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Magnesium in PDB 3p1n: Crystal Structure of Human 14-3-3 Sigma in Complex with Task-3 Peptide

Protein crystallography data

The structure of Crystal Structure of Human 14-3-3 Sigma in Complex with Task-3 Peptide, PDB code: 3p1n was solved by C.Anders, Y.Higuchi, B.Schumacher, P.Thiel, N.Kato, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.50 / 1.40
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 82.220, 112.050, 62.510, 90.00, 90.00, 90.00
R / Rfree (%) 14.8 / 17.4

Other elements in 3p1n:

The structure of Crystal Structure of Human 14-3-3 Sigma in Complex with Task-3 Peptide 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 Task-3 Peptide (pdb code 3p1n). 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 Task-3 Peptide, PDB code: 3p1n:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in 3p1n

Go back to Magnesium Binding Sites List in 3p1n
Magnesium binding site 1 out of 3 in the Crystal Structure of Human 14-3-3 Sigma in Complex with Task-3 Peptide


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 Task-3 Peptide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg249

b:22.2
occ:1.00
O A:HOH413 2.2 37.7 1.0
O A:HOH369 2.3 36.7 1.0
O A:GLU161 2.3 18.0 1.0
O A:HOH399 2.5 38.2 1.0
O A:HOH492 2.5 32.4 1.0
C A:GLU161 3.4 14.0 1.0
N A:MET162 4.3 12.3 1.0
CA A:MET162 4.3 13.6 0.6
CA A:GLU161 4.3 12.8 1.0
CA A:MET162 4.4 11.9 0.4
O A:HOH367 4.5 45.6 1.0
OE2 A:GLU115 4.6 33.1 0.7
CB A:GLU161 4.7 14.3 1.0
OE1 A:GLU161 4.9 33.9 1.0
CD A:PRO163 4.9 15.4 1.0

Magnesium binding site 2 out of 3 in 3p1n

Go back to Magnesium Binding Sites List in 3p1n
Magnesium binding site 2 out of 3 in the Crystal Structure of Human 14-3-3 Sigma in Complex with Task-3 Peptide


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 Task-3 Peptide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg251

b:8.1
occ:0.50
O A:HOH578 2.1 34.7 1.0
OE2 A:GLU2 2.2 16.6 1.0
O A:HOH425 2.7 15.2 1.0
CD A:GLU2 3.2 15.1 1.0
OE1 A:GLU2 3.5 15.5 1.0
O A:HOH457 4.1 15.5 1.0
CG A:GLU2 4.5 12.7 1.0
O A:HOH598 4.6 16.4 1.0
O A:HOH314 4.6 41.6 1.0
CA A:GLU2 4.8 8.8 1.0
CB A:GLU2 4.9 10.8 1.0
N A:ARG3 5.0 9.6 1.0

Magnesium binding site 3 out of 3 in 3p1n

Go back to Magnesium Binding Sites List in 3p1n
Magnesium binding site 3 out of 3 in the Crystal Structure of Human 14-3-3 Sigma in Complex with Task-3 Peptide


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 Task-3 Peptide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg252

b:10.2
occ:1.00
O A:GLU110 2.3 14.3 1.0
O A:HOH528 2.4 21.7 1.0
OE2 A:GLU35 2.4 18.1 1.0
OE1 A:GLU35 2.6 20.7 1.0
CD A:GLU35 2.8 20.5 1.0
C A:GLU110 3.5 12.8 1.0
N A:GLY112 4.1 13.4 1.0
CG A:GLU35 4.3 13.6 1.0
CA A:GLU110 4.4 11.7 0.7
CB A:GLU110 4.4 11.8 0.7
CA A:GLU110 4.4 11.7 0.3
N A:ALA111 4.5 11.5 1.0
CA A:ALA111 4.5 12.0 1.0
OE1 A:GLU110 4.7 18.3 0.7
O A:HOH398 4.7 37.6 1.0
C A:ALA111 4.7 13.1 1.0
CB A:GLU110 4.8 11.4 0.3
CA A:GLY112 4.8 15.0 1.0
O A:HOH405 4.9 34.0 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 08:38:31 2020

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