Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T46526 | Target Info | |||
| Target Name | Bacterial Fimbrin D-mannose adhesin (Bact FimH) | ||||
| Synonyms | fimH; b4320; Type 1 fimbrin D-mannose specific adhesin; Protein FimH; JW4283 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | Bact FimH | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Heptyl Alpha-D-Mannopyrannoside | Ligand Info | |||
| Canonical SMILES | CCCCCCCOC1C(C(C(C(O1)CO)O)O)O | ||||
| 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 | ||||
| PubChem Compound ID | 11300413 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4XOB Crystal structure of a FimH*DsF complex from E.coli K12 with bound heptyl alpha-D-mannopyrannoside | ||||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [1] |
| PDB Sequence |
FACKTANGTA
10 IPIGGGSANV20 YVNLAPVVNV30 GQNLVVDLST40 QIFCHNDYPE50 TITDYVTLQR 60 GSAYGGVLSN70 FSGTVKYSGS80 SYPFPTTSET90 PRVVYNSRTD100 KPWPVALYLT 110 PVSSAGGVAI120 KAGSLIAVLI130 LRQTNNYNSD140 DFQFVWNIYA150 NNDVVVPTGG 160 CDVSARDVTV170 TLPDYPGSVP180 IPLTVYCAKS190 QNLGYYLSGT200 TADAGNSIFT 210 NTASFSPAQG220 VGVQLTRNGT230 IIPANNTVSL240 GAVGTSAVSL250 GLTANYARTG 260 GQVTAGNVQS270 IIGVTFVYQ
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| PDB ID: 5FS5 Breaking down the wall: mutation of the tyrosine gate of the universal Escherichia coli fimbrial adhesin FimH | ||||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | Yes | [2] |
| PDB Sequence |
FACKTANGTA
10 IPIGGGSANV20 YVNLAPVVNV30 GQNLVVDLST40 QIFCHNDYPE50 TITDYVTLQR 60 GSAYGGVLSN70 FSGTVKYSGS80 SYPFPTTSET90 PRVVYNSRTD100 KPWPVALYLT 110 PVSSAGGVAI120 KAGSLIAVLI130 LRQTNNANSD140 DFQFVWNIYA150 NNDVVVPT |
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| PDB ID: 4LOV Crystal structure of FimH in complex with Heptylmannoside | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [3] |
| PDB Sequence |
FACKTANGTA
10 IPIGGGSANV20 YVNLAPVVNV30 GQNLVVDLST40 QIFCHNDYPE50 TITDYVTLQR 60 GSAYGGVLSN70 FSGTVKYSGS80 SYPFPTTSET90 PRVVYNSRTD100 KPWPVALYLT 110 PVSSAGGVAI120 KAGSLIAVLI130 LRQTNNYNSD140 DFQFVWNIYA150 NNDVVVPT |
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| PDB ID: 4XO8 Crystal structure of the FimH lectin domain from E.coli K12 in complex with heptyl alpha-D-mannopyrannoside | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [1] |
| PDB Sequence |
FACKTANGTA
10 IPIGGGSANV20 YVNLAPVVNV30 GQNLVVDLST40 QIFCHNDYPE50 TITDYVTLQR 60 GSAYGGVLSN70 FSGTVKYSGS80 SYPFPTTSET90 PRVVYNSRTD100 KPWPVALYLT 110 PVSSAGGVAI120 KAGSLIAVLI130 LRQTNNYNSD140 DFQFVWNIYA150 NNDVVVPT |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Catch-bond mechanism of the bacterial adhesin FimH. Nat Commun. 2016 Mar 7;7:10738. | ||||
| REF 2 | Mutation of Tyr137 of the universal Escherichia coli fimbrial adhesin FimH relaxes the tyrosine gate prior to mannose binding. IUCrJ. 2017 Jan 1;4(Pt 1):7-23. | ||||
| REF 3 | Study of the structural and dynamic effects in the FimH adhesin upon Alpha-d-heptyl mannose binding. J Med Chem. 2014 Feb 27;57(4):1416-27. | ||||
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