Magnesium in PDB 7f6e: Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I)

The structure of Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I), PDB code: 7f6e was solved by S.P.Kanaujia, S.K.Mandal, P.Gogoi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.98 / 1.77
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.27, 144.25, 79.15, 90, 100.16, 90
R / Rfree (%)	13.7 / 17.2

The structure of Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I) also contains other interesting chemical elements:

Chlorine

(Cl)

8 atoms

The binding sites of Magnesium atom in the Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I) (pdb code 7f6e). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I), PDB code: 7f6e:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I)


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 Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg401 b:14.8 occ:1.00 O A:SER26 2.3 10.7 1.0 OD1 A:ASP28 2.3 15.6 1.0 O7 A:CIT402 2.3 13.6 1.0 O1 A:CIT402 2.3 11.1 1.0 O A:HOH530 2.5 16.9 1.0 O6 A:CIT402 2.7 14.0 1.0 C1 A:CIT402 3.1 12.5 1.0 C6 A:CIT402 3.1 14.1 1.0 C3 A:CIT402 3.2 12.8 1.0 CG A:ASP28 3.4 15.4 1.0 C A:SER26 3.5 10.8 1.0 O A:HOH662 3.6 20.8 1.0 C2 A:CIT402 3.7 11.8 1.0 OH A:TYR221 3.7 11.0 1.0 N A:ASP28 3.9 12.6 1.0 O2 A:GOL410 3.9 34.0 1.0 O2 A:CIT402 4.0 11.9 1.0 CA A:SER26 4.1 10.8 1.0 O5 A:CIT402 4.2 13.3 1.0 OD2 A:ASP28 4.2 17.4 1.0 O A:HOH525 4.2 15.3 1.0 CA A:ASP28 4.3 13.1 1.0 OD1 A:ASP52 4.3 18.9 1.0 CB A:SER26 4.3 10.5 1.0 CB A:ASP28 4.4 14.8 1.0 C A:THR27 4.4 12.1 1.0 CE2 A:TYR221 4.5 12.5 1.0 N A:THR27 4.5 11.1 1.0 CZ A:TYR221 4.5 11.9 1.0 C4 A:CIT402 4.6 11.9 1.0 O A:LEU53 4.7 13.4 1.0 CA A:THR27 4.7 11.7 1.0 O4 A:CIT402 4.8 13.7 1.0 OG A:SER26 4.9 10.8 1.0

Magnesium binding site 2 out of 3 in the Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I)


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 Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I) within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg401 b:16.2 occ:1.00 OD1 B:ASP28 2.2 13.4 1.0 O B:SER26 2.3 11.0 1.0 O2 B:CIT402 2.4 11.5 1.0 O7 B:CIT402 2.4 13.1 1.0 O B:HOH515 2.4 18.9 1.0 O6 B:CIT402 2.7 14.7 1.0 C1 B:CIT402 3.1 12.4 1.0 C6 B:CIT402 3.2 13.7 1.0 C3 B:CIT402 3.2 12.6 1.0 CG B:ASP28 3.4 14.7 1.0 C B:SER26 3.5 10.8 1.0 C2 B:CIT402 3.7 12.3 1.0 C1 B:EDO414 3.7 23.5 1.0 OH B:TYR221 3.7 11.8 1.0 N B:ASP28 3.8 11.9 1.0 O1 B:EDO414 3.8 29.8 1.0 O1 B:CIT402 4.0 11.8 1.0 OD1 B:ASP52 4.1 17.6 1.0 CA B:SER26 4.2 11.0 1.0 CA B:ASP28 4.2 12.8 1.0 O5 B:CIT402 4.2 14.0 1.0 O B:HOH554 4.2 14.7 1.0 OD2 B:ASP28 4.2 15.1 1.0 C2 B:EDO414 4.3 32.2 1.0 C B:THR27 4.4 11.7 1.0 CB B:ASP28 4.4 13.6 1.0 CB B:SER26 4.4 10.8 1.0 N B:THR27 4.5 11.1 1.0 CE2 B:TYR221 4.5 12.0 1.0 CZ B:TYR221 4.5 11.6 1.0 C4 B:CIT402 4.6 11.8 1.0 O2 B:EDO414 4.6 36.1 1.0 CA B:THR27 4.7 11.6 1.0 O B:LEU53 4.8 12.7 1.0 O4 B:CIT402 4.9 13.8 1.0 O B:HOH541 4.9 33.3 1.0

Magnesium binding site 3 out of 3 in the Crystal Structure of Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I)


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 Metal-Citrate-Binding Protein (Mcta) of Abc Transporter Endogenously Bound to MG2+-Citrate Complex (Form I) within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg401 b:23.7 occ:1.00 O1 C:CIT402 2.3 21.1 1.0 OD1 C:ASP28 2.3 22.7 1.0 O C:SER26 2.3 22.6 1.0 O7 C:CIT402 2.3 22.4 1.0 O C:HOH523 2.4 27.6 1.0 O5 C:CIT402 2.7 24.5 1.0 C1 C:CIT402 3.1 22.3 1.0 C3 C:CIT402 3.1 21.7 1.0 C6 C:CIT402 3.1 23.2 1.0 CG C:ASP28 3.4 22.6 1.0 C C:SER26 3.5 21.7 1.0 C2 C:CIT402 3.6 21.8 1.0 O C:HOH592 3.7 33.4 1.0 OH C:TYR221 3.7 20.1 1.0 N C:ASP28 3.9 21.0 1.0 O2 C:CIT402 4.0 22.0 1.0 O6 C:CIT402 4.2 21.9 1.0 CA C:SER26 4.2 23.6 1.0 OD2 C:ASP28 4.2 22.1 1.0 O C:HOH518 4.2 23.5 1.0 CA C:ASP28 4.3 21.3 1.0 OD1 C:ASP52 4.3 28.4 1.0 CB C:SER26 4.4 23.4 1.0 CE2 C:TYR221 4.4 19.4 1.0 C C:THR27 4.4 21.4 1.0 CB C:ASP28 4.4 21.4 1.0 CZ C:TYR221 4.5 19.7 1.0 N C:THR27 4.5 21.4 1.0 C4 C:CIT402 4.5 22.9 1.0 CA C:THR27 4.7 21.0 1.0 O3 C:CIT402 4.8 24.3 1.0 O C:LEU53 4.9 27.4 1.0

S.K.Mandal, S.P.Kanaujia. Structural and Thermodynamic Insights Into A Novel MG2+-Citrate-Binding Protein From the Abc Transporter Superfamily Acta Crystallogr.,Sect.D V. 77 2021.
ISSN: ESSN 1399-0047
DOI: DOI.ORG/10.1107/S2059798321010457