Fluorine in PDB 7zlu: Catalytic Domain of Udp-Glucose Glycoprotein Glucosyltransferase From Chaetomium Thermophilum in Complex with Udp-2-Deoxy-2-Fluoro-D- Glucose

The structure of Catalytic Domain of Udp-Glucose Glycoprotein Glucosyltransferase From Chaetomium Thermophilum in Complex with Udp-2-Deoxy-2-Fluoro-D- Glucose, PDB code: 7zlu was solved by P.Roversi, N.Zitzmann, Y.Bayo, R.Ibba, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.16 / 2.05
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	68.159, 72.316, 72.393, 110.48, 108.33, 108.26
R / Rfree (%)	22.6 / 27

The structure of Catalytic Domain of Udp-Glucose Glycoprotein Glucosyltransferase From Chaetomium Thermophilum in Complex with Udp-2-Deoxy-2-Fluoro-D- Glucose also contains other interesting chemical elements:

Calcium

(Ca)

3 atoms

The binding sites of Fluorine atom in the Catalytic Domain of Udp-Glucose Glycoprotein Glucosyltransferase From Chaetomium Thermophilum in Complex with Udp-2-Deoxy-2-Fluoro-D- Glucose (pdb code 7zlu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Catalytic Domain of Udp-Glucose Glycoprotein Glucosyltransferase From Chaetomium Thermophilum in Complex with Udp-2-Deoxy-2-Fluoro-D- Glucose, PDB code: 7zlu:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Catalytic Domain of Udp-Glucose Glycoprotein Glucosyltransferase From Chaetomium Thermophilum in Complex with Udp-2-Deoxy-2-Fluoro-D- Glucose


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Catalytic Domain of Udp-Glucose Glycoprotein Glucosyltransferase From Chaetomium Thermophilum in Complex with Udp-2-Deoxy-2-Fluoro-D- Glucose within 5.0Å range: probe atom residue distance (Å) B Occ A:F1502 b:38.4 occ:1.00 F1 A:U2F1502 0.0 38.4 1.0 C2 A:U2F1502 1.4 37.8 1.0 C1 A:U2F1502 2.4 38.2 1.0 C3 A:U2F1502 2.4 37.0 1.0 CA A:CA1503 2.6 26.0 1.0 O1 A:U2F1502 2.7 38.1 1.0 OD2 A:ASP1435 2.7 30.4 1.0 O3 A:U2F1502 2.8 36.4 1.0 O2B A:U2F1502 3.0 36.8 1.0 OD2 A:ASP1302 3.2 29.6 1.0 OD1 A:ASP1435 3.2 28.1 1.0 PB A:U2F1502 3.3 38.2 1.0 CG A:ASP1435 3.3 28.1 1.0 O5 A:U2F1502 3.6 38.5 1.0 C4 A:U2F1502 3.7 37.1 1.0 CB A:ALA1360 3.8 23.3 1.0 O1B A:U2F1502 4.1 37.9 1.0 CB A:CYS1437 4.1 31.7 1.0 C5 A:U2F1502 4.2 37.9 1.0 CG A:ASP1302 4.4 29.6 1.0 O A:HOH1636 4.4 32.5 1.0 CA A:ALA1360 4.5 22.7 1.0 CA A:CYS1437 4.6 30.8 1.0 O3A A:U2F1502 4.7 40.3 1.0 O4 A:U2F1502 4.7 37.3 1.0 OD2 A:ASP1304 4.8 32.8 1.0 CB A:ASP1435 4.8 24.9 1.0 OD1 A:ASP1304 4.9 28.0 1.0 O A:HOH1655 4.9 36.0 1.0 CD1 A:ILE1358 4.9 25.2 1.0 N A:ALA1360 5.0 22.3 1.0

Fluorine binding site 2 out of 3 in the Catalytic Domain of Udp-Glucose Glycoprotein Glucosyltransferase From Chaetomium Thermophilum in Complex with Udp-2-Deoxy-2-Fluoro-D- Glucose


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Catalytic Domain of Udp-Glucose Glycoprotein Glucosyltransferase From Chaetomium Thermophilum in Complex with Udp-2-Deoxy-2-Fluoro-D- Glucose within 5.0Å range: probe atom residue distance (Å) B Occ B:F1501 b:34.3 occ:1.00 F1 B:U2F1501 0.0 34.3 1.0 C2 B:U2F1501 1.4 34.5 1.0 C1 B:U2F1501 2.4 34.5 1.0 C3 B:U2F1501 2.4 34.4 1.0 CA B:CA1503 2.7 26.4 1.0 O1 B:U2F1501 2.7 34.6 1.0 OD2 B:ASP1435 2.8 28.6 1.0 O3 B:U2F1501 2.9 35.0 1.0 OD1 B:ASP1435 3.2 23.7 1.0 O2B B:U2F1501 3.2 34.1 1.0 OD2 B:ASP1302 3.2 33.9 1.0 CG B:ASP1435 3.4 25.6 1.0 PB B:U2F1501 3.5 35.1 1.0 O5 B:U2F1501 3.6 34.1 1.0 C4 B:U2F1501 3.7 33.6 1.0 CB B:ALA1360 3.8 22.7 1.0 O1B B:U2F1501 4.0 35.0 1.0 CB B:CYS1437 4.1 30.4 1.0 C5 B:U2F1501 4.2 33.6 1.0 O B:HOH1639 4.5 48.8 1.0 CG B:ASP1302 4.5 33.4 1.0 CA B:CYS1437 4.5 29.7 1.0 CA B:ALA1360 4.6 22.0 1.0 O4 B:U2F1501 4.8 33.1 1.0 OD2 B:ASP1304 4.8 36.7 1.0 CB B:ASP1435 4.8 22.9 1.0 O3A B:U2F1501 4.9 37.1 1.0 OD1 B:ASP1304 4.9 32.5 1.0 CD1 B:ILE1358 4.9 25.9 1.0 N B:CYS1437 5.0 29.0 1.0

Fluorine binding site 3 out of 3 in the Catalytic Domain of Udp-Glucose Glycoprotein Glucosyltransferase From Chaetomium Thermophilum in Complex with Udp-2-Deoxy-2-Fluoro-D- Glucose


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Catalytic Domain of Udp-Glucose Glycoprotein Glucosyltransferase From Chaetomium Thermophilum in Complex with Udp-2-Deoxy-2-Fluoro-D- Glucose within 5.0Å range: probe atom residue distance (Å) B Occ C:F1501 b:37.7 occ:1.00 F1 C:U2F1501 0.0 37.7 1.0 C2 C:U2F1501 1.4 37.4 1.0 C1 C:U2F1501 2.4 37.3 1.0 C3 C:U2F1501 2.4 37.2 1.0 CA C:CA1503 2.8 28.0 1.0 O1 C:U2F1501 2.8 36.9 1.0 O3 C:U2F1501 2.9 37.1 1.0 OD2 C:ASP1435 2.9 29.4 1.0 O2B C:U2F1501 3.1 35.5 1.0 OD2 C:ASP1302 3.2 33.9 1.0 OD1 C:ASP1435 3.2 26.2 1.0 CG C:ASP1435 3.5 26.5 1.0 PB C:U2F1501 3.5 36.7 1.0 O5 C:U2F1501 3.6 37.6 1.0 CB C:ALA1360 3.7 21.2 1.0 C4 C:U2F1501 3.7 37.0 1.0 O1B C:U2F1501 4.0 36.5 1.0 CB C:CYS1437 4.2 33.4 1.0 C5 C:U2F1501 4.2 37.3 1.0 CA C:ALA1360 4.3 20.9 1.0 CG C:ASP1302 4.4 32.6 1.0 O C:HOH1607 4.5 29.6 1.0 O C:HOH1670 4.6 31.6 1.0 O4 C:U2F1501 4.8 37.0 1.0 CA C:CYS1437 4.8 32.4 1.0 CD1 C:ILE1358 4.8 23.2 1.0 N C:ALA1360 4.8 22.1 1.0 O3A C:U2F1501 4.9 38.0 1.0 CB C:ASP1435 4.9 21.3 1.0 OD1 C:ASP1304 5.0 38.2 1.0

A.T.Caputo, R.Ibba, J.D.Le Cornu, B.Darlot, M.Hensen, C.B.Lipp, G.Marciano, S.Vasiljevic, P.Roversi, N.Zitzmann. A Quinolin-8-Ol Sub-Millimolar Inhibitor of Uggt, the Er Glycoprotein Quality Control Checkpoint To Be Published.