Structure of PDB 3obt Chain A Binding Site BS01

Receptor Information
>3obt Chain A (length=412) Species: 1491 (Clostridium botulinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAMASINDSKILSLQNKKNALVDTSGYNAEVRVGDNVQLNTIYTNDFKLS
SSGDKIIVNLNNNSAIYENSSVSFWIKISKDLTNSHNEYTIINSIEQNSG
WKLCIRNGNIEWILQDVNRKYKSLIFDYSESLSHTGYTNKWFFVTITNNI
MGYMKLYINGELKQSQKIEDLDEVKLDKTIVFGIDENIDENQMLWIRDFN
IFSKELSNEDINIVYEGQILRNVIKDYWGNPLKFDTEYYIINDNYIDRYI
APESNVLVLVQYPDRSKLYTGNPITIKSVSDKNPYSRILNGDNIILHMLY
NSRKYMIIRDTDTIYAECSQNCVYALKLQSNLGNYGIGIFSIKNIVKNKY
CSQIFSSFRENTMLLADIYKPWRFSFKNAYTPVAVTNYETKLLSTSSFWK
FISRDPGWVEPP
Ligand information
Ligand IDSLB
InChIInChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
InChIKeySQVRNKJHWKZAKO-PFQGKNLYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
CACTVS 3.341CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
ACDLabs 10.04O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
FormulaC11 H19 N O9
NameN-acetyl-beta-neuraminic acid;
N-acetylneuraminic acid;
sialic acid;
O-sialic acid;
5-N-ACETYL-BETA-D-NEURAMINIC ACID;
BETA-SIALIC ACID
ChEMBLCHEMBL165084
DrugBankDB04265
ZINCZINC000003793840
PDB chain3obt Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3obt Botulinum neurotoxin serotype D attacks neurons via two carbohydrate-binding sites in a ganglioside-dependent manner.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D1171 T1172 D1173 K1192 R1239
Binding residue
(residue number reindexed from 1)		D310 T311 D312 K327 R373
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) K906 R967
Catalytic site (residue number reindexed from 1) K48 R106
Enzyme Commision number 3.4.24.69: bontoxilysin.
Gene Ontology
Cellular Component
GO:0005576 extracellular region

View graph for
Cellular Component
External links
PDB RCSB:3obt, PDBe:3obt, PDBj:3obt
PDBsum3obt
PubMed20704566
UniProtP19321|BXD_CBDP Botulinum neurotoxin type D (Gene Name=botD)

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