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Receptor Information

>1tr7 Chain B (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 B Residue 502 [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 D47 D54 N135 D140
Binding residue (residue number reindexed from 1)	F1 I13 N46 D47 D54 N135 D140
Annotation score	1
Binding affinity	MOAD: Kd=0.15uM PDBbind-CN: -logKd/Ki=6.82,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 B Binding Site BS01