Magnesium in PDB 6ktz: The Complex Structure of Eanb/C412S with Hercynine

The structure of The Complex Structure of Eanb/C412S with Hercynine, PDB code: 6ktz was solved by L.Wu, P.H.Liu, J.H.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.10 / 2.00
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	88.240, 111.090, 60.360, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 21.6

The structure of The Complex Structure of Eanb/C412S with Hercynine also contains other interesting chemical elements:

Bromine	(Br)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Magnesium atom in the The Complex Structure of Eanb/C412S with Hercynine (pdb code 6ktz). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the The Complex Structure of Eanb/C412S with Hercynine, PDB code: 6ktz:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the The Complex Structure of Eanb/C412S with Hercynine


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of The Complex Structure of Eanb/C412S with Hercynine within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg501 b:19.3 occ:1.00 O A:THR414 2.3 17.9 1.0 O A:ASP437 2.3 14.6 1.0 O A:HOH756 2.4 21.3 1.0 O A:TRP216 2.4 16.0 1.0 OD1 A:ASN217 2.4 21.1 1.0 OD1 A:ASP437 2.7 20.1 1.0 C A:ASP437 3.1 21.3 1.0 C A:TRP216 3.2 18.9 1.0 C A:THR414 3.3 20.1 1.0 CG A:ASP437 3.5 18.6 1.0 CG A:ASN217 3.6 22.2 1.0 CA A:ASN217 3.6 16.8 1.0 N A:ASN217 3.7 16.1 1.0 NH2 A:ARG266 3.8 16.2 1.0 CA A:THR414 3.8 17.1 1.0 N A:GLY438 3.9 17.7 1.0 CA A:ASP437 4.0 19.6 1.0 CA A:GLY438 4.0 19.9 1.0 CB A:THR414 4.1 20.0 1.0 O A:GLY438 4.1 20.8 1.0 CB A:ASP437 4.2 18.9 1.0 O A:HOH735 4.2 21.2 1.0 CB A:ASN217 4.2 18.4 1.0 C A:GLY438 4.2 19.7 1.0 OD2 A:ASP437 4.2 19.1 1.0 N A:GLY415 4.3 19.8 1.0 O A:THR215 4.4 18.1 1.0 CA A:TRP216 4.4 18.6 1.0 CB A:TRP216 4.5 19.3 1.0 CZ A:ARG266 4.6 17.6 1.0 CA A:GLY415 4.6 21.5 1.0 O A:HOH642 4.6 18.7 1.0 ND2 A:ASN217 4.7 25.8 1.0 NH1 A:ARG266 4.7 21.4 1.0 OG1 A:THR414 4.8 23.8 1.0 C A:ASN217 4.9 19.5 1.0

Magnesium binding site 2 out of 3 in the The Complex Structure of Eanb/C412S with Hercynine


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of The Complex Structure of Eanb/C412S with Hercynine within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg502 b:33.9 occ:1.00 O A:SER332 2.2 32.2 1.0 O A:HOH931 2.4 32.7 1.0 O A:SER335 2.4 24.1 1.0 O A:HOH800 2.5 34.7 1.0 O A:MET329 2.5 27.4 1.0 O A:HOH761 2.5 35.5 1.0 C A:SER332 3.4 31.5 1.0 C A:SER335 3.5 21.8 1.0 C A:MET329 3.7 22.7 1.0 N A:SER332 3.7 29.7 1.0 O A:LEU330 3.7 29.5 1.0 C A:LEU330 3.8 23.8 1.0 OD1 A:ASP336 3.9 30.0 1.0 CA A:LEU330 4.0 24.1 1.0 CA A:SER332 4.1 29.4 1.0 N A:SER335 4.2 24.3 1.0 N A:GLN331 4.2 30.1 1.0 CA A:SER335 4.3 25.3 1.0 N A:LEU330 4.4 22.0 1.0 CG A:ASP336 4.4 24.9 1.0 N A:ASP336 4.4 17.9 1.0 N A:GLU333 4.4 33.9 1.0 C A:GLN331 4.4 31.9 1.0 CA A:ASP336 4.5 18.2 1.0 CB A:SER335 4.5 24.8 1.0 O A:HOH717 4.5 18.5 1.0 CA A:GLU333 4.6 37.9 1.0 C A:GLU333 4.7 31.7 1.0 O A:GLU333 4.7 36.4 1.0 CB A:SER332 4.8 30.8 1.0 OD2 A:ASP336 4.8 30.3 1.0 CA A:GLN331 4.8 28.5 1.0 O A:HOH621 4.8 33.2 1.0 CA A:MET329 4.9 23.1 1.0

Magnesium binding site 3 out of 3 in the The Complex Structure of Eanb/C412S with Hercynine


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of The Complex Structure of Eanb/C412S with Hercynine within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg503 b:34.1 occ:1.00 O A:HOH854 2.3 26.6 1.0 O A:HOH949 2.3 24.7 1.0 O A:VAL50 2.4 22.3 1.0 O A:SER47 2.4 25.8 1.0 O A:HOH938 2.5 25.6 1.0 O A:HOH873 2.6 31.1 1.0 C A:VAL50 3.5 25.8 1.0 C A:SER47 3.6 30.1 1.0 O A:HOH990 4.0 30.2 1.0 CB A:VAL50 4.1 24.4 1.0 O A:HOH707 4.1 25.4 1.0 CA A:VAL50 4.1 26.7 1.0 N A:VAL50 4.1 26.8 1.0 O A:HOH747 4.3 23.8 1.0 O A:LEU45 4.3 28.9 1.0 N A:SER47 4.4 26.6 1.0 N A:GLU48 4.4 28.1 1.0 CA A:GLU48 4.4 27.5 1.0 CA A:SER47 4.5 29.0 1.0 O A:HOH997 4.5 29.5 1.0 C A:GLU48 4.5 31.0 1.0 N A:LYS51 4.5 19.5 1.0 O A:LEU44 4.6 24.1 1.0 O A:GLU48 4.6 29.7 1.0 O A:HOH709 4.7 30.2 1.0 CA A:LYS51 4.8 18.7 1.0 CG1 A:VAL50 4.8 22.3 1.0 C A:GLY46 4.9 30.6 1.0 C A:LEU45 5.0 24.3 1.0 CB A:SER47 5.0 26.8 1.0

R.Cheng, L.Wu, R.Lai, C.Peng, N.Naowarojna, W.Hu, X.Li, S.A.Whelan, N.Lee, J.Lopez, C.Zhao, Y.Yong, J.Xue, X.Jiang, M.W.Grinstaff, Z.Deng, J.Chen, Q.Cui, J.H.Zhou, P.Liu. Single-Step Replacement of An Unreactive C-H Bond By A C-S Bond Using Polysulfide As the Direct Sulfur Source in the Anaerobic Ergothioneine Biosynthesis Acs Catalysis V. 10 8981 2020.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.0C01809