Magnesium in PDB 7bmc: Crystal Structure of 14-3-3 Sigma in Complex with CIP2APS904 Peptide and Stabilizing Fusicoccin A

The structure of Crystal Structure of 14-3-3 Sigma in Complex with CIP2APS904 Peptide and Stabilizing Fusicoccin A, PDB code: 7bmc was solved by F.Centorrino, B.Andlovic, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.30 / 2.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	83.716, 111.429, 62.61, 90, 90, 90
R / Rfree (%)	18.3 / 22

The structure of Crystal Structure of 14-3-3 Sigma in Complex with CIP2APS904 Peptide and Stabilizing Fusicoccin A also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Magnesium atom in the Crystal Structure of 14-3-3 Sigma in Complex with CIP2APS904 Peptide and Stabilizing Fusicoccin A (pdb code 7bmc). 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 14-3-3 Sigma in Complex with CIP2APS904 Peptide and Stabilizing Fusicoccin A, PDB code: 7bmc:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Crystal Structure of 14-3-3 Sigma in Complex with CIP2APS904 Peptide and Stabilizing Fusicoccin A


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 14-3-3 Sigma in Complex with CIP2APS904 Peptide and Stabilizing Fusicoccin A within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:10.8 occ:0.50 O A:HOH470 2.3 17.4 1.0 OE1 A:GLU2 2.5 10.8 1.0 O A:HOH434 2.6 8.0 1.0 O A:HOH689 2.6 34.4 1.0 CD A:GLU2 3.4 10.6 1.0 OE2 A:GLU2 3.8 10.3 1.0 HA A:GLU2 4.1 7.3 1.0 H A:ARG3 4.3 7.8 1.0 O A:HOH573 4.4 10.6 1.0 O A:HOH697 4.5 11.6 1.0 HB3 A:GLU2 4.7 8.2 1.0 CG A:GLU2 4.7 7.1 1.0 HG2 A:GLU2 4.9 8.6 1.0 CA A:GLU2 5.0 6.1 1.0

Magnesium binding site 2 out of 4 in the Crystal Structure of 14-3-3 Sigma in Complex with CIP2APS904 Peptide and Stabilizing Fusicoccin A


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 14-3-3 Sigma in Complex with CIP2APS904 Peptide and Stabilizing Fusicoccin A within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:25.3 occ:1.00 OE2 A:GLU35 2.3 30.9 1.0 O A:GLU110 2.5 29.1 1.0 CD A:GLU35 2.9 34.8 1.0 OE1 A:GLU35 3.0 28.7 1.0 C A:GLU110 3.7 31.1 1.0 H A:GLY112 3.7 33.9 1.0 HB3 A:GLU110 3.9 41.3 1.0 HA A:ALA111 4.0 33.5 1.0 N A:GLY112 4.2 28.2 1.0 OE1 A:GLU110 4.3 50.0 1.0 CG A:GLU35 4.3 27.9 1.0 HG2 A:GLU35 4.4 33.4 1.0 HA A:GLU110 4.4 33.7 1.0 O A:HOH652 4.4 39.7 1.0 HA3 A:GLY112 4.5 34.9 1.0 CA A:GLU110 4.5 28.1 1.0 N A:ALA111 4.6 28.7 1.0 CA A:ALA111 4.6 27.9 1.0 HG3 A:GLU35 4.7 33.4 1.0 O A:HOH550 4.7 34.5 1.0 CB A:GLU110 4.7 34.4 1.0 C A:ALA111 4.8 29.3 1.0 O A:HOH492 4.9 28.8 1.0 CA A:GLY112 4.9 29.1 1.0

Magnesium binding site 3 out of 4 in the Crystal Structure of 14-3-3 Sigma in Complex with CIP2APS904 Peptide and Stabilizing Fusicoccin A


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 14-3-3 Sigma in Complex with CIP2APS904 Peptide and Stabilizing Fusicoccin A within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:20.2 occ:1.00 O A:HOH638 2.3 25.0 1.0 O A:HOH419 2.4 17.6 1.0 O A:HOH480 2.4 30.2 1.0 OE2 A:GLU89 2.4 14.6 1.0 O A:HOH587 2.5 19.9 1.0 O A:HOH633 2.7 29.7 1.0 CD A:GLU89 3.4 10.9 1.0 HH12 A:ARG85 3.8 14.3 1.0 HG2 A:GLU89 3.8 11.8 1.0 HG2 A:GLU86 3.8 16.7 1.0 HE22 A:GLN93 4.0 15.9 1.0 CG A:GLU89 4.1 9.8 1.0 OE1 A:GLU89 4.2 8.8 1.0 O A:HOH545 4.2 23.4 1.0 O A:HOH510 4.3 22.7 1.0 HH11 A:ARG85 4.3 14.3 1.0 HB3 A:GLU89 4.3 9.6 1.0 NH1 A:ARG85 4.4 11.9 1.0 HA A:GLU86 4.5 9.4 1.0 OE1 A:GLN93 4.5 9.8 1.0 O A:HOH617 4.6 28.1 1.0 NE2 A:GLN93 4.6 13.2 1.0 O A:HOH406 4.6 24.8 1.0 HG1 A:THR90 4.6 16.9 1.0 CG A:GLU86 4.7 13.9 1.0 HB3 A:GLU86 4.7 12.8 1.0 CB A:GLU89 4.8 8.0 1.0 OG1 A:THR90 4.9 14.1 1.0 HG3 A:GLU89 4.9 11.8 1.0 CD A:GLN93 5.0 13.2 1.0

Magnesium binding site 4 out of 4 in the Crystal Structure of 14-3-3 Sigma in Complex with CIP2APS904 Peptide and Stabilizing Fusicoccin A


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 14-3-3 Sigma in Complex with CIP2APS904 Peptide and Stabilizing Fusicoccin A within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1002 b:30.6 occ:1.00 O1P B:SEP904 2.3 12.1 1.0 O B:HOH1108 2.4 32.1 1.0 O B:HOH1105 2.4 24.9 1.0 O B:HOH1107 2.5 26.8 1.0 O B:HOH1106 2.8 20.4 1.0 OG B:SEP904 3.2 10.6 1.0 P B:SEP904 3.3 7.9 1.0 HH12 A:ARG56 3.5 10.0 1.0 O B:HOH1104 4.0 32.5 1.0 NH1 A:ARG56 4.2 8.3 1.0 O2P B:SEP904 4.3 8.8 1.0 HE3 A:LYS49 4.3 25.3 1.0 O3P B:SEP904 4.5 9.2 1.0 HH11 A:ARG56 4.5 10.0 1.0 CB B:SEP904 4.6 8.5 1.0 HH22 A:ARG56 4.6 10.3 1.0 O B:SEP904 4.6 8.3 1.0 O A:HOH568 4.7 20.0 1.0 HE2 A:LYS49 4.7 25.3 1.0 O B:HOH1101 4.8 16.5 1.0 O B:HOH1103 4.8 12.3 1.0 O A:HOH541 4.8 8.3 1.0 N B:SEP904 4.9 8.9 1.0 O A:HOH452 4.9 19.7 1.0 C B:SEP904 5.0 9.2 1.0 CE A:LYS49 5.0 21.1 1.0

H.J.Brink, J.R.Van Senten, I.J.De Vries-Van Leeuwen, D.Da Costa Pereira, S.R.Piersma, C.R.Jimenez, F.Centorrino, C.Ottmann, M.Siderius, M.J.Smit, A.H.De Boer. Fusicoccin-A Targets Cancerous Inhibitor of Protein Phosphatase 2A By Stabilizing A C-Terminal Interaction with 14-3-3. Acs Chem.Biol. V. 17 2972 2022.
ISSN: ESSN 1554-8937
PubMed: 36255265
DOI: 10.1021/ACSCHEMBIO.2C00299