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-Pyridin-3-Ylprop-2-Yn-1-Yl Alpha-D-Mannopyranoside Ligand Info
Canonical SMILES C1=CC(=CN=C1)C#CCOC2C(C(C(C(O2)CO)O)O)O
InChI 1S/C14H17NO6/c16-8-10-11(17)12(18)13(19)14(21-10)20-6-2-4-9-3-1-5-15-7-9/h1,3,5,7,10-14,16-19H,6,8H2/t10-,11-,12+,13+,14+/m1/s1
InChIKey GMPRLXFHQUHVDW-DGTMBMJNSA-N
PubChem Compound ID 57339136
Drug Binding Sites of Target  Top
PDB ID: 4AV4      FimH lectin domain co-crystal with a alpha-D-mannoside O-linked to a propynyl pyridine
Method X-ray diffraction Resolution 1.90 Å Mutation No [1]
PDB Sequence
FACKTANGTA
10
IPIGGGSANV
20
YVNLAPVVNV
30
GQNLVVNLST
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
1.760
ILE13
2.663
GLY14
3.901
HIS45
4.544
ASN46
2.643
ASP47
1.934
TYR48
2.941
THR51
4.969
Residue
Distance (Å)
ILE52
2.499
ASP54
2.534
GLN133
2.334
ASN135
1.898
TYR137
2.365
ASN138
4.429
ASP140
2.517
PHE142
2.807
PDB ID: 4AVK      Structure of trigonal FimH lectin domain crystal soaked with an alpha- D-mannoside O-linked to propynyl pyridine at 2.4A resolution
Method X-ray diffraction Resolution 2.40 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
2.654
ILE13
3.669
GLY14
4.795
HIS45
4.589
ASN46
3.177
ASP47
2.942
TYR48
3.467
THR51
3.584
Residue
Distance (Å)
ILE52
3.671
ASP54
2.549
GLN133
2.927
ASN135
2.906
TYR137
3.112
ASP140
2.913
PHE142
3.725
References  Top
REF 1 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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