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Manganese in PDB 4bul: Novel Hydroxyl Tricyclics (E.G. GSK966587) As Potent Inhibitors of Bacterial Type Iia Topoisomerases

Enzymatic activity of Novel Hydroxyl Tricyclics (E.G. GSK966587) As Potent Inhibitors of Bacterial Type Iia Topoisomerases

All present enzymatic activity of Novel Hydroxyl Tricyclics (E.G. GSK966587) As Potent Inhibitors of Bacterial Type Iia Topoisomerases:
5.99.1.3;

Protein crystallography data

The structure of Novel Hydroxyl Tricyclics (E.G. GSK966587) As Potent Inhibitors of Bacterial Type Iia Topoisomerases, PDB code: 4bul was solved by T.J.Miles, A.J.Hennessy, B.Bax, G.Brooks, B.S.Brown, P.Brown, N.Cailleau, D.Chen, S.Dabbs, D.T.Davies, J.M.Esken, I.Giordano, J.L.Hoover, J.Huang, G.E.Jones, S.K.K.Sukmar, C.Spitzfaden, R.E.Markwell, E.A.Minthorn, S.Rittenhouse, M.N.Gwynn, N.D.Pearson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.79 / 2.60
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 93.871, 93.871, 416.439, 90.00, 90.00, 120.00
R / Rfree (%) 14.4 / 18.3

Other elements in 4bul:

The structure of Novel Hydroxyl Tricyclics (E.G. GSK966587) As Potent Inhibitors of Bacterial Type Iia Topoisomerases also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Manganese Binding Sites:

The binding sites of Manganese atom in the Novel Hydroxyl Tricyclics (E.G. GSK966587) As Potent Inhibitors of Bacterial Type Iia Topoisomerases (pdb code 4bul). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 4 binding sites of Manganese where determined in the Novel Hydroxyl Tricyclics (E.G. GSK966587) As Potent Inhibitors of Bacterial Type Iia Topoisomerases, PDB code: 4bul:
Jump to Manganese binding site number: 1; 2; 3; 4;

Manganese binding site 1 out of 4 in 4bul

Go back to Manganese Binding Sites List in 4bul
Manganese binding site 1 out of 4 in the Novel Hydroxyl Tricyclics (E.G. GSK966587) As Potent Inhibitors of Bacterial Type Iia Topoisomerases


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Novel Hydroxyl Tricyclics (E.G. GSK966587) As Potent Inhibitors of Bacterial Type Iia Topoisomerases within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn2492

b:55.9
occ:1.00
 O A:HOH2191 2.4 36.8 1.0
O A:THR1325 2.5 41.0 1.0
O A:HOH2192 2.6 37.9 1.0
O A:TYR1322 2.6 42.7 1.0
O A:GLN1328 2.7 38.2 1.0
C A:THR1325 3.5 42.0 1.0
O A:LYS1323 3.6 50.5 1.0
C A:TYR1322 3.7 42.6 1.0
C A:LYS1323 3.8 48.1 1.0
C A:GLN1328 3.8 38.0 1.0
N A:THR1325 3.9 43.7 1.0
CA A:LYS1323 4.1 47.8 1.0
CA A:THR1325 4.3 43.0 1.0
N A:GLN1328 4.3 38.4 1.0
N A:LYS1323 4.3 45.0 1.0
N A:GLN1324 4.3 46.6 1.0
CB A:GLN1328 4.4 38.6 1.0
CA A:GLN1328 4.4 38.1 1.0
O A:HOH2161 4.4 53.0 1.0
N A:PRO1326 4.4 41.8 1.0
CA A:PRO1326 4.6 40.6 1.0
C A:GLN1324 4.6 46.3 1.0
CA A:TYR1322 4.8 40.3 1.0
C A:PRO1326 4.9 39.1 1.0
O A:LEU1321 4.9 41.4 1.0
CA A:GLN1324 4.9 47.7 1.0
CG A:GLN1328 4.9 37.8 1.0
N A:THR1329 4.9 38.5 1.0

Manganese binding site 2 out of 4 in 4bul

Go back to Manganese Binding Sites List in 4bul
Manganese binding site 2 out of 4 in the Novel Hydroxyl Tricyclics (E.G. GSK966587) As Potent Inhibitors of Bacterial Type Iia Topoisomerases


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Novel Hydroxyl Tricyclics (E.G. GSK966587) As Potent Inhibitors of Bacterial Type Iia Topoisomerases within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn2493

b:34.3
occ:1.00
 OD2 A:ASP508 2.1 34.0 1.0
O A:HOH2030 2.1 22.0 1.0
O A:HOH2004 2.1 25.6 1.0
OE1 A:GLU435 2.2 35.5 1.0
OP1 E:DG9 2.3 32.3 0.5
OP1 H:DG9 2.4 34.6 0.5
O3' H:DG8 2.7 33.0 0.5
O3' E:DT8 2.7 31.4 0.5
P E:DG9 3.0 31.4 0.5
CG A:ASP508 3.1 34.0 1.0
P H:DG9 3.1 33.1 0.5
CD A:GLU435 3.1 34.7 1.0
CB A:ASP508 3.5 33.6 1.0
OE2 A:GLU435 3.5 35.1 1.0
O A:HOH2029 3.6 32.5 1.0
C3' H:DG8 3.9 32.6 0.5
C3' E:DT8 4.0 31.3 0.5
OD2 A:ASP510 4.1 40.1 1.0
OP2 E:DG9 4.1 31.0 0.5
O5' E:DG9 4.1 32.5 0.5
O5' H:DG9 4.2 34.1 0.5
OD1 A:ASP508 4.2 33.8 1.0
OP2 H:DG9 4.2 32.3 0.5
C4' H:DG8 4.3 32.6 0.5
CG A:GLU435 4.4 32.9 1.0
C4' E:DT8 4.4 31.3 0.5
C5' E:DG9 4.4 33.5 0.5
O A:LYS581 4.5 47.6 1.0
C5' H:DG9 4.5 35.4 0.5
OD1 A:ASP510 4.5 35.6 1.0
CB A:GLU435 4.5 32.6 1.0
C2' H:DG8 4.6 33.1 0.5
C2' E:DT8 4.7 31.8 0.5
CG A:ASP510 4.7 38.1 1.0
CZ C:PHE1123 4.7 41.0 1.0
CA A:ASP508 4.9 34.4 1.0
C5' H:DG8 4.9 32.1 0.5
C5' E:DT8 4.9 30.9 0.5

Manganese binding site 3 out of 4 in 4bul

Go back to Manganese Binding Sites List in 4bul
Manganese binding site 3 out of 4 in the Novel Hydroxyl Tricyclics (E.G. GSK966587) As Potent Inhibitors of Bacterial Type Iia Topoisomerases


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Novel Hydroxyl Tricyclics (E.G. GSK966587) As Potent Inhibitors of Bacterial Type Iia Topoisomerases within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mn2491

b:34.8
occ:1.00
 OE1 C:GLU435 1.9 35.0 1.0
O C:HOH2016 2.0 36.1 1.0
O C:HOH2005 2.3 32.0 1.0
OD2 C:ASP508 2.3 36.4 1.0
OP1 F:DG9 2.5 34.9 0.5
OP1 G:DG9 2.6 36.5 0.5
O3' F:DG8 2.6 34.5 0.5
O3' G:DT8 2.7 34.9 0.5
CD C:GLU435 2.8 35.6 1.0
P F:DG9 3.1 34.3 0.5
OE2 C:GLU435 3.2 36.0 1.0
P G:DG9 3.2 35.3 0.5
CG C:ASP508 3.3 35.0 1.0
CB C:ASP508 3.5 34.1 1.0
C3' F:DG8 3.8 33.7 0.5
O C:HOH2017 3.8 34.0 1.0
C3' G:DT8 4.0 33.6 0.5
C4' F:DG8 4.0 33.3 0.5
OP2 F:DG9 4.1 33.5 0.5
CG C:GLU435 4.1 34.9 1.0
OP2 G:DG9 4.3 34.1 0.5
O5' G:DG9 4.3 35.7 0.5
C4' G:DT8 4.3 33.2 0.5
O5' F:DG9 4.3 34.8 0.5
CB C:GLU435 4.3 34.9 1.0
OD2 C:ASP510 4.4 40.7 1.0
O C:LYS581 4.4 44.8 1.0
OD1 C:ASP508 4.4 33.9 1.0
C5' G:DG9 4.4 37.5 0.5
C5' F:DG8 4.4 33.0 0.5
OD1 C:ASP510 4.5 42.2 1.0
C5' F:DG9 4.5 35.9 0.5
C2' F:DG8 4.6 34.1 0.5
C2' G:DT8 4.6 34.2 0.5
CG C:ASP510 4.8 39.5 1.0
C5' G:DT8 4.9 32.6 0.5
CZ A:PHE1123 4.9 35.9 1.0
CA C:ASP508 4.9 34.8 1.0

Manganese binding site 4 out of 4 in 4bul

Go back to Manganese Binding Sites List in 4bul
Manganese binding site 4 out of 4 in the Novel Hydroxyl Tricyclics (E.G. GSK966587) As Potent Inhibitors of Bacterial Type Iia Topoisomerases


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of Novel Hydroxyl Tricyclics (E.G. GSK966587) As Potent Inhibitors of Bacterial Type Iia Topoisomerases within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Mn1021

b:64.5
occ:1.00
 O5' E:DT1 3.2 48.6 0.5
O5' H:DA1 3.4 50.2 0.5
C5' E:DT1 3.7 49.2 0.5
C5' H:DA1 4.1 50.0 0.5
N7 E:DG2 4.5 63.5 0.5
N7 H:DG2 4.5 65.5 0.5
C8 H:DA1 4.8 46.6 0.5
C3' E:DT1 4.9 46.1 0.5
C4' E:DT1 4.9 47.3 0.5

Reference:

T.J.Miles, A.J.Hennessy, B.Bax, G.Brooks, B.S.Brown, P.Brown, N.Cailleau, D.Chen, S.Dabbs, D.T.Davies, J.M.Esken, I.Giordano, J.L.Hoover, J.Huang, G.E.Jones, S.K.Kusalakumari Sukmar, C.Spitzfaden, R.E.Markwell, E.A.Minthorn, S.Rittenhouse, M.N.Gwynn, N.D.Pearson. Novel Hydroxyl Tricyclics (E.G., GSK966587) As Potent Inhibitors of Bacterial Type Iia Topoisomerases. Bioorg.Med.Chem.Lett. V. 23 5437 2013.
ISSN: ISSN 0960-894X
PubMed: 23968823
DOI: 10.1016/J.BMCL.2013.07.013
Page generated: Tue Dec 15 04:18:34 2020

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