Structure of PDB 3ah1 Chain B Binding Site BS01

Receptor Information
>3ah1 Chain B (length=288) Species: 1491 (Clostridium botulinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WIMSQTNANDLRNNEVFFISPSNNTNKVLDKISQSEVKLWNKLSGANQKW
RLIYDTNKQAYKIKVMDNTSLILTWNAPLSSVSVKTDTNGDNQYWYLLQN
YISRNVIIRNYMNPNLVLQYNIDDTLMVSTQTSSSNQFFKFSNCIYEALN
NRNCKLQTQLNSDRFLSKNLNSQIIVLWQWFDSSRQKWIIEYNETKSAYT
LKCQENNRYLTWIQNSNNYVETYQSTDSLIQYWNINYLDNDASKYILYNL
QDTNRVLDVYNSQIANGTHVIVDSYHGNTNQQWIINLI
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 chain3ah1 Chain B Residue 2001 [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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PDB3ah1 Sugar-binding sites of the HA1 subcomponent of Clostridium botulinum type C progenitor toxin
Resolution2.2 Å
Binding residue
(original residue number in PDB)		N167 W176 F179 R183
Binding residue
(residue number reindexed from 1)		N169 W178 F181 R185
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding
Cellular Component
GO:0005576 extracellular region

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3ah1, PDBe:3ah1, PDBj:3ah1
PDBsum3ah1
PubMed18178224
UniProtP0DPR0|HA33C_CBCP Main hemagglutinin component type C (Gene Name=HA-33)

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