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Magnesium in PDB 3iqu: Crystal Structure of Human 14-3-3 Sigma in Complex with RAF1 Peptide (6MER)

Protein crystallography data

The structure of Crystal Structure of Human 14-3-3 Sigma in Complex with RAF1 Peptide (6MER), PDB code: 3iqu was solved by C.Ottmann, M.Weyand, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.00 / 1.05
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 82.180, 112.170, 62.730, 90.00, 90.00, 90.00
R / Rfree (%) 12.9 / 15.1

Other elements in 3iqu:

The structure of Crystal Structure of Human 14-3-3 Sigma in Complex with RAF1 Peptide (6MER) also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Human 14-3-3 Sigma in Complex with RAF1 Peptide (6MER) (pdb code 3iqu). 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 Human 14-3-3 Sigma in Complex with RAF1 Peptide (6MER), PDB code: 3iqu:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in 3iqu

Go back to Magnesium Binding Sites List in 3iqu
Magnesium binding site 1 out of 3 in the Crystal Structure of Human 14-3-3 Sigma in Complex with RAF1 Peptide (6MER)


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 Human 14-3-3 Sigma in Complex with RAF1 Peptide (6MER) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg233

b:11.1
occ:0.50
O A:HOH417 1.7 26.4 1.0
O A:HOH404 2.1 26.8 1.0
O A:HOH478 2.2 40.2 1.0
OE2 A:GLU89 2.4 15.5 1.0
OE1 A:GLU86 2.4 16.9 0.5
O A:HOH424 2.5 28.6 1.0
OE2 A:GLU86 2.5 17.4 0.5
CD A:GLU86 2.8 16.1 0.5
CD A:GLU89 3.5 10.2 1.0
O A:HOH409 3.9 29.3 1.0
CG A:GLU89 4.2 9.7 1.0
OE1 A:GLU89 4.3 10.5 1.0
NH1 A:ARG85 4.4 14.5 1.0
CG A:GLU86 4.4 13.6 0.5
O A:HOH641 4.4 24.4 1.0
OE1 A:GLN93 4.5 12.3 1.0
O A:HOH698 4.6 28.9 1.0
NE2 A:GLN93 4.7 12.9 1.0
CG A:GLU86 4.7 10.7 0.5
CB A:GLU89 4.8 8.8 1.0
OG1 A:THR90 4.9 14.7 1.0

Magnesium binding site 2 out of 3 in 3iqu

Go back to Magnesium Binding Sites List in 3iqu
Magnesium binding site 2 out of 3 in the Crystal Structure of Human 14-3-3 Sigma in Complex with RAF1 Peptide (6MER)


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 Human 14-3-3 Sigma in Complex with RAF1 Peptide (6MER) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg234

b:19.7
occ:1.00
OE1 A:GLU75 2.5 30.0 1.0
CD A:GLU75 3.8 25.6 1.0
O A:HOH357 4.4 39.6 1.0
CG A:GLU75 4.6 29.9 1.0
CB A:GLU75 4.6 28.3 1.0
OE2 A:GLU75 4.7 33.6 1.0
O A:GLY73 4.7 37.0 1.0

Magnesium binding site 3 out of 3 in 3iqu

Go back to Magnesium Binding Sites List in 3iqu
Magnesium binding site 3 out of 3 in the Crystal Structure of Human 14-3-3 Sigma in Complex with RAF1 Peptide (6MER)


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 Human 14-3-3 Sigma in Complex with RAF1 Peptide (6MER) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg235

b:9.0
occ:0.50
O A:HOH427 2.2 20.9 1.0
OE1 A:GLU2 2.4 12.3 1.0
O A:HOH498 2.5 12.3 1.0
CD A:GLU2 3.4 10.1 1.0
OE2 A:GLU2 3.8 11.7 1.0
O A:HOH477 4.3 11.6 1.0
O A:HOH495 4.5 11.8 1.0
CG A:GLU2 4.6 8.6 1.0
O A:HOH437 4.8 45.8 1.0
CA A:GLU2 4.8 6.7 1.0
N A:ARG3 4.9 7.3 1.0
CB A:GLU2 5.0 7.9 1.0

Reference:

M.Molzan, B.Schumacher, C.Ottmann, A.Baljuls, L.Polzien, M.Weyand, P.Thiel, R.Rose, M.Rose, P.Kuhenne, M.Kaiser, U.R.Rapp, J.Kuhlmann, C.Ottmann. Impaired Binding of 14-3-3 to C-Raf in Noonan Syndrome Suggests New Approaches in Diseases with Increased Ras Signaling. Mol.Cell.Biol. V. 30 4698 2010.
ISSN: ISSN 0270-7306
PubMed: 20679480
DOI: 10.1128/MCB.01636-09
Page generated: Mon Dec 14 08:17:25 2020

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