Magnesium in PDB 4z3x: Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with 1-Monoenoyl-Coa

The structure of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with 1-Monoenoyl-Coa, PDB code: 4z3x was solved by T.Weinert, J.W.Kung, S.Weidenweber, S.G.Huwiler, M.Boll, U.Ermler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	88.07 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	125.767, 116.256, 143.973, 90.00, 110.43, 90.00
R / Rfree (%)	18.6 / 23.3

The structure of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with 1-Monoenoyl-Coa also contains other interesting chemical elements:

Tungsten	(W)	4 atoms
Iron	(Fe)	64 atoms

The binding sites of Magnesium atom in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with 1-Monoenoyl-Coa (pdb code 4z3x). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with 1-Monoenoyl-Coa, PDB code: 4z3x:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with 1-Monoenoyl-Coa


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with 1-Monoenoyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg705 b:28.2 occ:1.00 O2P A:MTE703 2.0 26.2 1.0 O A:MET94 2.1 32.6 1.0 O A:SER183 2.1 28.3 1.0 O3P A:MTE702 2.1 24.8 1.0 O A:HOH849 2.1 33.7 1.0 O A:HOH841 2.2 28.8 1.0 P A:MTE703 3.2 25.9 1.0 C A:MET94 3.3 32.5 1.0 C A:SER183 3.3 24.4 1.0 P A:MTE702 3.3 26.9 1.0 O3P A:MTE703 3.5 22.2 1.0 O1P A:MTE702 3.6 25.0 1.0 O A:HOH911 3.7 25.9 1.0 OG A:SER185 3.9 29.0 1.0 C4' A:MTE703 3.9 22.1 1.0 O4' A:MTE703 4.0 30.8 1.0 N A:ALA184 4.0 32.0 1.0 CA A:ALA184 4.1 32.5 1.0 C4' A:MTE702 4.1 23.7 1.0 N A:SER185 4.1 27.5 1.0 N A:MET95 4.1 30.0 1.0 CA A:MET95 4.2 31.0 1.0 O4' A:MTE702 4.2 31.6 1.0 CA A:MET94 4.3 29.7 1.0 N A:MET94 4.4 29.3 1.0 O2P A:MTE702 4.4 28.6 1.0 CA A:SER183 4.4 35.5 1.0 O1P A:MTE703 4.5 28.6 1.0 N A:SER183 4.6 30.3 1.0 C A:ALA184 4.6 37.2 1.0 CB A:SER185 4.7 27.8 1.0 CB A:MET94 4.7 24.9 1.0 CB A:SER183 4.8 35.1 1.0 OG A:SER93 5.0 34.9 1.0 CB A:MET95 5.0 29.7 1.0

Magnesium binding site 2 out of 4 in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with 1-Monoenoyl-Coa


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with 1-Monoenoyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg706 b:44.4 occ:1.00 O B:MET94 2.1 58.8 1.0 O3P B:MTE702 2.1 51.8 1.0 O B:SER183 2.2 58.5 1.0 O B:HOH806 2.2 39.8 1.0 O1P B:MTE703 2.4 49.5 1.0 O B:HOH853 2.5 43.8 1.0 C B:MET94 3.2 58.7 1.0 P B:MTE702 3.3 46.7 1.0 O2P B:MTE703 3.4 64.0 1.0 P B:MTE703 3.4 64.4 1.0 C B:SER183 3.4 60.8 1.0 O1P B:MTE702 3.5 42.1 1.0 O B:HOH826 3.8 41.5 1.0 C4' B:MTE703 3.8 57.0 1.0 C4' B:MTE702 3.9 34.8 1.0 OG B:SER185 4.0 70.5 1.0 O4' B:MTE702 4.0 38.6 1.0 O4' B:MTE703 4.1 43.9 1.0 N B:MET95 4.1 64.4 1.0 CA B:MET95 4.1 63.9 1.0 N B:ALA184 4.2 62.8 1.0 CA B:ALA184 4.2 65.7 1.0 CA B:MET94 4.2 60.1 1.0 N B:SER185 4.2 68.3 1.0 N B:MET94 4.3 69.3 1.0 O2P B:MTE702 4.4 49.8 1.0 CA B:SER183 4.5 58.3 1.0 CB B:MET94 4.6 57.4 1.0 N B:SER183 4.6 59.4 1.0 O3P B:MTE703 4.7 74.3 1.0 C B:ALA184 4.8 68.9 1.0 CB B:SER185 4.8 68.6 1.0 CB B:SER183 4.9 60.0 1.0

Magnesium binding site 3 out of 4 in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with 1-Monoenoyl-Coa


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with 1-Monoenoyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg704 b:33.0 occ:1.00 O3P C:MTE702 2.0 35.7 1.0 O C:SER183 2.0 32.4 1.0 O C:HOH847 2.1 34.5 1.0 O C:MET94 2.1 37.6 1.0 O2P C:MTE703 2.1 37.6 1.0 O C:HOH888 2.2 36.4 1.0 P C:MTE702 3.2 36.1 1.0 C C:SER183 3.2 38.1 1.0 O2P C:MTE702 3.3 36.2 1.0 C C:MET94 3.3 34.1 1.0 P C:MTE703 3.4 36.3 1.0 O1P C:MTE703 3.6 33.9 1.0 OG C:SER185 3.9 34.2 1.0 CA C:ALA184 4.0 37.1 1.0 O C:HOH880 4.0 30.0 1.0 N C:SER185 4.0 32.9 1.0 N C:ALA184 4.0 35.1 1.0 C4' C:MTE703 4.0 32.1 1.0 CA C:MET95 4.1 32.1 1.0 O4' C:MTE703 4.1 36.7 1.0 N C:MET95 4.2 31.0 1.0 O1P C:MTE702 4.2 29.1 1.0 O4' C:MTE702 4.2 33.1 1.0 C4' C:MTE702 4.3 34.4 1.0 CA C:SER183 4.3 42.8 1.0 CA C:MET94 4.4 40.5 1.0 C C:ALA184 4.5 34.8 1.0 N C:SER183 4.5 37.8 1.0 CB C:SER185 4.6 38.0 1.0 N C:MET94 4.6 35.9 1.0 O3P C:MTE703 4.6 40.4 1.0 CB C:SER183 4.7 38.1 1.0 CB C:MET95 4.8 35.1 1.0 CB C:MET94 4.9 35.8 1.0 OG C:SER93 4.9 38.6 1.0 CA C:SER185 5.0 35.0 1.0

Magnesium binding site 4 out of 4 in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with 1-Monoenoyl-Coa


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with 1-Monoenoyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg706 b:32.5 occ:1.00 O3P D:MTE703 2.1 24.9 1.0 O2P D:MTE704 2.1 37.8 1.0 O D:MET94 2.1 33.4 1.0 O D:HOH855 2.1 29.2 1.0 O D:SER183 2.2 32.6 1.0 O D:HOH829 2.2 31.2 1.0 C D:MET94 3.3 38.5 1.0 P D:MTE703 3.3 30.2 1.0 P D:MTE704 3.4 29.8 1.0 O2P D:MTE703 3.4 25.6 1.0 O1P D:MTE704 3.4 26.9 1.0 C D:SER183 3.4 35.1 1.0 C4' D:MTE704 4.0 21.9 1.0 O D:HOH884 4.0 28.0 1.0 OG D:SER185 4.0 34.1 1.0 C4' D:MTE703 4.0 25.1 1.0 CA D:ALA184 4.1 42.1 1.0 N D:MET95 4.1 34.7 1.0 O4' D:MTE704 4.2 33.4 1.0 N D:SER185 4.2 28.1 1.0 CA D:MET95 4.2 34.9 1.0 N D:ALA184 4.2 40.5 1.0 O4' D:MTE703 4.2 32.3 1.0 CA D:MET94 4.3 37.2 1.0 N D:MET94 4.3 35.5 1.0 O1P D:MTE703 4.4 32.4 1.0 CA D:SER183 4.5 32.1 1.0 N D:SER183 4.6 33.2 1.0 O3P D:MTE704 4.6 31.1 1.0 CB D:MET94 4.7 37.5 1.0 C D:ALA184 4.7 37.2 1.0 CB D:SER185 4.8 28.6 1.0 CB D:SER183 5.0 35.2 1.0 OG D:SER93 5.0 37.7 1.0

T.Weinert, S.G.Huwiler, J.W.Kung, S.Weidenweber, P.Hellwig, H.J.Stark, T.Biskup, S.Weber, J.J.Cotelesage, G.N.George, U.Ermler, M.Boll. Structural Basis of Enzymatic Benzene Ring Reduction. Nat.Chem.Biol. V. 11 586 2015.
ISSN: ESSN 1552-4469
PubMed: 26120796
DOI: 10.1038/NCHEMBIO.1849