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 D-Mannose Alpha1o P-Hydroxypropynyl-Phenyl Ligand Info
Canonical SMILES C1=CC(=CC=C1C#CCO)OC2C(C(C(C(O2)CO)O)O)O
InChI 1S/C15H18O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h3-6,11-20H,7-8H2/t11-,12-,13+,14+,15+/m1/s1
InChIKey GNTPQQUJBAFHOR-MRLBHPIUSA-N
PubChem Compound ID 57339134
Drug Binding Sites of Target  Top
PDB ID: 4AUJ      FimH lectin domain co-crystal with a alpha-D-mannoside O-linked to para hydroxypropargyl phenyl
Method X-ray diffraction Resolution 1.53 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
2.741
ILE13
3.545
GLY14
4.703
HIS45
4.659
ASN46
3.054
ASP47
2.835
TYR48
3.388
ILE52
3.608
Residue
Distance (Å)
ASP54
2.523
GLN133
3.012
THR134
4.941
ASN135
2.842
TYR137
4.246
ASP140
2.690
PHE142
3.655
PDB ID: 4AUY      Structure of the FimH lectin domain in the trigonal space group, in complex with an hydroxyl propynyl phenyl 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
1.908
ILE13
2.719
GLY14
4.092
HIS45
4.758
ASN46
2.994
ASP47
2.017
TYR48
3.457
ILE52
2.901
Residue
Distance (Å)
ASP54
2.540
GLN133
2.211
ASN135
2.004
TYR137
3.551
ASN138
4.376
ASP140
2.733
PHE142
2.925
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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