Magnesium in PDB 8oo2: Chda Complex with Amido-Chelocardin

The structure of Chda Complex with Amido-Chelocardin, PDB code: 8oo2 was solved by J.Koehnke, A.Sikandar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.78 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.58, 82.78, 99.94, 90, 90, 90
R / Rfree (%)	17.4 / 21.3

The binding sites of Magnesium atom in the Chda Complex with Amido-Chelocardin (pdb code 8oo2). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Chda Complex with Amido-Chelocardin, PDB code: 8oo2:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Chda Complex with Amido-Chelocardin


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Chda Complex with Amido-Chelocardin within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg202 b:14.5 occ:1.00 O5 A:AV8201 1.9 19.9 1.0 H19 A:AV8201 2.0 22.1 1.0 O A:HOH354 2.0 17.7 1.0 O B:HOH335 2.1 16.4 1.0 O B:HOH305 2.1 18.1 1.0 O6 A:AV8201 2.1 18.3 1.0 HE2 A:HIS100 2.3 22.1 1.0 NE2 A:HIS100 2.7 18.3 1.0 C17 A:AV8201 3.0 21.1 1.0 C19 A:AV8201 3.3 21.1 1.0 CE1 A:HIS100 3.3 20.4 1.0 HE1 A:HIS100 3.5 24.6 1.0 CD2 A:HIS100 3.5 18.9 1.0 C18 A:AV8201 3.6 21.0 1.0 HG A:SER103 3.7 20.5 1.0 HD2 A:HIS100 3.8 22.9 1.0 O A:HOH364 3.9 18.6 1.0 OG A:SER103 4.0 16.9 1.0 OD2 B:ASP147 4.0 22.6 1.0 H20 A:AV8201 4.0 25.5 1.0 O A:SER103 4.0 20.7 1.0 OD1 B:ASP147 4.2 18.7 1.0 C20 A:AV8201 4.3 20.2 1.0 ND1 A:HIS100 4.3 16.5 1.0 O7 A:AV8201 4.3 21.1 1.0 C16 A:AV8201 4.4 22.4 1.0 CG A:HIS100 4.4 18.2 1.0 O4 A:AV8201 4.4 20.0 1.0 O A:HOH397 4.5 22.7 1.0 CG B:ASP147 4.5 22.1 1.0 C A:SER103 4.8 22.2 1.0 C21 A:AV8201 4.9 21.1 1.0 O A:HIS100 4.9 18.8 1.0 C8 A:AV8201 4.9 21.6 1.0 HD22 A:LEU142 4.9 25.8 1.0 HH11 A:ARG104 4.9 27.0 1.0 H A:SER103 4.9 23.4 1.0 O3 A:AV8201 5.0 19.5 1.0

Magnesium binding site 2 out of 2 in the Chda Complex with Amido-Chelocardin


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Chda Complex with Amido-Chelocardin within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg201 b:16.2 occ:1.00 H19 B:AV8202 2.0 24.7 1.0 O5 B:AV8202 2.0 18.4 1.0 O A:HOH329 2.0 18.8 1.0 O A:HOH312 2.1 20.4 1.0 O6 B:AV8202 2.1 20.5 1.0 NE2 B:HIS100 2.2 22.1 1.0 O B:HOH312 2.2 20.5 1.0 CE1 B:HIS100 3.0 23.0 1.0 C17 B:AV8202 3.1 20.8 1.0 HE1 B:HIS100 3.2 27.7 1.0 CD2 B:HIS100 3.2 21.7 1.0 C19 B:AV8202 3.3 22.9 1.0 HD2 B:HIS100 3.5 26.1 1.0 C18 B:AV8202 3.6 21.4 1.0 HG B:SER103 3.6 27.0 1.0 OG B:SER103 3.8 22.4 1.0 O B:HOH318 3.8 22.7 1.0 OD2 A:ASP147 3.9 22.7 1.0 O B:SER103 4.1 23.9 1.0 H20 B:AV8202 4.1 27.3 1.0 ND1 B:HIS100 4.2 21.6 1.0 C20 B:AV8202 4.2 22.3 1.0 CG B:HIS100 4.3 22.4 1.0 O7 B:AV8202 4.3 22.6 1.0 OD1 A:ASP147 4.3 21.9 1.0 C16 B:AV8202 4.4 23.0 1.0 O B:HOH380 4.4 24.3 1.0 O4 B:AV8202 4.4 23.7 1.0 CG A:ASP147 4.5 22.6 1.0 O3 B:AV8202 4.8 23.4 1.0 C B:SER103 4.8 27.2 1.0 H18 B:AV8202 4.9 28.6 1.0 C8 B:AV8202 4.9 22.6 1.0 C21 B:AV8202 4.9 23.5 1.0 HH11 B:ARG104 4.9 30.4 1.0 O B:HIS100 4.9 20.5 1.0 HD1 B:HIS100 4.9 26.0 1.0

A.Sikandar, A.Popoff, R.P.Jumde, A.Mandi, A.Kaur, W.A.M.Elgaher, L.Rosenberger, S.Huttel, R.Jansen, M.Hunter, J.Kohnke, A.K.H.Hirsch, T.Kurtan, R.Muller. Revision of the Absolute Configurations of Chelocardin and Amidochelocardin. Angew.Chem.Int.Ed.Engl. 06437 2023.
ISSN: ESSN 1521-3773
PubMed: 37466921
DOI: 10.1002/ANIE.202306437