Structure of PDB 3ah1 Chain A Binding Site BS01

Receptor Information

>3ah1 Chain A (length=283) Species: 1491 (Clostridium botulinum)

TNANDLRNNEVFFISPSNNTNKVLDKISQSEVKLWNKLSGANQKWRLIYD
TNKQAYKIKVMDNTSLILTWNAPLSSVSVKTDTNGDNQYWYLLQNYISRN
VIIRNYMNPNLVLQYNIDDTLMVSTQTSSSNQFFKFSNCIYEALNNRNCK
LQTQLNSDRFLSKNLNSQIIVLWQWFDSSRQKWIIEYNETKSAYTLKCQE
NNRYLTWIQNSNNYVETYQSTDSLIQYWNINYLDNDASKYILYNLQDTNR
VLDVYNSQIANGTHVIVDSYHGNTNQQWIINLI

Ligand information

• Ligand ID: SLB
• InChI: InChI=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
• InChIKey: SQVRNKJHWKZAKO-PFQGKNLYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(=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 3.341: CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
  OpenEye OEToolkits 1.5.0: CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
  ACDLabs 10.04: O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1
  CACTVS 3.341: CC(=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
• Formula: C11 H19 N O9
• Name: N-acetyl-beta-neuraminic acid;
  N-acetylneuraminic acid;
  sialic acid;
  O-sialic acid;
  5-N-ACETYL-BETA-D-NEURAMINIC ACID;
  BETA-SIALIC ACID
• ChEMBL: CHEMBL165084
• DrugBank: DB04265
• ZINC: ZINC000003793840
• PDB chain: 3ah1 Chain A Residue 2000

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ah1 Sugar-binding sites of the HA1 subcomponent of Clostridium botulinum type C progenitor toxin
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): N167 L168 W176 F179 R183
• Binding residue (residue number reindexed from 1): N164 L165 W173 F176 R180
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:3ah1, PDBe:3ah1, PDBj:3ah1
• PDBsum: 3ah1
• PubMed: 18178224
• UniProt: P0DPR0|HA33C_CBCP Main hemagglutinin component type C (Gene Name=HA-33)