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Receptor Information

>4xo8 Chain B (length=158) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPE
TITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTD
KPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYA
NNDVVVPT

Ligand ID

KGM

InChI

InChI=1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12+,13+/m1/s1

InChIKey

NIDYWHLDTIVRJT-BNDIWNMDSA-N

SMILES

Software	SMILES
CACTVS 3.385	CCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.9.2	CCCCCCCOC1C(C(C(C(O1)CO)O)O)O
ACDLabs 12.01	O(CCCCCCC)C1OC(C(O)C(O)C1O)CO
CACTVS 3.385	CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.9.2	CCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

Formula

C13 H26 O6

Name

heptyl alpha-D-mannopyranoside;
Heptyl Alpha-D-mannopyrannoside;
heptyl alpha-D-mannoside;
heptyl D-mannoside;
heptyl mannoside

PDB chain

4xo8 Chain B Residue 501 [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	4xo8 Catch-bond mechanism of the bacterial adhesin FimH.
Resolution	1.698 Å
Binding residue (original residue number in PDB)	F1 I13 N46 D47 Y48 D54 Q133 N135 D140
Binding residue (residue number reindexed from 1)	F1 I13 N46 D47 Y48 D54 Q133 N135 D140
Annotation score	1
Binding affinity	MOAD: Kd=1.1nM

Enzyme Commision number

	Biological Process
GO:0007155	cell adhesion

	Cellular Component
GO:0009289	pilus

PDB	RCSB:4xo8, PDBe:4xo8, PDBj:4xo8
PDBsum	4xo8
PubMed	26948702
UniProt	P08191\|FIMH_ECOLI Type 1 fimbrin D-mannose specific adhesin (Gene Name=fimH)

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Structure of PDB 4xo8 Chain B Binding Site BS01