIIKKYASGNEDNIVR
NNDRVYINVVVKNKEYRLATNASQAGVEKILSALEIPDVGNLSQVVVMKS
KDDQGIRNKCKMNLQDNNGNDIGFIGFHLYDNIAKLVASNWYNRQVGKAS
RTFGCSWEFIPVDDGWGESS

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: 8jlf Chain E Residue 3

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8jlf Structural basis for antiepileptic drugs and botulinum neurotoxin recognition of SV2A
• Resolution: 3.01 Å
• Binding residue (original residue number in PDB): G1292 S1294
• Binding residue (residue number reindexed from 1): G417 S419
• Annotation score: 4

Gene Ontology

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:8jlf, PDBe:8jlf, PDBj:8jlf
• PDBsum: 8jlf
• PubMed: 38637505
• UniProt: Q45894|BXA2_CLOBJ Botulinum neurotoxin type A2 (Gene Name=botA)