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 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
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
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
2.783
ILE13
3.513
GLY14
4.867
HIS45
4.533
ASN46
3.125
ASP47
2.866
TYR48
3.499
ILE52
3.584
Residue
Distance (Å)
ASP54
2.544
GLN133
3.015
ASN135
2.841
TYR137
3.272
ASN138
4.975
ASP140
2.630
PHE142
3.916
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
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
1.787
ILE13
2.603
GLY14
3.903
HIS45
4.700
ASN46
2.942
ASP47
2.197
TYR48
2.862
THR51
4.311
ILE52
3.029
Residue
Distance (Å)
ASP54
2.384
GLN133
2.266
THR134
4.962
ASN135
2.053
TYR137
2.931
ASN138
4.775
ASP140
2.668
PHE142
2.816
References  Top
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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