Fluorine in PDB 8usm: Fmlh Lectin Domain UTI89 - AM4085

Protein crystallography data

The structure of Fmlh Lectin Domain UTI89 - AM4085, PDB code: 8usm was solved by K.O.Tamadonfar, J.P.Pinkner, A.R.Maddirala, J.W.Janetka, S.J.Hultgren, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.47 / 1.63
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 51.245, 116.45, 50.955, 90, 90, 90
R / Rfree (%) 20.2 / 22.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Fmlh Lectin Domain UTI89 - AM4085 (pdb code 8usm). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Fmlh Lectin Domain UTI89 - AM4085, PDB code: 8usm:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 8usm

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Fluorine binding site 1 out of 8 in the Fmlh Lectin Domain UTI89 - AM4085


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Fmlh Lectin Domain UTI89 - AM4085 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:31.3
occ:1.00
 F22 A:XC8201 0.0 31.3 1.0
C21 A:XC8201 1.4 27.8 1.0
F23 A:XC8201 2.2 31.0 1.0
F24 A:XC8201 2.2 28.9 1.0
C20 A:XC8201 2.4 18.7 1.0
C25 A:XC8201 3.0 18.2 1.0
H271 A:XC8201 3.0 25.6 1.0
C26 A:XC8201 3.1 22.0 1.0
C27 A:XC8201 3.1 21.4 1.0
C19 A:XC8201 3.5 20.9 1.0
O A:HOH304 3.6 26.3 1.0
H191 A:XC8201 3.6 25.1 1.0
O A:HOH312 4.0 27.0 1.0
C32 A:XC8201 4.0 25.0 1.0
C28 A:XC8201 4.1 21.2 1.0
HG A:SER2 4.1 21.1 1.0
OG A:SER2 4.2 17.5 1.0
OD2 A:ASP45 4.2 15.2 1.0
CG A:ASP45 4.3 17.1 1.0
C16 A:XC8201 4.3 16.4 1.0
OD1 A:ASP45 4.3 18.2 1.0
H321 A:XC8201 4.4 30.0 1.0
H281 A:XC8201 4.5 25.4 1.0
C18 A:XC8201 4.7 21.7 1.0
HB3 A:ASP45 4.7 19.7 1.0
C31 A:XC8201 4.8 23.3 1.0
C29 A:XC8201 4.8 21.2 1.0

Fluorine binding site 2 out of 8 in 8usm

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Fluorine binding site 2 out of 8 in the Fmlh Lectin Domain UTI89 - AM4085


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Fmlh Lectin Domain UTI89 - AM4085 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:31.0
occ:1.00
 F23 A:XC8201 0.0 31.0 1.0
C21 A:XC8201 1.4 27.8 1.0
F22 A:XC8201 2.2 31.3 1.0
F24 A:XC8201 2.3 28.9 1.0
H191 A:XC8201 2.3 25.1 1.0
C20 A:XC8201 2.4 18.7 1.0
C19 A:XC8201 2.7 20.9 1.0
C25 A:XC8201 3.7 18.2 1.0
C18 A:XC8201 4.1 21.7 1.0
C26 A:XC8201 4.4 22.0 1.0
H181 A:XC8201 4.6 26.1 1.0
C16 A:XC8201 4.8 16.4 1.0
H271 A:XC8201 4.9 25.6 1.0
C27 A:XC8201 5.0 21.4 1.0

Fluorine binding site 3 out of 8 in 8usm

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Fluorine binding site 3 out of 8 in the Fmlh Lectin Domain UTI89 - AM4085


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Fmlh Lectin Domain UTI89 - AM4085 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:28.9
occ:1.00
 F24 A:XC8201 0.0 28.9 1.0
C21 A:XC8201 1.4 27.8 1.0
F22 A:XC8201 2.2 31.3 1.0
F23 A:XC8201 2.3 31.0 1.0
C20 A:XC8201 2.4 18.7 1.0
C25 A:XC8201 2.9 18.2 1.0
C26 A:XC8201 3.0 22.0 1.0
H321 A:XC8201 3.2 30.0 1.0
C32 A:XC8201 3.2 25.0 1.0
C19 A:XC8201 3.5 20.9 1.0
H191 A:XC8201 3.7 25.1 1.0
C27 A:XC8201 3.8 21.4 1.0
C31 A:XC8201 4.1 23.3 1.0
H271 A:XC8201 4.2 25.6 1.0
C16 A:XC8201 4.3 16.4 1.0
H311 A:XC8201 4.6 28.0 1.0
C28 A:XC8201 4.6 21.2 1.0
C18 A:XC8201 4.6 21.7 1.0
C29 A:XC8201 4.7 21.2 1.0
C17 A:XC8201 5.0 17.7 1.0

Fluorine binding site 4 out of 8 in 8usm

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Fluorine binding site 4 out of 8 in the Fmlh Lectin Domain UTI89 - AM4085


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Fmlh Lectin Domain UTI89 - AM4085 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:24.8
occ:1.00
 F30 A:XC8201 0.0 24.8 1.0
C29 A:XC8201 1.4 21.2 1.0
C28 A:XC8201 2.4 21.2 1.0
C31 A:XC8201 2.4 23.3 1.0
H281 A:XC8201 2.6 25.4 1.0
H311 A:XC8201 2.6 28.0 1.0
HA3 A:GLY12 2.9 18.7 1.0
CZ A:ARG142 3.2 29.3 1.0
NH1 A:ARG142 3.3 28.2 1.0
NH2 A:ARG142 3.5 26.5 1.0
O A:GLY12 3.5 15.7 1.0
HH12 A:ARG142 3.6 33.9 1.0
NE A:ARG142 3.6 22.0 1.0
HH11 A:ARG142 3.6 33.9 1.0
HH22 A:ARG142 3.7 31.8 1.0
CA A:GLY12 3.7 15.6 1.0
C27 A:XC8201 3.7 21.4 1.0
C32 A:XC8201 3.7 25.0 1.0
HD2 A:ARG142 3.7 23.4 1.0
HH21 A:ARG142 3.8 31.8 1.0
HA2 A:GLY12 3.8 18.7 1.0
C A:GLY12 3.8 14.6 1.0
O A:HOH305 3.8 14.4 1.0
HE A:ARG142 3.9 26.4 1.0
CD A:ARG142 4.1 19.5 1.0
C26 A:XC8201 4.2 22.0 1.0
O A:HOH315 4.2 15.4 1.0
HG3 A:ARG142 4.2 21.6 1.0
O03 A:XC8201 4.4 15.6 1.0
H271 A:XC8201 4.4 25.6 1.0
H321 A:XC8201 4.4 30.0 1.0
HB2 A:ALA13 4.5 20.0 1.0
CG A:ARG142 4.7 18.0 1.0
O A:PHE1 4.8 17.4 1.0
N A:ALA13 4.9 15.5 1.0
N A:GLY12 4.9 16.8 1.0
HD3 A:ARG142 5.0 23.4 1.0
HB3 A:ALA13 5.0 20.0 1.0

Fluorine binding site 5 out of 8 in 8usm

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Fluorine binding site 5 out of 8 in the Fmlh Lectin Domain UTI89 - AM4085


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Fmlh Lectin Domain UTI89 - AM4085 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:27.1
occ:1.00
 F22 B:XC8201 0.0 27.1 1.0
C21 B:XC8201 1.4 20.9 1.0
F24 B:XC8201 2.2 25.0 1.0
F23 B:XC8201 2.2 24.7 1.0
C20 B:XC8201 2.4 16.3 1.0
H271 B:XC8201 3.0 16.9 1.0
C25 B:XC8201 3.0 16.7 1.0
C26 B:XC8201 3.0 20.1 1.0
C27 B:XC8201 3.1 14.1 1.0
C19 B:XC8201 3.5 18.2 1.0
H191 B:XC8201 3.6 21.9 1.0
O B:HOH315 3.7 22.8 1.0
C32 B:XC8201 4.0 21.3 1.0
C28 B:XC8201 4.0 16.0 1.0
HG B:SER2 4.0 18.1 1.0
OG B:SER2 4.0 15.1 1.0
OD1 B:ASP45 4.3 13.1 1.0
C16 B:XC8201 4.3 14.4 1.0
H321 B:XC8201 4.4 25.5 1.0
H281 B:XC8201 4.4 19.2 1.0
CG B:ASP45 4.5 15.0 1.0
OD2 B:ASP45 4.6 16.2 1.0
C18 B:XC8201 4.7 18.0 1.0
C31 B:XC8201 4.7 18.4 1.0
C29 B:XC8201 4.7 18.4 1.0
C17 B:XC8201 5.0 15.2 1.0

Fluorine binding site 6 out of 8 in 8usm

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Fluorine binding site 6 out of 8 in the Fmlh Lectin Domain UTI89 - AM4085


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Fmlh Lectin Domain UTI89 - AM4085 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:24.7
occ:1.00
 F23 B:XC8201 0.0 24.7 1.0
C21 B:XC8201 1.4 20.9 1.0
F22 B:XC8201 2.2 27.1 1.0
F24 B:XC8201 2.3 25.0 1.0
H191 B:XC8201 2.3 21.9 1.0
C20 B:XC8201 2.4 16.3 1.0
C19 B:XC8201 2.7 18.2 1.0
C25 B:XC8201 3.7 16.7 1.0
C18 B:XC8201 4.1 18.0 1.0
C26 B:XC8201 4.4 20.1 1.0
H181 B:XC8201 4.6 21.6 1.0
C16 B:XC8201 4.8 14.4 1.0
H271 B:XC8201 4.9 16.9 1.0
C27 B:XC8201 4.9 14.1 1.0
C17 B:XC8201 5.0 15.2 1.0

Fluorine binding site 7 out of 8 in 8usm

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Fluorine binding site 7 out of 8 in the Fmlh Lectin Domain UTI89 - AM4085


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Fmlh Lectin Domain UTI89 - AM4085 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:25.0
occ:1.00
 F24 B:XC8201 0.0 25.0 1.0
C21 B:XC8201 1.4 20.9 1.0
F22 B:XC8201 2.2 27.1 1.0
F23 B:XC8201 2.3 24.7 1.0
C20 B:XC8201 2.4 16.3 1.0
C25 B:XC8201 2.9 16.7 1.0
C26 B:XC8201 3.0 20.1 1.0
H321 B:XC8201 3.1 25.5 1.0
C32 B:XC8201 3.1 21.3 1.0
C19 B:XC8201 3.5 18.2 1.0
H191 B:XC8201 3.7 21.9 1.0
C27 B:XC8201 3.8 14.1 1.0
C31 B:XC8201 4.0 18.4 1.0
H271 B:XC8201 4.2 16.9 1.0
C16 B:XC8201 4.3 14.4 1.0
H311 B:XC8201 4.5 22.1 1.0
C28 B:XC8201 4.6 16.0 1.0
C29 B:XC8201 4.6 18.4 1.0
C18 B:XC8201 4.7 18.0 1.0
C17 B:XC8201 5.0 15.2 1.0

Fluorine binding site 8 out of 8 in 8usm

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Fluorine binding site 8 out of 8 in the Fmlh Lectin Domain UTI89 - AM4085


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Fmlh Lectin Domain UTI89 - AM4085 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:22.9
occ:1.00
 F30 B:XC8201 0.0 22.9 1.0
C29 B:XC8201 1.4 18.4 1.0
C31 B:XC8201 2.4 18.4 1.0
C28 B:XC8201 2.4 16.0 1.0
H311 B:XC8201 2.6 22.1 1.0
H281 B:XC8201 2.6 19.2 1.0
HA3 B:GLY12 2.9 15.8 1.0
CZ B:ARG142 3.3 32.9 1.0
NE B:ARG142 3.5 23.9 1.0
O B:GLY12 3.5 13.7 1.0
NH1 B:ARG142 3.5 28.4 1.0
NH2 B:ARG142 3.5 26.1 1.0
CA B:GLY12 3.6 13.2 1.0
HD2 B:ARG142 3.6 21.6 1.0
C32 B:XC8201 3.7 21.3 1.0
C27 B:XC8201 3.7 14.1 1.0
HE B:ARG142 3.7 28.7 1.0
HH11 B:ARG142 3.8 34.1 1.0
HH21 B:ARG142 3.8 31.4 1.0
HH12 B:ARG142 3.8 34.1 1.0
C B:GLY12 3.8 13.8 1.0
HH22 B:ARG142 3.8 31.4 1.0
HA2 B:GLY12 3.8 15.8 1.0
O B:HOH313 3.9 15.5 1.0
CD B:ARG142 4.1 18.0 1.0
HG3 B:ARG142 4.1 17.1 1.0
O B:HOH326 4.1 13.1 1.0
C26 B:XC8201 4.2 20.1 1.0
O03 B:XC8201 4.3 16.5 1.0
H321 B:XC8201 4.4 25.5 1.0
H271 B:XC8201 4.4 16.9 1.0
HB2 B:ALA13 4.5 16.1 1.0
CG B:ARG142 4.7 14.2 1.0
N B:ALA13 4.8 13.0 1.0
O B:PHE1 4.8 14.8 1.0
N B:GLY12 4.9 14.7 1.0
HD3 B:ARG142 4.9 21.6 1.0

Reference:

A.R.Maddirala, J.S.Pinkner, K.Tamadonfar, D.Sanick, S.J.Hultgren, J.W.Janetka. Discovery of Orally Bioavailable Fmlh Lectin Antagonists As Treatment For Urinary Tract Infections. J.Med.Chem. 2024.
ISSN: ISSN 0022-2623
PubMed: 38308631
DOI: 10.1021/ACS.JMEDCHEM.3C02128
Page generated: Sat Aug 3 01:09:43 2024

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