Manganese in PDB 7buj: Mcgas Bound with Pppgpg

All present enzymatic activity of Mcgas Bound with Pppgpg:
2.7.7.86;

The structure of Mcgas Bound with Pppgpg, PDB code: 7buj was solved by B.Wang, X.D.Su, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.71 / 2.13
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.798, 109.632, 75.501, 90.00, 93.52, 90.00
R / Rfree (%)	21.6 / 27.8

The structure of Mcgas Bound with Pppgpg also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Manganese atom in the Mcgas Bound with Pppgpg (pdb code 7buj). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 4 binding sites of Manganese where determined in the Mcgas Bound with Pppgpg, PDB code: 7buj:
Jump to Manganese binding site number: 1; 2; 3; 4;

Manganese binding site 1 out of 4 in the Mcgas Bound with Pppgpg


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Mcgas Bound with Pppgpg within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn603 b:94.2 occ:1.00 O2A A:GTP602 2.1 67.4 1.0 O1G A:GTP602 2.4 70.3 1.0 O2B A:GTP602 2.7 68.3 1.0 CD A:LYS288 2.9 79.2 1.0 CE A:LYS288 3.0 81.7 1.0 PA A:GTP602 3.1 63.3 1.0 O3A A:GTP602 3.1 66.8 1.0 PB A:GTP602 3.3 62.9 1.0 PG A:GTP602 3.4 69.0 1.0 NZ A:LYS288 3.5 81.0 1.0 O3B A:GTP602 3.7 69.5 1.0 O3G A:GTP602 3.7 71.2 1.0 CB A:SER291 3.9 66.7 1.0 O1A A:GTP602 3.9 64.4 1.0 MN A:MN604 3.9 0.8 1.0 CA A:SER291 4.2 70.3 1.0 CG A:LYS288 4.3 80.1 1.0 O5' A:GTP602 4.4 63.1 1.0 OG A:SER291 4.5 65.7 1.0 C5' A:GTP602 4.6 62.3 1.0 O1B A:GTP602 4.7 60.4 1.0 O2G A:GTP602 4.7 69.3 1.0 N A:SER291 4.7 72.3 1.0 CE A:LYS350 5.0 59.7 1.0

Manganese binding site 2 out of 4 in the Mcgas Bound with Pppgpg


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Mcgas Bound with Pppgpg within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn604 b:0.8 occ:1.00 O2B A:GTP602 2.3 68.3 1.0 O3A A:GTP602 2.5 66.8 1.0 PB A:GTP602 2.6 62.9 1.0 O1B A:GTP602 2.7 60.4 1.0 MN A:MN603 3.9 94.2 1.0 C3' A:GTP602 4.0 58.3 1.0 PA A:GTP602 4.0 63.3 1.0 C5' A:GTP602 4.1 62.3 1.0 NZ A:LYS288 4.2 81.0 1.0 O3' A:GTP602 4.2 55.9 1.0 O3B A:GTP602 4.2 69.5 1.0 O2A A:GTP602 4.4 67.4 1.0 C4' A:GTP602 4.5 59.2 1.0 O1P A:5GP605 4.6 53.6 1.0 O5' A:GTP602 4.6 63.1 1.0 CE A:LYS288 4.9 81.7 1.0

Manganese binding site 3 out of 4 in the Mcgas Bound with Pppgpg


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Mcgas Bound with Pppgpg within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn603 b:0.2 occ:1.00 O2A B:GTP602 1.9 78.2 1.0 O1G B:GTP602 2.3 80.2 1.0 O2B B:GTP602 2.7 79.1 1.0 PA B:GTP602 3.1 75.5 1.0 O3A B:GTP602 3.3 78.7 1.0 PB B:GTP602 3.4 79.3 1.0 PG B:GTP602 3.4 81.2 1.0 CB B:SER291 3.6 68.8 1.0 O3G B:GTP602 3.7 80.8 1.0 O3B B:GTP602 3.9 80.0 1.0 MN B:MN604 3.9 0.3 1.0 O1A B:GTP602 3.9 74.2 1.0 CA B:SER291 4.1 69.8 1.0 O5' B:GTP602 4.2 70.8 1.0 OG B:SER291 4.3 68.6 1.0 C5' B:GTP602 4.3 70.4 1.0 O2G B:GTP602 4.7 81.3 1.0 N B:SER291 4.7 72.2 1.0 O1B B:GTP602 4.8 80.0 1.0

Manganese binding site 4 out of 4 in the Mcgas Bound with Pppgpg


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of Mcgas Bound with Pppgpg within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn604 b:0.3 occ:1.00 O2B B:GTP602 2.5 79.1 1.0 O3A B:GTP602 3.0 78.7 1.0 PB B:GTP602 3.1 79.3 1.0 O1B B:GTP602 3.3 80.0 1.0 MN B:MN603 3.9 0.2 1.0 C5' B:GTP602 4.0 70.4 1.0 C3' B:GTP602 4.0 69.4 1.0 PA B:GTP602 4.1 75.5 1.0 O2A B:GTP602 4.3 78.2 1.0 O3' B:GTP602 4.4 62.0 1.0 C4' B:GTP602 4.4 70.1 1.0 O5' B:GTP602 4.5 70.8 1.0 O3P B:5GP605 4.7 58.4 1.0 O3B B:GTP602 4.7 80.0 1.0

Z.Zhao, Z.Ma, B.Wang, Y.Guan, X.D.Su, Z.Jiang. MN2+Directly Activates Cgas and Structural Analysis Suggests MN2+Induces A Noncanonical Catalytic Synthesis of 2'3'-Cgamp. Cell Rep V. 32 08053 2020.
ISSN: ESSN 2211-1247
PubMed: 32814054
DOI: 10.1016/J.CELREP.2020.108053