Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
FIMH_ECOLI
Ligand General Information  Top
Ligand Name Butyl alpha-D-mannopyranoside Ligand Info
Canonical SMILES CCCCOC1C(C(C(C(O1)CO)O)O)O
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
PubChem Compound ID 656941
Drug Binding Sites of Target  Top
PDB ID: 1TR7      FimH adhesin receptor binding domain from uropathogenic E. coli
Method X-ray diffraction Resolution 2.10 Å Mutation No [1]
PDB Sequence
FACKTANGTA
10
IPIGGGSANV
20
YVNLAPVVNV
30
GQNLVVDLST
40
QIFCHNDYPE
50

TITDYVTLQR
60
GSAYGGVLSN
70
FSGTVKYSGS
80
SYPFPTTSET
90
PRVVYNSRTD
100

KPWPVALYLT
110
PVSSAGGVAI
120
KAGSLIAVLI
130
LRQTNNYNSD
140
DFQFVWNIYA
150

NNDVVVPT
Residue
Distance (Å)
PHE1
2.733
ILE13
3.532
GLY14
4.572
HIS45
4.713
ASN46
3.148
ASP47
2.943
TYR48
3.794
ILE52
3.579
Residue
Distance (Å)
ASP54
2.598
GLN133
3.011
ASN135
2.819
TYR137
3.939
ASN138
4.948
ASP140
2.793
PHE142
3.490
PDB ID: 1UWF      1.7 A resolution structure of the receptor binding domain of the FimH adhesin from uropathogenic E. coli
Method X-ray diffraction Resolution 1.69 Å Mutation No [1]
PDB Sequence
FACKTANGTA
10
IPIGGGSANV
20
YVNLAPVVNV
30
GQNLVVDLST
40
QIFCHNDYPE
50

TITDYVTLQR
60
GSAYGGVLSN
70
FSGTVKYSGS
80
SYPFPTTSET
90
PRVVYNSRTD
100

KPWPVALYLT
110
PVSSAGGVAI
120
KAGSLIAVLI
130
LRQTNNYNSD
140
DFQFVWNIYA
150

NNDVVVPT
Residue
Distance (Å)
PHE1
2.766
ILE13
3.465
GLY14
4.655
HIS45
4.639
ASN46
3.063
ASP47
2.904
TYR48
3.659
ILE52
3.588
Residue
Distance (Å)
ASP54
2.479
GLN133
3.098
ASN135
2.911
TYR137
3.663
ASN138
4.873
ASP140
2.589
PHE142
3.650
References  Top
REF 1 Receptor binding studies disclose a novel class of high-affinity inhibitors of the Escherichia coli FimH adhesin. Mol Microbiol. 2005 Jan;55(2):441-55.

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