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 Biphenyl-4-Yl Alpha-D-Mannopyranoside Ligand Info
Canonical SMILES C1=CC=C(C=C1)C2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O
InChI 1S/C18H20O6/c19-10-14-15(20)16(21)17(22)18(24-14)23-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14-22H,10H2/t14-,15-,16+,17+,18+/m1/s1
InChIKey SZBKRKVDBPBJHL-ZBRFXRBCSA-N
PubChem Compound ID 46838077
Drug Binding Sites of Target  Top
PDB ID: 4X50      Crystal structure of FimH in complex with biphenyl alpha-D-mannopyranoside
Method X-ray diffraction Resolution 2.00 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
1.853
ILE13
2.590
GLY14
3.466
HIS45
4.650
ASN46
3.085
ASP47
1.858
TYR48
2.634
THR51
4.661
ILE52
2.412
Residue
Distance (Å)
ASP54
2.483
GLN133
1.854
THR134
4.785
ASN135
1.813
TYR137
2.359
ASN138
3.079
ASP140
2.681
PHE142
2.765
PHE144
4.717
PDB ID: 5FWR      Breaking down the wall: mutation of the tyrosine gate of the universal Escherichia coli fimbrial adhesin FimH
Method X-ray diffraction Resolution 2.13 Å Mutation No [2]
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
1.870
ILE13
1.726
GLY14
4.033
HIS45
4.733
ASN46
2.295
ASP47
2.373
TYR48
2.513
PRO49
4.862
THR51
4.828
ILE52
2.132
Residue
Distance (Å)
THR53
4.871
ASP54
1.771
GLN133
1.650
THR134
3.953
ASN135
1.832
TYR137
2.366
ASN138
3.282
ASP140
2.428
PHE142
2.348
References  Top
REF 1 The tyrosine gate of the bacterial lectin FimH: a conformational analysis by NMR spectroscopy and X-ray crystallography. Chembiochem. 2015 May 26;16(8):1235-46.
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.

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