Structure of PDB 1llr Chain D Binding Site BS02

Receptor Information
>1llr Chain D (length=103) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQV
EVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAIS
MAN
Ligand information
Ligand IDLNQ
InChIInChI=1S/C14H24N2O5/c1-2-5-19-7-9-21-10-8-20-6-3-4-16-12-11(15)13(17)14(12)18/h16H,2-10,15H2,1H3
InChIKeyZUVPNXOKAPTNLU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCOCCOCCOCCCNC1=C(N)C(=O)C1=O
OpenEye OEToolkits 1.5.0CCCOCCOCCOCCCNC1=C(C(=O)C1=O)N
ACDLabs 10.04O=C1C(N)=C(NCCCOCCOCCOCCC)C1=O
FormulaC14 H24 N2 O5
Name3-AMINO-4-{3-[2-(2-PROPOXY-ETHOXY)-ETHOXY]-PROPYLAMINO}-CYCLOBUT-3-ENE-1,2-DIONE
ChEMBL
DrugBankDB03077
ZINCZINC000100032834
PDB chain1llr Chain D Residue 105 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1llr Characterization and crystal structure of a high-affinity pentavalent receptor-binding inhibitor for cholera toxin and E. coli heat-labile enterotoxin.
Resolution1.46 Å
Binding residue
(original residue number in PDB)		E11 Y12 H13
Binding residue
(residue number reindexed from 1)		E11 Y12 H13
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding
Cellular Component
GO:0005576 extracellular region

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:1llr, PDBe:1llr, PDBj:1llr
PDBsum1llr
PubMed12137534
UniProtQ57193

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