Magnesium in PDB 1u5r: Crystal Structure of the TAO2 Kinase Domain: Activation and Specifity of A STE20P MAP3K

The structure of Crystal Structure of the TAO2 Kinase Domain: Activation and Specifity of A STE20P MAP3K, PDB code: 1u5r was solved by T.Zhou, M.Raman, Y.Gao, S.Earnest, Z.Chen, M.Machius, M.H.Cobb, E.J.Goldsmith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.10
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	186.467, 186.467, 91.100, 90.00, 90.00, 120.00
R / Rfree (%)	21.1 / 24.4

The structure of Crystal Structure of the TAO2 Kinase Domain: Activation and Specifity of A STE20P MAP3K also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Magnesium atom in the Crystal Structure of the TAO2 Kinase Domain: Activation and Specifity of A STE20P MAP3K (pdb code 1u5r). 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 the TAO2 Kinase Domain: Activation and Specifity of A STE20P MAP3K, PDB code: 1u5r:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Crystal Structure of the TAO2 Kinase Domain: Activation and Specifity of A STE20P MAP3K


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 the TAO2 Kinase Domain: Activation and Specifity of A STE20P MAP3K within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg501 b:18.2 occ:1.00 O2B A:ATP411 2.3 43.1 1.0 O A:HOH630 2.4 31.9 1.0 O A:HOH613 2.4 23.7 1.0 O A:HOH763 2.4 45.5 1.0 OD1 A:ASP169 2.5 22.4 1.0 OD2 A:ASP169 2.6 21.5 1.0 CG A:ASP169 2.9 24.6 1.0 PB A:ATP411 3.5 40.1 1.0 MG A:MG502 3.9 14.1 1.0 O A:HOH731 4.1 38.9 1.0 OD2 A:ASP151 4.1 23.0 1.0 O2G A:ATP411 4.2 41.8 1.0 O1B A:ATP411 4.3 44.5 1.0 CB A:ASP169 4.4 22.7 1.0 CA A:GLY171 4.4 26.1 1.0 O3B A:ATP411 4.6 42.4 1.0 N A:GLY171 4.6 25.4 1.0 OG A:SER172 4.6 29.9 1.0 O3A A:ATP411 4.7 39.9 1.0 O2A A:ATP411 4.9 32.5 1.0 PA A:ATP411 4.9 36.7 1.0 PG A:ATP411 4.9 41.8 1.0 C A:GLY171 4.9 28.6 1.0 O3G A:ATP411 4.9 41.9 1.0 N A:SER172 5.0 26.2 1.0

Magnesium binding site 2 out of 4 in the Crystal Structure of the TAO2 Kinase Domain: Activation and Specifity of A STE20P MAP3K


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 the TAO2 Kinase Domain: Activation and Specifity of A STE20P MAP3K within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg502 b:14.1 occ:1.00 OD2 A:ASP169 2.2 21.5 1.0 O A:HOH715 2.3 27.2 1.0 O2A A:ATP411 2.4 32.5 1.0 O A:HOH731 2.4 38.9 1.0 O3G A:ATP411 2.4 41.9 1.0 OD1 A:ASN156 2.5 21.1 1.0 O2B A:ATP411 2.9 43.1 1.0 CG A:ASP169 3.2 24.6 1.0 CG A:ASN156 3.4 21.2 1.0 PA A:ATP411 3.4 36.7 1.0 PG A:ATP411 3.6 41.8 1.0 ND2 A:ASN156 3.6 19.1 1.0 O3A A:ATP411 3.6 39.9 1.0 CB A:ASP169 3.7 22.7 1.0 PB A:ATP411 3.8 40.1 1.0 MG A:MG501 3.9 18.2 1.0 O2G A:ATP411 3.9 41.8 1.0 O3B A:ATP411 4.0 42.4 1.0 OD1 A:ASP169 4.1 22.4 1.0 O5' A:ATP411 4.3 35.2 1.0 OD2 A:ASP151 4.6 23.0 1.0 O1A A:ATP411 4.6 38.9 1.0 C5' A:ATP411 4.8 37.8 1.0 O A:HOH663 4.8 39.6 1.0 CB A:ASN156 4.8 19.8 1.0 O1G A:ATP411 4.8 42.8 1.0 O A:GLY155 4.9 25.2 1.0 O A:HOH613 4.9 23.7 1.0

Magnesium binding site 3 out of 4 in the Crystal Structure of the TAO2 Kinase Domain: Activation and Specifity of A STE20P MAP3K


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 the TAO2 Kinase Domain: Activation and Specifity of A STE20P MAP3K within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg503 b:18.5 occ:1.00 O B:HOH709 2.3 31.5 1.0 OD2 B:ASP169 2.3 31.2 1.0 OD1 B:ASN156 2.5 26.6 1.0 O2A B:ATP412 2.5 43.9 1.0 O B:HOH612 2.5 26.3 1.0 O2G B:ATP412 2.5 46.6 1.0 O2B B:ATP412 2.8 41.8 1.0 CG B:ASP169 3.3 30.4 1.0 CG B:ASN156 3.4 21.6 1.0 PA B:ATP412 3.5 40.5 1.0 O3A B:ATP412 3.5 41.9 1.0 ND2 B:ASN156 3.6 20.6 1.0 PG B:ATP412 3.6 46.9 1.0 PB B:ATP412 3.7 40.4 1.0 CB B:ASP169 3.8 28.4 1.0 O3B B:ATP412 3.9 46.5 1.0 O B:HOH644 4.0 44.8 1.0 MG B:MG504 4.0 20.6 1.0 O1G B:ATP412 4.0 47.9 1.0 O5' B:ATP412 4.2 37.8 1.0 OD1 B:ASP169 4.3 27.9 1.0 O B:HOH690 4.3 46.0 1.0 OD2 B:ASP151 4.4 26.9 1.0 C5' B:ATP412 4.6 40.0 1.0 O B:HOH728 4.7 55.9 1.0 CB B:ASN156 4.8 24.1 1.0 O B:GLY155 4.8 24.9 1.0 O1A B:ATP412 4.8 44.5 1.0 O B:HOH618 4.8 26.6 1.0 O3G B:ATP412 4.9 48.2 1.0 O3' B:ATP412 4.9 42.4 1.0 O1B B:ATP412 5.0 46.5 1.0

Magnesium binding site 4 out of 4 in the Crystal Structure of the TAO2 Kinase Domain: Activation and Specifity of A STE20P MAP3K


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 the TAO2 Kinase Domain: Activation and Specifity of A STE20P MAP3K within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg504 b:20.6 occ:1.00 O2B B:ATP412 2.3 41.8 1.0 O B:HOH703 2.3 35.0 1.0 O B:HOH644 2.5 44.8 1.0 OD1 B:ASP169 2.5 27.9 1.0 O B:HOH618 2.6 26.6 1.0 OD2 B:ASP169 2.6 31.2 1.0 CG B:ASP169 2.9 30.4 1.0 O B:HOH630 2.9 35.3 1.0 PB B:ATP412 3.5 40.4 1.0 O B:HOH612 4.0 26.3 1.0 MG B:MG503 4.0 18.5 1.0 O1B B:ATP412 4.2 46.5 1.0 CA B:GLY171 4.2 28.3 1.0 OD2 B:ASP151 4.4 26.9 1.0 CB B:ASP169 4.4 28.4 1.0 N B:GLY171 4.5 27.6 1.0 OG B:SER172 4.6 33.5 1.0 NZ B:LYS57 4.6 36.4 1.0 O3A B:ATP412 4.6 41.9 1.0 O1G B:ATP412 4.6 47.9 1.0 O B:HOH750 4.6 47.6 1.0 O3B B:ATP412 4.7 46.5 1.0 O2A B:ATP412 4.7 43.9 1.0 C B:GLY171 4.8 29.4 1.0 O B:HOH707 4.8 54.1 1.0 PA B:ATP412 4.9 40.5 1.0 N B:SER172 4.9 29.2 1.0

T.Zhou, M.Raman, Y.Gao, S.Earnest, Z.Chen, M.Machius, M.H.Cobb, E.J.Goldsmith. Crystal Structure of the TAO2 Kinase Domain; Activation and Specificity of A STE20P MAP3K. Structure V. 12 1891 2004.
ISSN: ISSN 0969-2126
PubMed: 15458637
DOI: 10.1016/J.STR.2004.07.021