Structure of PDB 4kbb Chain B Binding Site BS03

Receptor Information

>4kbb Chain B (length=417) Species: 1491 (Clostridium botulinum)

NNIILNLRYKDNNLIDLSGYGAKVEVYDGVELNDKNQFKLTSSANSKIRV
TQNQNIIFNSVFLDFSVSFWIRIPKYKNDGIQNYIHNEYTIINCMKNNSG
WKISIRGNRIIWTLIDINGKTKSVFFEYNIREDISEYINRWFFVTITNNL
NNAKIYINGKLESNTDIKDIREVIANGEIIFKLDGDIDRTQFIWMKYFSI
FNTELSQSNIEERYKIQSYSEYLKDFWGNPLMYNKEYYMFNAGNKNSYIK
LKKDSPVGEILTRSKYNQNSKYINYRDLYIGEKFIIRRKDIVRKEDYIYL
DFFNLNQEWRVYTYKYFKKEEEKLFLAPISDSDEFYNTIQIKEYDEQPTY
SCQLLFKKDEESTDEIGLIGIHRFYESEYKDYFCISKWYLKEVKRKPYNL
KLGCNWQFIPKDEGWTE

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: 4kbb Chain E Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4kbb Structure of dual receptor binding to botulinum neurotoxin B.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): S1024 N1025
• Binding residue (residue number reindexed from 1): S163 N164
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): Q898 R967
• Catalytic site (residue number reindexed from 1): Q37 R106
• Enzyme Commision number: 3.4.24.69: bontoxilysin.

Gene Ontology

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:4kbb, PDBe:4kbb, PDBj:4kbb
• PDBsum: 4kbb
• PubMed: 23807078
• UniProt: P10844|BXB_CLOBO Botulinum neurotoxin type B (Gene Name=botB)