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Receptor Information

>1tr7 Chain A (length=158) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPE
TITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTD
KPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYA
NNDVVVPT

Ligand ID

DEG

InChI

InChI=1S/C10H20O6/c1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10/h6-14H,2-5H2,1H3/t6-,7-,8+,9+,10+/m1/s1

InChIKey

BZANQLIRVMZFOS-ZJDVBMNYSA-N

SMILES

Software	SMILES
CACTVS 3.341	CCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0	CCCCOC1C(C(C(C(O1)CO)O)O)O
OpenEye OEToolkits 1.5.0	CCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
CACTVS 3.341	CCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
ACDLabs 10.04	O(CCCC)C1OC(C(O)C(O)C1O)CO

Formula

C10 H20 O6

Name

butyl alpha-D-mannopyranoside;
BUTYL-A-D-MANNOSE;
butyl alpha-D-mannoside;
butyl D-mannoside;
butyl mannoside

PDB chain

1tr7 Chain A 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	1tr7 Receptor binding studies disclose a novel class of high-affinity inhibitors of the Escherichia coli FimH adhesin
Resolution	2.1 Å
Binding residue (original residue number in PDB)	F1 I13 N46 Y48 D54 Q133 N135 D140
Binding residue (residue number reindexed from 1)	F1 I13 N46 Y48 D54 Q133 N135 D140
Annotation score	1
Binding affinity	MOAD: Kd=0.15uM

Enzyme Commision number

	Biological Process
GO:0007155	cell adhesion

	Cellular Component
GO:0009289	pilus

PDB	RCSB:1tr7, PDBe:1tr7, PDBj:1tr7
PDBsum	1tr7
PubMed	15659162
UniProt	P08191\|FIMH_ECOLI Type 1 fimbrin D-mannose specific adhesin (Gene Name=fimH)

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Structure of PDB 1tr7 Chain A Binding Site BS01