Magnesium in PDB 2br4: Cmci-D160 Mg-Sam

The structure of Cmci-D160 Mg-Sam, PDB code: 2br4 was solved by L.M.Oster, D.R.Lester, A.Terwisscha Van Scheltinga, M.Svenda, C.Genereux, I.Andersson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.30 / 2.59
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	91.541, 102.364, 181.905, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 26.1

The binding sites of Magnesium atom in the Cmci-D160 Mg-Sam (pdb code 2br4). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 6 binding sites of Magnesium where determined in the Cmci-D160 Mg-Sam, PDB code: 2br4:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6;

Magnesium binding site 1 out of 6 in the Cmci-D160 Mg-Sam


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Cmci-D160 Mg-Sam within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg300 b:95.5 occ:1.00 OD2 A:ASP187 2.4 25.0 1.0 OD1 A:ASP160 2.6 24.2 1.0 O A:HOH2022 3.2 55.4 1.0 CE1 A:HIS162 3.4 28.5 1.0 NE2 A:HIS162 3.6 28.8 1.0 CG A:ASP187 3.6 22.4 1.0 O A:HOH2043 3.6 71.2 1.0 O1 A:P4C500 3.8 72.1 1.0 CG A:ASP160 3.8 25.3 1.0 OE1 A:GLU186 4.2 19.0 1.0 O A:ASP160 4.3 26.8 1.0 CB A:GLU186 4.3 19.6 1.0 C2 A:P4C500 4.3 72.6 1.0 OD1 A:ASP187 4.4 25.6 1.0 CB A:ASP187 4.5 21.6 1.0 CB A:ASP160 4.5 26.0 1.0 CA A:ASP160 4.5 26.0 1.0 SD A:SAM301 4.6 91.5 1.0 ND1 A:HIS162 4.6 27.8 1.0 OD2 A:ASP160 4.7 27.0 1.0 CB A:SAM301 4.7 90.8 1.0 O A:GLU186 4.8 19.8 1.0 C A:ASP160 4.8 26.4 1.0 CD2 A:HIS162 4.9 27.4 1.0 C A:GLU186 4.9 19.9 1.0 C3 A:P4C500 4.9 72.6 1.0

Magnesium binding site 2 out of 6 in the Cmci-D160 Mg-Sam


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Cmci-D160 Mg-Sam within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg300 b:53.9 occ:1.00 OD2 B:ASP187 2.6 24.3 1.0 O B:HOH2029 2.8 39.5 1.0 O22 B:P4C500 2.8 59.1 1.0 OD2 B:ASP160 3.1 26.7 1.0 O B:HOH2086 3.2 49.1 1.0 NE2 B:HIS162 3.4 25.9 1.0 C21 B:P4C500 3.5 60.3 1.0 CG B:ASP187 3.6 22.1 1.0 CE1 B:HIS162 3.9 25.4 1.0 CG B:ASP160 4.3 25.5 1.0 OD1 B:ASP187 4.3 23.6 1.0 O B:ASP160 4.4 23.6 1.0 C20 B:P4C500 4.4 60.9 1.0 SD B:SAM301 4.4 67.0 1.0 CD2 B:HIS162 4.6 26.4 1.0 CB B:ASP187 4.6 21.5 1.0 CB B:ASP160 4.9 24.2 1.0 CB B:SAM301 5.0 67.4 1.0

Magnesium binding site 3 out of 6 in the Cmci-D160 Mg-Sam


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Cmci-D160 Mg-Sam within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg300 b:50.1 occ:1.00 OD2 C:ASP187 2.5 24.0 1.0 OE1 C:GLU186 2.9 19.3 1.0 CG C:ASP187 3.3 22.9 1.0 NE2 C:GLN223 3.3 13.8 1.0 OD1 C:ASP187 3.4 23.6 1.0 OD2 C:ASP160 3.4 31.6 1.0 CD C:GLN223 3.8 16.6 1.0 CB C:GLU186 3.9 20.3 1.0 CD C:GLU186 4.0 20.7 1.0 O C:LEU64 4.1 25.8 1.0 CG C:GLN223 4.1 17.6 1.0 OD1 C:ASP160 4.2 33.1 1.0 CB C:GLN223 4.2 18.4 1.0 CG C:ASP160 4.3 29.8 1.0 OE1 C:GLN223 4.5 15.4 1.0 CG C:GLU186 4.5 20.8 1.0 NZ C:LYS65 4.6 20.3 1.0 CB C:ASP187 4.7 22.1 1.0 OE2 C:GLU186 4.9 20.5 1.0

Magnesium binding site 4 out of 6 in the Cmci-D160 Mg-Sam


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Cmci-D160 Mg-Sam within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg300 b:79.3 occ:1.00 OD2 D:ASP187 2.1 26.4 1.0 OD2 D:ASP160 2.8 29.2 1.0 CG D:ASP187 3.1 24.3 1.0 OE1 D:GLU186 3.2 19.0 1.0 OD1 D:ASP187 3.3 24.1 1.0 NE2 D:GLN223 3.9 19.6 1.0 CG D:ASP160 4.0 28.5 1.0 CB D:GLU186 4.0 21.1 1.0 CD D:GLU186 4.3 20.8 1.0 CD D:GLN223 4.4 19.1 1.0 OD1 D:ASP160 4.4 31.9 1.0 CB D:ASP187 4.5 23.2 1.0 O D:LEU64 4.5 26.3 1.0 N D:SAM301 4.6 77.5 1.0 CG D:GLN223 4.7 19.6 1.0 O D:HOH2044 4.8 50.0 1.0 CG D:GLU186 4.8 20.8 1.0 CB D:GLN223 4.9 20.2 1.0 NZ D:LYS65 5.0 25.2 1.0

Magnesium binding site 5 out of 6 in the Cmci-D160 Mg-Sam


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Cmci-D160 Mg-Sam within 5.0Å range: probe atom residue distance (Å) B Occ E:Mg300 b:93.3 occ:1.00 OD2 E:ASP187 2.4 27.0 1.0 OD1 E:ASP160 3.0 26.8 1.0 CE E:SAM301 3.2 92.0 1.0 NE2 E:HIS162 3.2 28.9 1.0 CG E:ASP187 3.5 24.8 1.0 O22 A:P4C500 3.5 72.7 1.0 CE1 E:HIS162 4.0 28.4 1.0 C21 A:P4C500 4.0 72.8 1.0 CG E:ASP160 4.1 27.8 1.0 OD1 E:ASP187 4.3 25.7 1.0 CD2 E:HIS162 4.3 28.8 1.0 CB E:ASP187 4.3 23.9 1.0 O E:ASP160 4.3 27.3 1.0 OE1 E:GLU186 4.6 23.4 1.0 CB E:ASP160 4.6 27.0 1.0 CA E:ASP160 4.7 27.0 1.0 CB E:GLU186 4.7 22.2 1.0 C E:ASP160 4.8 27.1 1.0 C20 A:P4C500 5.0 73.0 1.0 SD E:SAM301 5.0 91.7 1.0

Magnesium binding site 6 out of 6 in the Cmci-D160 Mg-Sam


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of Cmci-D160 Mg-Sam within 5.0Å range: probe atom residue distance (Å) B Occ F:Mg300 b:91.3 occ:1.00 OD2 F:ASP187 2.8 24.5 1.0 OD1 F:ASP160 3.0 27.5 1.0 NE2 F:HIS162 3.2 33.6 1.0 CE F:SAM301 3.2 93.1 1.0 C2 D:P4C500 3.3 73.0 1.0 O1 D:P4C500 3.7 72.3 1.0 CG F:ASP187 3.8 23.8 1.0 C3 D:P4C500 4.0 73.3 1.0 CE1 F:HIS162 4.0 33.2 1.0 CG F:ASP160 4.1 28.5 1.0 CD2 F:HIS162 4.1 32.9 1.0 O F:ASP160 4.3 29.0 1.0 CB F:ASP187 4.4 23.7 1.0 CB F:ASP160 4.5 28.0 1.0 OD1 F:ASP187 4.6 24.6 1.0 CA F:ASP160 4.7 28.0 1.0 OE1 F:GLU186 4.9 20.2 1.0 SD F:SAM301 4.9 92.8 1.0

L.M.Oster, D.R.Lester, A.Terwisscha Van Scheltinga, M.Svenda, M.Van Lun, C.Genereux, I.Andersson. Insights Into Cephamycin Biosynthesis: the Crystal Structure of Cmci From Streptomyces Clavuligerus. J.Mol.Biol. V. 358 546 2006.
ISSN: ISSN 0022-2836
PubMed: 16527306
DOI: 10.1016/J.JMB.2006.02.004