Structure of PDB 3ah4 Chain B Binding Site BS01

Receptor Information
>3ah4 Chain B (length=285) Species: 1491 (Clostridium botulinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQTNANDLRNNEVFFISPSNNTNKVLDKISQSEVKLWNKLSGANQKWRLI
YDTNKQAYKIKVMDNTSLILTWNAPLSSVSVKTDTNGDNQYWYLLQNYIS
RNVIIRNYMNPNLVLQYNIDDTLMVSTQTSSSNQFFKFSNCIYEALNNRN
CKLQTQLNSDRFLSKNLNSQIIVLWQWFDSSRQKWIIEYNETKSAYTLKC
QENNRYLTWIQNSNNYVETYQSTDSLIQYWNINYLDNDASKYILYNLQDT
NRVLDVYNSQIANGTHVIVDSYHGNTNQQWIINLI
Ligand information
Ligand IDGAL
InChIInChI=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
InChIKeyWQZGKKKJIJFFOK-FPRJBGLDSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.2C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
OpenEye OEToolkits 1.7.2C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
FormulaC6 H12 O6
Namebeta-D-galactopyranose;
beta-D-galactose;
D-galactose;
galactose
ChEMBLCHEMBL300520
DrugBank
ZINCZINC000002597049
PDB chain3ah4 Chain B Residue 2000 [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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PDB3ah4 Sugar-binding sites of the HA1 subcomponent of Clostridium botulinum type C progenitor toxin
Resolution1.78 Å
Binding residue
(original residue number in PDB)		K166 N167 L168 W176 R183
Binding residue
(residue number reindexed from 1)		K165 N166 L167 W175 R182
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Cellular Component
External links
PDB RCSB:3ah4, PDBe:3ah4, PDBj:3ah4
PDBsum3ah4
PubMed18178224
UniProtP0DPR0|HA33C_CBCP Main hemagglutinin component type C (Gene Name=HA-33)

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