Target Binding Site Detail
Target General Information | Top | ||||
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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 | ||||
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Ligand Name | 3-(4-methoxyphenyl)prop-2-yn-1-yl alpha-D-mannopyranoside | Ligand Info | |||
Canonical SMILES | COC1=CC=C(C=C1)C#CCOC2C(C(C(C(O2)CO)O)O)O | ||||
InChI | 1S/C16H20O7/c1-21-11-6-4-10(5-7-11)3-2-8-22-16-15(20)14(19)13(18)12(9-17)23-16/h4-7,12-20H,8-9H2,1H3/t12-,13-,14+,15+,16+/m1/s1 | ||||
InChIKey | UYJNIDIDTZJFNU-OWYFMNJBSA-N | ||||
PubChem Compound ID | 57339135 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 4ATT FimH lectin domain co-crystal with a alpha-D-mannoside O-linked to a propynyl para methoxy phenyl | ||||||
Method | X-ray diffraction | Resolution | 1.25 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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PDB ID: 4AV0 Structure of the FimH lectin domain in the trigonal space group, in complex with a methoxy phenyl propynyl alpha-D-mannoside at 2.1 A resolution | ||||||
Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [2] |
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 | ||||
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REF 1 | Validation of Reactivity Descriptors to Assess the Aromatic Stacking within the Tyrosine Gate of FimH. ACS Med Chem Lett. 2013 Sep 13;4(11):1085-90. | ||||
REF 2 | The tyrosine gate as a potential entropic lever in the receptor-binding site of the bacterial adhesin FimH. Biochemistry. 2012 Jun 19;51(24):4790-9. |
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