Tungsten in PDB 4z3y: Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-Coa

The structure of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-Coa, PDB code: 4z3y 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)	79.80 / 2.36
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 (%)	24.2 / 27.5

The structure of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-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 Benzoyl-Coa (pdb code 4z3y). 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 Benzoyl-Coa, PDB code: 4z3y:
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 Benzoyl-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 Benzoyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ A:W704 b:51.7 occ:1.00 S1' A:MTE703 2.4 43.9 1.0 S1' A:MTE702 2.4 44.0 1.0 S2' A:MTE703 2.4 53.3 1.0 SG A:CYS322 2.4 52.3 1.0 S2' A:MTE702 2.4 46.1 1.0 X A:UNL706 2.7 55.5 1.0 C2' A:MTE702 3.3 49.1 1.0 C1' A:MTE702 3.3 53.0 1.0 C1' A:MTE703 3.4 49.5 1.0 C2' A:MTE703 3.4 53.6 1.0 CB A:CYS322 3.6 45.0 1.0 OG1 A:THR458 4.6 59.2 1.0 CD A:PRO249 4.6 46.1 1.0 CG A:PRO249 4.6 49.0 1.0 C6 A:MTE702 4.8 51.7 1.0 C3' A:MTE702 4.8 42.0 1.0 C6 A:MTE703 4.8 43.0 1.0 N A:PHE323 4.8 47.2 1.0 C3' A:MTE703 4.8 51.9 1.0 CB A:THR458 4.9 52.4 1.0 CA A:CYS322 5.0 45.0 1.0

Tungsten binding site 2 out of 4 in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-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 Benzoyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ B:W704 b:0.5 occ:1.00 S1' B:MTE703 2.4 0.6 1.0 S2' B:MTE703 2.4 0.6 1.0 S2' B:MTE702 2.4 90.2 1.0 S1' B:MTE702 2.4 0.9 1.0 SG B:CYS322 2.4 0.6 1.0 X B:UNL705 2.7 95.8 1.0 C2' B:MTE703 3.2 0.3 1.0 C1' B:MTE703 3.2 0.4 1.0 C2' B:MTE702 3.5 66.6 1.0 C1' B:MTE702 3.5 73.0 1.0 CB B:CYS322 3.7 95.3 1.0 OG1 B:THR458 4.3 1.0 1.0 CZ B:PHE354 4.5 0.7 1.0 C6 B:MTE703 4.6 0.0 1.0 N B:PHE323 4.6 1.0 1.0 C3' B:MTE703 4.6 0.3 1.0 CB B:THR458 4.6 0.0 1.0 CG B:PRO249 4.8 0.5 1.0 H5B B:BYC707 4.8 47.1 0.5 CB B:PHE323 4.8 0.3 1.0 C5B B:BYC707 4.9 39.2 0.5 CD B:PRO249 4.9 0.4 1.0 CG2 B:THR458 5.0 0.6 1.0 C3' B:MTE702 5.0 58.3 1.0

Tungsten binding site 3 out of 4 in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-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 Benzoyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ C:W706 b:44.4 occ:1.00 S2' C:MTE702 2.4 24.3 1.0 S2' C:MTE703 2.4 47.2 1.0 S1' C:MTE703 2.4 41.4 1.0 SG C:CYS322 2.4 61.8 1.0 S1' C:MTE702 2.4 57.9 1.0 X C:UNL705 2.7 63.4 1.0 C2' C:MTE703 3.5 55.6 1.0 C2' C:MTE702 3.5 40.5 1.0 C1' C:MTE703 3.5 55.4 1.0 C1' C:MTE702 3.5 38.9 1.0 CB C:CYS322 3.7 46.5 1.0 OG1 C:THR458 4.5 57.8 1.0 CD C:PRO249 4.7 55.8 1.0 CG C:PRO249 4.8 54.8 1.0 C3' C:MTE702 4.9 34.0 1.0 C6 C:MTE703 4.9 48.4 1.0 C3' C:MTE703 4.9 51.9 1.0 C6 C:MTE702 5.0 37.6 1.0

Tungsten binding site 4 out of 4 in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-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 Benzoyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ D:W705 b:43.3 occ:1.00 S1' D:MTE704 2.4 41.8 1.0 S1' D:MTE703 2.4 26.8 1.0 S2' D:MTE704 2.4 58.0 1.0 SG D:CYS322 2.4 47.8 1.0 S2' D:MTE703 2.4 68.5 1.0 X D:UNL701 2.7 47.0 1.0 C1' D:MTE704 3.4 49.5 1.0 C2' D:MTE704 3.4 56.8 1.0 C2' D:MTE703 3.4 39.8 1.0 C1' D:MTE703 3.5 47.5 1.0 CB D:CYS322 3.5 40.7 1.0 OG1 D:THR458 4.6 67.2 1.0 CG D:PRO249 4.6 48.3 1.0 CD D:PRO249 4.6 44.7 1.0 C6 D:MTE704 4.8 47.5 1.0 C3' D:MTE704 4.8 55.0 1.0 C3' D:MTE703 4.9 37.8 1.0 N D:PHE323 4.9 47.2 1.0 CA D:CYS322 4.9 44.5 1.0 C6 D:MTE703 4.9 41.1 1.0 CB D:THR458 5.0 55.5 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