Tungsten 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:

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-Monoenoyl-Coa (pdb code 4z3x). 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-Monoenoyl-Coa, PDB code: 4z3x:
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-Monoenoyl-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-Monoenoyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ A:W704 b:33.7 occ:1.00 S1' A:MTE702 2.2 16.8 1.0 S1' A:MTE703 2.3 22.2 1.0 X A:UNL706 2.4 34.0 1.0 S2' A:MTE702 2.4 26.7 1.0 SG A:CYS322 2.5 38.1 1.0 S2' A:MTE703 2.5 29.0 1.0 C1' A:MTE702 3.2 28.4 1.0 C1' A:MTE703 3.2 31.4 1.0 C2' A:MTE703 3.3 19.1 1.0 C2' A:MTE702 3.3 22.6 1.0 CB A:CYS322 3.5 25.5 1.0 OG1 A:THR458 4.4 42.2 1.0 CD A:PRO249 4.5 36.8 1.0 C6 A:MTE703 4.7 29.0 1.0 C6 A:MTE702 4.7 29.7 1.0 N A:PHE323 4.8 34.1 1.0 C3' A:MTE703 4.8 32.4 1.0 C3' A:MTE702 4.8 25.3 1.0 CZ A:PHE354 4.9 34.5 1.0 CG A:PRO249 4.9 33.9 1.0 CB A:THR458 4.9 38.0 1.0 CA A:CYS322 5.0 27.1 1.0

Tungsten 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 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-Monoenoyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ B:W704 b:58.4 occ:1.00 X B:UNL705 2.0 30.1 1.0 S1' B:MTE703 2.4 43.8 1.0 S2' B:MTE702 2.4 86.2 1.0 S2' B:MTE703 2.4 53.8 1.0 SG B:CYS322 2.5 71.9 1.0 S1' B:MTE702 2.5 41.0 1.0 C1' B:MTE702 3.3 36.6 1.0 C2' B:MTE702 3.3 46.9 1.0 C1' B:MTE703 3.3 38.8 1.0 C2' B:MTE703 3.4 52.3 1.0 CB B:CYS322 3.5 71.0 1.0 CD B:PRO249 4.4 68.5 1.0 OG1 B:THR458 4.4 84.0 1.0 C6 B:MTE702 4.8 49.9 1.0 C3' B:MTE702 4.8 40.5 1.0 C6 B:MTE703 4.8 41.2 1.0 CG B:PRO249 4.8 70.8 1.0 C3' B:MTE703 4.8 54.2 1.0 N B:PHE323 4.9 80.4 1.0 CB B:THR458 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-Monoenoyl-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-Monoenoyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ C:W706 b:44.1 occ:1.00 X C:UNL705 2.3 46.5 1.0 S1' C:MTE702 2.4 38.4 1.0 S2' C:MTE702 2.4 38.4 1.0 SG C:CYS322 2.4 36.4 1.0 S1' C:MTE703 2.5 38.4 1.0 S2' C:MTE703 2.5 39.7 1.0 C1' C:MTE703 3.4 34.9 1.0 C2' C:MTE703 3.4 36.7 1.0 CB C:CYS322 3.4 26.7 1.0 C2' C:MTE702 3.5 37.6 1.0 C1' C:MTE702 3.5 33.9 1.0 OG1 C:THR458 4.4 43.5 1.0 CD C:PRO249 4.5 37.1 1.0 C6 C:MTE703 4.8 34.4 1.0 C6 C:MTE702 4.8 30.4 1.0 CG C:PRO249 4.8 39.4 1.0 C3' C:MTE702 4.8 33.0 1.0 CZ C:PHE354 4.9 45.2 1.0 C3' C:MTE703 4.9 36.1 1.0 CA C:CYS322 5.0 35.3 1.0 N C:PHE323 5.0 32.1 1.0

Tungsten 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 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-Monoenoyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ D:W705 b:35.0 occ:1.00 S1' D:MTE704 2.4 27.6 1.0 S1' D:MTE703 2.4 26.7 1.0 X D:UNL701 2.4 32.9 1.0 S2' D:MTE704 2.4 33.7 1.0 S2' D:MTE703 2.4 29.8 1.0 SG D:CYS322 2.4 27.6 1.0 C1' D:MTE704 3.3 31.3 1.0 C2' D:MTE704 3.3 26.0 1.0 C1' D:MTE703 3.4 33.8 1.0 C2' D:MTE703 3.4 26.7 1.0 CB D:CYS322 3.5 21.2 1.0 OG1 D:THR458 4.4 37.0 1.0 CD D:PRO249 4.4 28.9 1.0 CG D:PRO249 4.7 37.2 1.0 C6 D:MTE704 4.7 36.5 1.0 C6 D:MTE703 4.8 28.8 1.0 CZ D:PHE354 4.8 31.7 1.0 C3' D:MTE704 4.9 32.2 1.0 C3' D:MTE703 4.9 28.5 1.0 N D:PHE323 4.9 29.3 1.0 CB D:THR458 4.9 33.8 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