Magnesium in PDB 2xkk: Crystal Structure of Moxifloxacin, Dna, and A. Baumannii Topo IV (Pare-Parc Fusion Truncate)

The structure of Crystal Structure of Moxifloxacin, Dna, and A. Baumannii Topo IV (Pare-Parc Fusion Truncate), PDB code: 2xkk was solved by A.Wohlkonig, P.F.Chan, A.P.Fosberry, P.Homes, J.Huang, M.Kranz, V.R.Leydon, T.J.Miles, N.D.Pearson, R.L.Perera, A.J.Shillings, M.N.Gwynn, B.D.Bax, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.17 / 3.25
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	199.775, 95.566, 118.092, 90.00, 108.27, 90.00
R / Rfree (%)	19.4 / 27

The structure of Crystal Structure of Moxifloxacin, Dna, and A. Baumannii Topo IV (Pare-Parc Fusion Truncate) also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Magnesium atom in the Crystal Structure of Moxifloxacin, Dna, and A. Baumannii Topo IV (Pare-Parc Fusion Truncate) (pdb code 2xkk). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Crystal Structure of Moxifloxacin, Dna, and A. Baumannii Topo IV (Pare-Parc Fusion Truncate), PDB code: 2xkk:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Crystal Structure of Moxifloxacin, Dna, and A. Baumannii Topo IV (Pare-Parc Fusion Truncate)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Moxifloxacin, Dna, and A. Baumannii Topo IV (Pare-Parc Fusion Truncate) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1504 b:0.2 occ:1.00 O02 F:MFX1100 2.0 0.5 1.0 O03 F:MFX1100 2.0 0.1 1.0 O F:HOH2003 2.0 99.4 1.0 O A:HOH2003 2.0 0.3 1.0 O F:HOH2005 2.1 96.8 1.0 O F:HOH2004 2.1 0.5 1.0 C19 F:MFX1100 2.9 0.5 1.0 C20 F:MFX1100 3.0 0.7 1.0 C18 F:MFX1100 3.2 0.4 1.0 OG A:SER1084 3.9 0.1 1.0 O F:MFX1100 4.2 0.2 1.0 O4 E:DT15 4.2 0.4 1.0 C14 F:MFX1100 4.2 0.8 1.0 CB A:SER1084 4.4 0.9 1.0 O6 E:DG16 4.5 0.1 1.0 C16 F:MFX1100 4.6 1.0 1.0 OE2 A:GLU1088 4.6 0.2 1.0 C17 F:MFX1100 4.7 0.9 1.0 C7 E:DT15 4.8 0.2 1.0

Magnesium binding site 2 out of 4 in the Crystal Structure of Moxifloxacin, Dna, and A. Baumannii Topo IV (Pare-Parc Fusion Truncate)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Moxifloxacin, Dna, and A. Baumannii Topo IV (Pare-Parc Fusion Truncate) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg2487 b:0.7 occ:1.00 O E:HOH2001 2.0 0.1 1.0 OD2 A:ASP467 2.0 1.0 1.0 O A:HOH2001 2.0 0.4 1.0 OD2 A:ASP469 2.1 0.2 1.0 O A:HOH2002 2.1 0.7 1.0 CG A:ASP467 3.1 0.4 1.0 CG A:ASP469 3.2 0.1 1.0 OD1 A:ASP469 3.6 0.1 1.0 CB A:ASP467 3.8 0.7 1.0 OD1 A:ASP467 4.0 0.9 1.0 OP1 E:DT15 4.2 0.3 1.0 O A:LYS540 4.3 0.9 1.0 CB A:ASP469 4.5 0.2 1.0 OE1 A:GLU395 4.6 0.7 1.0 C5' E:DT15 4.7 0.7 1.0

Magnesium binding site 3 out of 4 in the Crystal Structure of Moxifloxacin, Dna, and A. Baumannii Topo IV (Pare-Parc Fusion Truncate)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of Moxifloxacin, Dna, and A. Baumannii Topo IV (Pare-Parc Fusion Truncate) within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg1504 b:89.9 occ:1.00 O02 E:MFX1100 1.9 0.5 1.0 O03 E:MFX1100 2.0 0.6 1.0 O E:HOH2003 2.0 85.1 1.0 O C:HOH2014 2.0 0.4 1.0 O F:HOH2001 2.1 0.2 1.0 O E:HOH2004 2.1 91.7 1.0 C19 E:MFX1100 2.9 0.9 1.0 C20 E:MFX1100 3.1 0.7 1.0 C18 E:MFX1100 3.4 0.8 1.0 OG C:SER1084 4.0 85.8 1.0 C14 E:MFX1100 4.2 0.1 1.0 O E:MFX1100 4.2 0.4 1.0 O4 F:DT15 4.3 0.6 1.0 C17 E:MFX1100 4.4 0.8 1.0 N6 F:DA16 4.5 93.6 1.0 CB C:SER1084 4.5 84.8 1.0 C7 F:DT15 4.6 0.3 1.0 C16 E:MFX1100 4.7 0.8 1.0 OE2 C:GLU1088 4.9 0.1 1.0

Magnesium binding site 4 out of 4 in the Crystal Structure of Moxifloxacin, Dna, and A. Baumannii Topo IV (Pare-Parc Fusion Truncate)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of Moxifloxacin, Dna, and A. Baumannii Topo IV (Pare-Parc Fusion Truncate) within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg2488 b:75.9 occ:1.00 O C:HOH2009 2.0 90.3 1.0 OD2 C:ASP469 2.1 96.4 1.0 O C:HOH2002 2.1 0.5 1.0 O C:HOH2006 2.1 94.7 1.0 OD2 C:ASP467 2.1 0.1 1.0 CG C:ASP469 2.8 93.1 1.0 OD1 C:ASP469 2.8 96.2 1.0 CG C:ASP467 3.1 0.9 1.0 CB C:ASP467 3.3 98.5 1.0 OE1 C:GLU395 3.7 99.2 1.0 OP1 F:DT15 4.1 86.3 1.0 CB C:ASP469 4.2 87.8 1.0 OD1 C:ASP467 4.2 0.4 1.0 N C:GLY472 4.5 95.7 1.0 CD C:GLU395 4.5 96.4 1.0 CB C:ASP471 4.7 99.0 1.0 OE2 C:GLU395 4.7 98.9 1.0 O C:HOH2008 4.8 97.3 1.0 O C:LYS540 4.8 0.6 1.0 C5' F:DT15 4.8 88.8 1.0 CA C:ASP467 4.8 90.7 1.0 CA C:GLY472 5.0 93.2 1.0

A.Wohlkonig, P.F.Chan, A.P.Fosberry, P.Homes, J.Huang, M.Kranz, V.R.Leydon, T.J.Miles, N.D.Pearson, R.L.Perera, A.J.Shillings, M.N.Gwynn, B.D.Bax. Structural Basis of Quinolone Inhibition of Type Iia Topoisomerases and Target-Mediated Resistance Nat.Struct.Mol.Biol. V. 17 1152 2010.
ISSN: ISSN 1545-9993
PubMed: 20802486
DOI: 10.1038/NSMB.1892