Tungsten in PDB 4z3w: Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with 1,5 Dienoyl-Coa

The structure of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with 1,5 Dienoyl-Coa, PDB code: 4z3w was solved by T.Weinert, J.Kung, S.Weidenweber, S.Huwiler, M.Boll, U.Ermler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	82.63 / 2.21
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	125.340, 116.300, 144.160, 90.00, 110.48, 90.00
R / Rfree (%)	17.8 / 22.2

The structure of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with 1,5 Dienoyl-Coa also contains other interesting chemical elements:

Magnesium	(Mg)	4 atoms
Iron	(Fe)	64 atoms

The binding sites of Tungsten atom in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with 1,5 Dienoyl-Coa (pdb code 4z3w). This binding sites where shown within 5.0 Angstroms radius around Tungsten atom.
In total 4 binding sites of Tungsten where determined in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with 1,5 Dienoyl-Coa, PDB code: 4z3w:
Jump to Tungsten binding site number: 1; 2; 3; 4;

Tungsten binding site 1 out of 4 in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with 1,5 Dienoyl-Coa


Mono view


Stereo pair view

A full contact list of Tungsten with other atoms in the W binding site number 1 of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with 1,5 Dienoyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ A:W704 b:33.1 occ:1.00 S1' A:MTE702 2.4 14.5 1.0 S1' A:MTE703 2.4 21.0 1.0 S2' A:MTE703 2.4 22.1 1.0 SG A:CYS322 2.4 37.2 1.0 S2' A:MTE702 2.4 30.2 1.0 X A:UNL706 2.5 31.4 1.0 C1' A:MTE703 3.2 22.8 1.0 C1' A:MTE702 3.2 22.9 1.0 C2' A:MTE703 3.3 18.6 1.0 C2' A:MTE702 3.3 15.7 1.0 CB A:CYS322 3.5 39.7 1.0 OG1 A:THR458 4.5 46.6 1.0 H5B A:4KX707 4.5 51.3 0.9 CD A:PRO249 4.5 39.6 1.0 C6 A:MTE703 4.7 21.8 1.0 C6 A:MTE702 4.7 23.7 1.0 CG A:PRO249 4.7 38.8 1.0 C3' A:MTE703 4.8 22.6 1.0 C3' A:MTE702 4.8 23.4 1.0 N A:PHE323 4.9 37.1 1.0 CZ A:PHE354 4.9 35.0 1.0 CA A:CYS322 5.0 37.5 1.0

Tungsten binding site 2 out of 4 in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with 1,5 Dienoyl-Coa


Mono view


Stereo pair view

A full contact list of Tungsten with other atoms in the W binding site number 2 of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with 1,5 Dienoyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ B:W704 b:73.2 occ:1.00 X B:UNL706 2.0 21.1 1.0 S2' B:MTE702 2.4 0.6 1.0 S1' B:MTE703 2.4 50.4 1.0 S2' B:MTE703 2.4 66.3 1.0 S1' B:MTE702 2.4 60.5 1.0 SG B:CYS322 2.4 76.1 1.0 C2' B:MTE702 3.2 50.3 1.0 C1' B:MTE702 3.2 52.7 1.0 C1' B:MTE703 3.5 47.6 1.0 C2' B:MTE703 3.5 48.0 1.0 CB B:CYS322 3.5 74.1 1.0 CD B:PRO249 4.6 71.5 1.0 OG1 B:THR458 4.7 81.9 1.0 C3' B:MTE702 4.7 48.6 1.0 H5B B:4KX707 4.7 84.0 0.9 C6 B:MTE702 4.7 56.2 1.0 CG B:PRO249 4.8 74.5 1.0 C6 B:MTE703 4.8 48.5 1.0 C3' B:MTE703 4.9 47.1 1.0 N B:PHE323 4.9 81.7 1.0 CA B:CYS322 4.9 77.9 1.0

Tungsten binding site 3 out of 4 in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with 1,5 Dienoyl-Coa


Mono view


Stereo pair view

A full contact list of Tungsten with other atoms in the W binding site number 3 of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with 1,5 Dienoyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ C:W706 b:43.3 occ:1.00 S2' C:MTE702 2.4 31.7 1.0 S1' C:MTE702 2.4 39.1 1.0 S2' C:MTE703 2.4 33.7 1.0 SG C:CYS322 2.4 42.1 1.0 S1' C:MTE703 2.4 35.4 1.0 X C:UNL705 2.5 46.4 1.0 C2' C:MTE702 3.4 32.8 1.0 C1' C:MTE702 3.4 31.5 1.0 C2' C:MTE703 3.5 39.2 1.0 C1' C:MTE703 3.5 38.0 1.0 CB C:CYS322 3.5 39.9 1.0 CD C:PRO249 4.4 42.7 1.0 CG C:PRO249 4.6 45.9 1.0 H5B C:4KX707 4.6 78.5 0.9 OG1 C:THR458 4.6 44.4 1.0 C6 C:MTE702 4.8 28.8 1.0 C3' C:MTE702 4.8 34.4 1.0 C6 C:MTE703 4.9 40.1 1.0 C3' C:MTE703 4.9 39.6 1.0 CZ C:PHE354 5.0 44.6 1.0 CA C:CYS322 5.0 41.5 1.0

Tungsten binding site 4 out of 4 in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with 1,5 Dienoyl-Coa


Mono view


Stereo pair view

A full contact list of Tungsten with other atoms in the W binding site number 4 of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with 1,5 Dienoyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ D:W705 b:36.3 occ:1.00 S1' D:MTE704 2.4 23.1 1.0 S1' D:MTE703 2.4 22.8 1.0 S2' D:MTE704 2.4 27.2 1.0 SG D:CYS322 2.4 35.5 1.0 S2' D:MTE703 2.4 33.5 1.0 X D:UNL701 2.6 36.2 1.0 C1' D:MTE704 3.3 33.4 1.0 C2' D:MTE704 3.3 33.1 1.0 C1' D:MTE703 3.4 31.4 1.0 C2' D:MTE703 3.4 31.4 1.0 CB D:CYS322 3.5 38.2 1.0 OG1 D:THR458 4.4 48.7 1.0 H5B D:4KX707 4.5 48.3 0.9 CD D:PRO249 4.5 32.7 1.0 CG D:PRO249 4.6 31.0 1.0 C6 D:MTE704 4.8 32.1 1.0 CZ D:PHE354 4.8 35.7 1.0 C3' D:MTE704 4.8 30.5 1.0 C3' D:MTE703 4.8 35.1 1.0 C6 D:MTE703 4.8 28.8 1.0 N D:PHE323 4.9 33.9 1.0 CA D:CYS322 4.9 37.8 1.0 CB D:THR458 5.0 43.6 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