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 N-{5-[(1r)-1-Hydroxyethyl]-1,3-Thiazol-2-Yl}-Alpha-D-Mannopyranosylamine Ligand Info
Canonical SMILES CC(=O)C1=CN=C(S1)NC2C(C(C(C(O2)CO)O)O)O
InChI 1S/C11H16N2O6S/c1-4(15)6-2-12-11(20-6)13-10-9(18)8(17)7(16)5(3-14)19-10/h2,5,7-10,14,16-18H,3H2,1H3,(H,12,13)/t5-,7-,8+,9+,10+/m1/s1
InChIKey HACVSHGRHKRNKG-HHCWIIQDSA-N
PubChem Compound ID 71598525
Drug Binding Sites of Target  Top
PDB ID: 3ZL2      A thiazolyl-mannoside bound to FimH, orthorhombic space group
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
1.958
ILE13
2.734
GLY14
4.065
HIS45
4.686
ASN46
2.797
ASP47
2.214
TYR48
3.150
ILE52
2.785
Residue
Distance (Å)
ASP54
2.435
GLN133
2.165
THR134
4.950
ASN135
2.071
TYR137
4.177
ASN138
4.439
ASP140
2.631
PHE142
2.771
PDB ID: 3ZL1      A thiazolyl-mannoside bound to FimH, monoclinic space group
Method X-ray diffraction Resolution 1.55 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
2.688
ILE13
3.559
GLY14
4.787
HIS45
4.628
ASN46
3.128
ASP47
2.928
TYR48
3.497
ILE52
3.772
Residue
Distance (Å)
ASP54
2.517
GLN133
3.055
THR134
4.957
ASN135
2.880
TYR137
4.461
ASP140
2.690
PHE142
3.583
References  Top
REF 1 Thiazolylaminomannosides as potent antiadhesives of type 1 piliated Escherichia coli isolated from Crohn's disease patients. J Med Chem. 2013 Jul 11;56(13):5395-406.

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