Magnesium in PDB 6a99: Crystal Structure of A Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole

The structure of Crystal Structure of A Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole, PDB code: 6a99 was solved by X.Y.Hu, W.D.Liu, C.C.Chen, R.T.Guo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.94 / 2.29
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	70.454, 82.398, 136.575, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 24.2

The structure of Crystal Structure of A Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole also contains other interesting chemical elements:

Calcium

(Ca)

8 atoms

The binding sites of Magnesium atom in the Crystal Structure of A Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole (pdb code 6a99). 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 A Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole, PDB code: 6a99:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Crystal Structure of A Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole


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 A Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg305 b:35.6 occ:1.00 OD2 A:ASP62 2.0 41.0 1.0 O A:VAL67 2.1 44.2 1.0 O A:HOH454 2.4 44.8 1.0 C A:VAL67 3.2 46.9 1.0 CG A:ASP62 3.2 45.7 1.0 CB A:ASP62 3.9 43.9 1.0 N A:VAL67 3.9 44.0 1.0 CA A:VAL67 4.0 46.7 1.0 N A:PRO68 4.3 51.5 1.0 CB A:VAL67 4.3 45.6 1.0 OD1 A:ASP62 4.3 42.2 1.0 CA A:GLY65 4.4 43.9 1.0 CA A:PRO68 4.5 53.4 1.0 O A:HOH448 4.6 38.3 1.0 C A:GLY65 4.6 46.0 1.0 N A:LEU66 4.7 46.6 1.0 C A:PRO68 4.8 56.1 1.0 O A:ASP62 5.0 47.6 1.0

Magnesium binding site 2 out of 3 in the Crystal Structure of A Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole


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 A Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg305 b:42.3 occ:1.00 OD2 B:ASP62 2.0 45.3 1.0 O B:VAL67 2.1 43.5 1.0 O B:HOH428 2.5 50.6 1.0 CG B:ASP62 3.2 45.5 1.0 C B:VAL67 3.3 47.4 1.0 O B:HOH451 3.8 48.3 1.0 CB B:ASP62 3.8 43.2 1.0 N B:VAL67 4.1 43.8 1.0 CA B:VAL67 4.2 43.2 1.0 OD1 B:ASP62 4.2 41.8 1.0 N B:PRO68 4.3 49.1 1.0 CA B:PRO68 4.4 50.3 1.0 CB B:VAL67 4.5 44.1 1.0 CA B:GLY65 4.6 51.0 1.0 O B:HOH424 4.7 45.2 1.0 C B:PRO68 4.7 54.5 1.0 O B:ASP62 4.8 49.1 1.0 C B:GLY65 4.9 50.1 1.0 N B:ALA69 5.0 58.1 1.0 N B:LEU66 5.0 49.6 1.0

Magnesium binding site 3 out of 3 in the Crystal Structure of A Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole


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 A Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg303 b:60.9 occ:1.00 OD2 D:ASP62 2.0 69.3 1.0 O D:VAL67 2.0 67.0 1.0 CG D:ASP62 3.2 65.8 1.0 C D:VAL67 3.3 71.4 1.0 CB D:ASP62 3.9 61.1 1.0 CA D:VAL67 4.1 67.8 1.0 N D:VAL67 4.2 59.6 1.0 OD1 D:ASP62 4.2 69.0 1.0 N D:PRO68 4.3 77.9 1.0 CB D:VAL67 4.3 69.5 1.0 CA D:PRO68 4.4 81.1 1.0 CA D:GLY65 4.5 70.9 1.0 C D:PRO68 4.6 89.0 1.0 C D:GLY65 4.8 70.8 1.0 O D:PRO68 4.9 83.6 1.0 CG1 D:VAL67 4.9 68.9 1.0 N D:ALA69 5.0 98.6 1.0

C.C.Chen, X.Hu, X.Tang, Y.Yang, T.P.Ko, J.Gao, Y.Zheng, J.W.Huang, Z.Yu, L.Li, S.Han, N.Cai, Y.Zhang, W.Liu, R.T.Guo. The Crystal Structure of A Class of Cyclases That Catalyze the Cope Rearrangement Angew. Chem. Int. Ed. Engl. V. 57 15060 2018.
ISSN: ESSN 1521-3773
PubMed: 30222239
DOI: 10.1002/ANIE.201808231