Magnesium in PDB 6sod: Fragment N14056A in Complex with Map Kinase P38-Alpha

Enzymatic activity of Fragment N14056A in Complex with Map Kinase P38-Alpha

All present enzymatic activity of Fragment N14056A in Complex with Map Kinase P38-Alpha:
2.7.11.24;

Protein crystallography data

The structure of Fragment N14056A in Complex with Map Kinase P38-Alpha, PDB code: 6sod was solved by C.E.Nichols, G.F.De Nicola, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 63.17 / 1.87
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 45.930, 85.310, 126.340, 90.00, 90.00, 90.00
R / Rfree (%) 19 / 20.4

Other elements in 6sod:

The structure of Fragment N14056A in Complex with Map Kinase P38-Alpha also contains other interesting chemical elements:

Chlorine (Cl) 7 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Fragment N14056A in Complex with Map Kinase P38-Alpha (pdb code 6sod). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Fragment N14056A in Complex with Map Kinase P38-Alpha, PDB code: 6sod:

Magnesium binding site 1 out of 1 in 6sod

Go back to Magnesium Binding Sites List in 6sod
Magnesium binding site 1 out of 1 in the Fragment N14056A in Complex with Map Kinase P38-Alpha


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Fragment N14056A in Complex with Map Kinase P38-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg409

b:45.4
occ:1.00
O A:HOH594 2.0 38.7 1.0
O A:HOH563 2.2 41.0 1.0
OD2 A:ASP168 2.2 42.7 1.0
O A:HOH580 2.2 40.6 1.0
OD1 A:ASN155 2.2 30.8 1.0
O A:HOH504 2.4 47.2 1.0
CG A:ASP168 3.2 42.2 1.0
CG A:ASN155 3.3 33.6 1.0
CB A:ASP168 3.6 34.1 1.0
ND2 A:ASN155 3.8 31.4 1.0
O4 A:SO4411 4.1 57.0 0.6
O A:HOH660 4.1 50.2 1.0
O A:SER154 4.2 31.8 1.0
OD1 A:ASP168 4.3 42.7 1.0
O1 A:SO4411 4.3 50.5 0.6
CB A:ASN155 4.5 28.1 1.0
OG A:SER154 4.6 30.8 1.0
CD1 A:LEU167 4.6 39.8 1.0
S A:SO4411 4.6 58.9 0.6
CA A:ASN155 4.7 27.8 1.0
C A:SER154 4.7 32.2 1.0
O2 A:SO4411 4.7 54.5 0.6
N A:ASN155 4.9 30.6 1.0
CE A:LYS152 4.9 36.9 1.0

Reference:

G.F.De Nicola, C.E.Nichols. Targeting the P38 / TAB1 Interface By Single Fragment in-Crystal Screening and Structure-Based Drug Design. To Be Published.
Page generated: Tue Dec 15 00:05:19 2020

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