Magnesium in PDB 6a9f: Crystal Structure of A Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One

The structure of Crystal Structure of A Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One, PDB code: 6a9f 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)	23.92 / 1.70
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	39.729, 53.285, 94.882, 104.56, 91.14, 94.16
R / Rfree (%)	18.8 / 21.1

The structure of Crystal Structure of A Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One also contains other interesting chemical elements:

Calcium

(Ca)

8 atoms

The binding sites of Magnesium atom in the Crystal Structure of A Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One (pdb code 6a9f). 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 Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One, PDB code: 6a9f:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Crystal Structure of A Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One


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 Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:27.0 occ:1.00 OD2 A:ASP62 2.2 29.6 1.0 O A:VAL67 2.2 33.7 1.0 O A:HOH518 2.3 40.6 1.0 O A:HOH497 2.4 40.9 1.0 O A:HOH504 2.4 46.8 1.0 O A:HOH513 2.4 39.1 1.0 C A:VAL67 3.4 32.6 1.0 CG A:ASP62 3.4 28.3 1.0 CB A:ASP62 4.0 25.6 1.0 CA A:VAL67 4.1 28.8 1.0 N A:VAL67 4.2 29.6 1.0 CB A:VAL67 4.3 32.6 1.0 N A:PRO68 4.4 31.1 1.0 OD1 A:ASP62 4.5 31.3 1.0 CA A:GLY65 4.6 28.3 1.0 CA A:PRO68 4.6 32.1 1.0 C A:PRO68 4.8 29.1 1.0 C A:GLY65 4.9 27.4 1.0 O A:ASP62 5.0 24.2 1.0

Magnesium binding site 2 out of 3 in the Crystal Structure of A Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One


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 Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg301 b:28.6 occ:1.00 O C:VAL67 2.2 40.2 1.0 OD2 C:ASP62 2.2 35.7 1.0 O C:HOH495 2.3 40.4 1.0 O C:HOH511 2.3 41.4 1.0 O C:HOH458 2.4 38.9 1.0 C C:VAL67 3.4 42.4 1.0 CG C:ASP62 3.4 33.5 1.0 CB C:ASP62 4.0 34.3 1.0 O C:HOH525 4.0 44.4 1.0 N C:VAL67 4.1 33.1 1.0 CA C:VAL67 4.1 34.6 1.0 CB C:VAL67 4.3 36.5 1.0 N C:PRO68 4.4 42.4 1.0 O C:HOH513 4.4 34.7 1.0 OD1 C:ASP62 4.5 33.3 1.0 CA C:GLY65 4.5 37.2 1.0 CA C:PRO68 4.6 46.8 1.0 C C:PRO68 4.8 47.2 1.0 C C:GLY65 4.8 37.5 1.0 N C:LEU66 5.0 37.1 1.0 O C:ASP62 5.0 35.1 1.0

Magnesium binding site 3 out of 3 in the Crystal Structure of A Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One


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 Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg302 b:31.8 occ:1.00 O D:VAL67 2.2 44.6 1.0 OD2 D:ASP62 2.2 33.1 1.0 O D:HOH460 2.3 47.0 1.0 O D:HOH495 2.4 46.1 1.0 C D:VAL67 3.3 41.5 1.0 CG D:ASP62 3.4 44.6 1.0 CB D:ASP62 3.9 37.0 1.0 O D:HOH431 4.0 46.0 1.0 CA D:VAL67 4.0 37.9 1.0 CB D:VAL67 4.1 36.5 1.0 N D:VAL67 4.1 37.8 1.0 N D:PRO68 4.4 40.7 1.0 OD1 D:ASP62 4.4 41.3 1.0 CA D:PRO68 4.6 40.6 1.0 CA D:GLY65 4.7 38.1 1.0 C D:PRO68 4.8 36.1 1.0 O D:HOH519 4.8 41.2 1.0 CG1 D:VAL67 4.9 39.2 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