Structure of PDB 8aij Chain DDD Binding Site BS03

Receptor Information
>8aij Chain DDD (length=114) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVI
GTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDN
DYNDAVVVINWPLG
Ligand information
Ligand IDM9I
InChIInChI=1S/C13H17NO5/c1-7-9(15)10(16)11(17)13(19-7)14-12(18)8-5-3-2-4-6-8/h2-7,9-11,13,15-17H,1H3,(H,14,18)/t7-,9+,10+,11-,13+/m0/s1
InChIKeyZYWNMRPOYLXAAW-HTUCIKCGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1O[CH](NC(=O)c2ccccc2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)NC(=O)c2ccccc2)O)O)O
CACTVS 3.385C[C@@H]1O[C@@H](NC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7CC1C(C(C(C(O1)NC(=O)c2ccccc2)O)O)O
FormulaC13 H17 N O5
NameN-(alpha-L-Fucopyranosyl)benzamide;
~{N}-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]benzamide
ChEMBLCHEMBL5172593
DrugBank
ZINC
PDB chain8aij Chain DDD Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8aij Discovery of N -beta-l-Fucosyl Amides as High-Affinity Ligands for the Pseudomonas aeruginosa Lectin LecB.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		S22 S23 D96 D99 D101 D104
Binding residue
(residue number reindexed from 1)		S22 S23 D96 D99 D101 D104
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding
GO:0046872 metal ion binding
Biological Process
GO:0044010 single-species biofilm formation

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Molecular Function
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Biological Process
External links
PDB RCSB:8aij, PDBe:8aij, PDBj:8aij
PDBsum8aij
PubMed36256875
UniProtQ9HYN5

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