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Magnesium in PDB 3sml: Crystal Structure of Human 14-3-3 Sigma C38N/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin A Aglycone

Protein crystallography data

The structure of Crystal Structure of Human 14-3-3 Sigma C38N/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin A Aglycone, PDB code: 3sml was solved by C.Anders, B.Schumacher, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.55 / 1.90
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 82.340, 112.050, 62.560, 90.00, 90.00, 90.00
R / Rfree (%) 16.1 / 20.6

Other elements in 3sml:

The structure of Crystal Structure of Human 14-3-3 Sigma C38N/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin A Aglycone 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 C38N/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin A Aglycone (pdb code 3sml). 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 Human 14-3-3 Sigma C38N/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin A Aglycone, PDB code: 3sml:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 3sml

Go back to Magnesium Binding Sites List in 3sml
Magnesium binding site 1 out of 4 in the Crystal Structure of Human 14-3-3 Sigma C38N/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin A Aglycone


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 C38N/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin A Aglycone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg234

b:2.8
occ:0.50
O A:HOH459 2.1 22.9 1.0
OE1 A:GLU2 2.2 13.5 1.0
O A:HOH279 2.5 13.8 1.0
O A:HOH238 2.8 39.7 1.0
CD A:GLU2 3.3 13.4 1.0
OE2 A:GLU2 3.7 11.1 1.0
O A:HOH314 4.2 9.6 1.0
O A:HOH260 4.6 10.4 1.0
CG A:GLU2 4.6 5.4 1.0
O A:HOH280 4.8 13.9 1.0
CA A:GLU2 4.8 8.1 1.0
CB A:GLU2 4.9 7.2 1.0
N A:ARG3 4.9 6.9 1.0

Magnesium binding site 2 out of 4 in 3sml

Go back to Magnesium Binding Sites List in 3sml
Magnesium binding site 2 out of 4 in the Crystal Structure of Human 14-3-3 Sigma C38N/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin A Aglycone


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 C38N/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin A Aglycone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg235

b:3.7
occ:1.00
O A:HOH439 2.2 20.6 1.0
O A:HOH366 2.3 19.0 1.0
O A:GLU110 2.3 11.9 1.0
O A:HOH370 2.3 14.9 1.0
OE2 A:GLU35 2.4 13.9 1.0
OE1 A:GLU35 2.6 16.5 1.0
CD A:GLU35 2.9 17.0 1.0
C A:GLU110 3.5 10.8 1.0
N A:GLY112 4.0 13.3 1.0
CG A:GLU35 4.4 12.0 1.0
CA A:GLU110 4.4 11.3 0.7
CA A:GLU110 4.4 10.0 0.3
CB A:GLU110 4.4 12.3 0.7
N A:ALA111 4.5 10.0 1.0
CA A:ALA111 4.5 11.5 1.0
CB A:GLU110 4.7 9.9 0.3
OE1 A:GLU110 4.7 16.2 0.7
C A:ALA111 4.7 12.2 1.0
CA A:GLY112 4.7 13.3 1.0
O A:HOH321 4.9 16.4 1.0

Magnesium binding site 3 out of 4 in 3sml

Go back to Magnesium Binding Sites List in 3sml
Magnesium binding site 3 out of 4 in the Crystal Structure of Human 14-3-3 Sigma C38N/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin A Aglycone


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 C38N/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin A Aglycone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg236

b:13.6
occ:1.00
OE1 A:GLU75 2.3 30.0 1.0
CD A:GLU75 3.5 31.6 1.0
CG A:GLU75 4.4 33.1 1.0
OE2 A:GLU75 4.4 35.9 1.0
CB A:GLU75 4.6 32.3 1.0
O A:GLY73 4.8 36.7 1.0
CA A:GLU75 5.0 32.3 1.0

Magnesium binding site 4 out of 4 in 3sml

Go back to Magnesium Binding Sites List in 3sml
Magnesium binding site 4 out of 4 in the Crystal Structure of Human 14-3-3 Sigma C38N/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin A Aglycone


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 Human 14-3-3 Sigma C38N/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin A Aglycone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg237

b:31.0
occ:1.00
O A:HOH248 2.2 20.4 1.0
OE2 A:GLU89 2.2 9.8 1.0
CD A:GLU89 3.3 6.8 1.0
O A:HOH441 3.7 29.1 1.0
CG A:GLU89 4.1 6.4 1.0
OE1 A:GLU89 4.2 7.0 1.0
O A:HOH423 4.3 24.8 1.0
OE1 A:GLN93 4.4 8.4 1.0
NH1 A:ARG85 4.5 11.8 1.0
NE2 A:GLN93 4.5 9.5 1.0
CG2 A:THR90 4.7 6.8 0.3
CB A:GLU89 4.8 5.4 1.0
CD A:GLN93 4.9 11.5 1.0
CG A:GLU86 4.9 7.3 1.0

Reference:

C.Anders, Y.Higuchi, K.Koschinsky, M.Bartel, B.Schumacher, P.Thiel, H.Nitta, R.Preisig-Muller, G.Schlichthorl, V.Renigunta, J.Ohkanda, J.Daut, N.Kato, C.Ottmann. A Semisynthetic Fusicoccane Stabilizes A Protein-Protein Interaction and Enhances the Expression of K+ Channels at the Cell Surface. Chem. Biol. V. 20 583 2013.
ISSN: ISSN 1879-1301
PubMed: 23601647
DOI: 10.1016/J.CHEMBIOL.2013.03.015
Page generated: Mon Dec 14 08:51:25 2020

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