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 Alpha-D-Mannose Ligand Info
Canonical SMILES C(C1C(C(C(C(O1)O)O)O)O)O
InChI 1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1
InChIKey WQZGKKKJIJFFOK-PQMKYFCFSA-N
PubChem Compound ID 185698
Drug Binding Sites of Target  Top
PDB ID: 6YHW      Co-crystals in the P212121 space group, of a beta-cyclodextrin spacered by triazole heptyl from alpha-D-mannose, with FimH lectin at 2.00 A resolution.
Method X-ray diffraction Resolution 1.96 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

NNDVVVPTG
Residue
Distance (Å)
PHE1
1.880
ILE13
2.151
GLY14
3.170
HIS45
4.275
ASN46
2.264
ASP47
2.103
TYR48
2.282
PRO49
4.765
ILE52
2.432
THR53
4.874
Residue
Distance (Å)
ASP54
1.696
GLN133
2.215
THR134
4.311
ASN135
2.084
TYR137
4.855
ASN138
3.751
ASP140
2.276
PHE142
2.678
PHE144
4.783
PDB ID: 1KLF      FIMH ADHESIN-FIMC CHAPERONE COMPLEX WITH D-MANNOSE
Method X-ray diffraction Resolution 2.79 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

NNDVVVPTGG
160
CDVSARDVTV
170
TLPDYPGSVP
180
IPLTVYCAKS
190
QNLGYYLSGT
200

TADAGNSIFT
210
NTASFSPAQG
220
VGVQLTRNGT
230
IIPANNTVSL
240
GAVGTSAVSL
250

GLTANYARTG
260
GQVTAGNVQS
270
IIGVTFVYQ
Residue
Distance (Å)
PHE1
2.770
ILE13
3.421
GLY14
4.767
HIS45
4.827
ASN46
2.923
ASP47
2.742
TYR48
3.578
Residue
Distance (Å)
ILE52
3.636
ASP54
2.675
GLN133
3.589
THR134
4.866
ASN135
2.548
ASP140
2.629
PHE142
3.522
References  Top
REF 1 The Antiadhesive Strategy in Crohn's Disease: Orally Active Mannosides to Decolonize Pathogenic Escherichia coli from the Gut. Chembiochem. 2016 May 17;17(10):936-52.
REF 2 Structural basis of tropism of Escherichia coli to the bladder during urinary tract infection. Mol Microbiol. 2002 May;44(4):903-15.

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