Structure of PDB 6thy Chain AAA Binding Site BS01

Receptor Information

>6thy Chain AAA (length=409) Species: 1491 (Clostridium botulinum)

NTSILSIVYKKDDLIDLSRYGAKINIGDRVYYDSIDKNQIKLINLESSTI
EVILKNAIVYNSMYENFSTSFWIKIPKYFSKINLNNEYTIINCIENNSGW
KVSLNYGEIIWTLQDNKQNIQRVVFKYSQMVNISDYINRWMFVTITNNRL
TKSKIYINGRLIDQKPISNLGNIHASNKIMFKLDGCRDPRRYIMIKYFNL
FDKELNEKEIKDLYDSQSNPGILKDFWGNYLQYDKPYYMLNLFDPNKYVD
VNNIGIRGYMYLKGPRGSVMTTNIYLNSTLYMGTKFIIKKYASGNEDNIV
RNNDRVYINVVVKNKEYRLATNASQAGVEKILSALEIPDVGNLSQVVVMK
SNKCKMNLQDNNGNDIGFVGFHLYDNIAKLVASNWYNRQRTFGCSWEFIP
VDDGWGESS

Ligand information

• Ligand ID: GAL
• 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-FPRJBGLDSA-N
• SMILES:
  CACTVS 3.370: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
  OpenEye OEToolkits 1.7.2: C(C1C(C(C(C(O1)O)O)O)O)O
  CACTVS 3.370: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  ACDLabs 12.01: OC1C(O)C(OC(O)C1O)CO
  OpenEye OEToolkits 1.7.2: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
• Formula: C6 H12 O6
• Name: beta-D-galactopyranose;
  beta-D-galactose;
  D-galactose;
  galactose
• ChEMBL: CHEMBL300520
• ZINC: ZINC000002597049
• PDB chain: 6thy Chain A Residue 4

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6thy Crystal structure of botulinum neurotoxin subtype A3 cell binding domain in complex with GD1a co-receptor ganglioside.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): E1199 F1248 H1249 S1260 W1262
• Binding residue (residue number reindexed from 1): E329 F371 H372 S383 W385
• Annotation score: 4

Gene Ontology

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:6thy, PDBe:6thy, PDBj:6thy
• PDBsum: 6thy
• PubMed: 31945264
• UniProt: Q3LRX9