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Receptor Information

>5aal Chain B (length=158) Species: 364106 (Escherichia coli UTI89) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPE
TITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTD
KPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYA
NNDVVVPT

Ligand ID

8L8

InChI

InChI=1S/C21H24O5/c22-13-18-20(24)21(25)19(23)17(26-18)8-4-5-14-9-11-16(12-10-14)15-6-2-1-3-7-15/h1-7,9-12,17-25H,8,13H2/b5-4-/t17-,18-,19-,20-,21-/m1/s1

InChIKey

LCHHZYSXLCTOOA-HUGGVCKESA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)c2ccc(cc2)/C=C\C[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
CACTVS 3.385	OC[CH]1O[CH](CC=Cc2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O
CACTVS 3.385	OC[C@H]1O[C@H](C\C=C/c2ccc(cc2)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6	c1ccc(cc1)c2ccc(cc2)C=CCC3C(C(C(C(O3)CO)O)O)O

Formula

C21 H24 O5

Name

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(Z)-3-(4-phenylphenyl)prop-2-enyl]oxane-3,4,5-triol

PDB chain

5aal Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5aal Structures of C-Mannosylated Anti-Adhesives Bound to the Type 1 Fimbrial Fimh Adhesin
Resolution	2.45 Å
Binding residue (original residue number in PDB)	F1 N46 D47 Y48 I52 D54 Q133 N135 Y137 D140
Binding residue (residue number reindexed from 1)	F1 N46 D47 Y48 I52 D54 Q133 N135 Y137 D140
Annotation score	1

Enzyme Commision number

	Biological Process
GO:0007155	cell adhesion

	Cellular Component
GO:0009289	pilus

PDB	RCSB:5aal, PDBe:5aal, PDBj:5aal
PDBsum	5aal
PubMed	27158502
UniProt	Q1R2J4

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Structure of PDB 5aal Chain B Binding Site BS01