Tungsten in PDB 4z3z: Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Zinc

The structure of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Zinc, PDB code: 4z3z 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)	82.51 / 2.67
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	124.240, 117.430, 143.080, 90.00, 111.04, 90.00
R / Rfree (%)	23.2 / 27.4

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

Magnesium	(Mg)	4 atoms
Zinc	(Zn)	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 Zinc (pdb code 4z3z). 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 Zinc, PDB code: 4z3z:
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 Zinc


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 Zinc within 5.0Å range: probe atom residue distance (Å) B Occ A:W705 b:0.9 occ:1.00 SG A:CYS322 2.4 0.1 1.0 S2' A:MTE704 2.4 0.6 1.0 S1' A:MTE703 2.4 0.1 1.0 S1' A:MTE704 2.4 0.8 1.0 S2' A:MTE703 2.4 39.4 1.0 X A:UNL701 2.7 55.9 1.0 C1' A:MTE703 3.4 90.0 1.0 C2' A:MTE703 3.4 86.7 1.0 C2' A:MTE704 3.5 87.8 1.0 C1' A:MTE704 3.5 82.1 1.0 CB A:CYS322 3.7 1.0 1.0 OG1 A:THR458 4.0 0.5 1.0 CD2 A:PHE323 4.3 0.4 1.0 CB A:THR458 4.6 0.0 1.0 CD A:PRO249 4.6 1.0 1.0 CG A:PRO249 4.7 0.6 1.0 C6 A:MTE703 4.7 94.2 1.0 CE2 A:PHE323 4.8 0.5 1.0 C3' A:MTE703 4.8 80.3 1.0 CZ A:PHE354 4.9 0.2 1.0 N A:PHE323 4.9 0.5 1.0 C3' A:MTE704 4.9 90.0 1.0 C6 A:MTE704 4.9 79.3 1.0

Tungsten binding site 2 out of 4 in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Zinc


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 Zinc within 5.0Å range: probe atom residue distance (Å) B Occ B:W705 b:80.3 occ:1.00 S2' B:MTE703 2.4 42.9 1.0 S1' B:MTE704 2.4 0.8 1.0 SG B:CYS322 2.4 0.2 1.0 S2' B:MTE704 2.4 0.5 1.0 S1' B:MTE703 2.4 0.3 1.0 X B:UNL701 2.6 60.8 1.0 CB B:CYS322 3.5 67.2 1.0 C2' B:MTE704 3.5 73.6 1.0 C1' B:MTE704 3.5 71.4 1.0 C2' B:MTE703 3.6 43.7 1.0 C1' B:MTE703 3.6 44.2 1.0 OG1 B:THR458 4.3 77.5 1.0 CD B:PRO249 4.5 75.1 1.0 CD2 B:PHE323 4.7 66.2 1.0 CG B:PRO249 4.8 79.9 1.0 C6 B:MTE704 4.9 69.5 1.0 CA B:CYS322 4.9 65.2 1.0 CB B:THR458 4.9 76.9 1.0 C3' B:MTE704 5.0 70.0 1.0 C3' B:MTE703 5.0 44.1 1.0 N B:PHE323 5.0 68.7 1.0 C6 B:MTE703 5.0 48.8 1.0

Tungsten binding site 3 out of 4 in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Zinc


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 Zinc within 5.0Å range: probe atom residue distance (Å) B Occ C:W705 b:78.2 occ:1.00 S1' C:MTE704 2.4 39.5 1.0 S1' C:MTE703 2.4 53.1 1.0 S2' C:MTE704 2.4 50.1 1.0 S2' C:MTE703 2.4 82.7 1.0 SG C:CYS322 2.4 92.2 1.0 X C:UNL701 2.7 83.9 1.0 C2' C:MTE704 3.4 61.0 1.0 C1' C:MTE704 3.4 61.3 1.0 C1' C:MTE703 3.5 66.5 1.0 C2' C:MTE703 3.5 62.1 1.0 CB C:CYS322 3.5 84.8 1.0 OG1 C:THR458 4.2 72.7 1.0 CD C:PRO249 4.6 66.9 1.0 CD2 C:PHE323 4.7 64.9 1.0 C6 C:MTE704 4.8 59.9 1.0 C6 C:MTE703 4.8 69.2 1.0 CG C:PRO249 4.9 64.9 1.0 C3' C:MTE704 4.9 60.7 1.0 C3' C:MTE703 4.9 61.9 1.0 CA C:CYS322 4.9 82.3 1.0 CB C:THR458 4.9 71.0 1.0 N C:PHE323 4.9 71.1 1.0

Tungsten binding site 4 out of 4 in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Zinc


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 Zinc within 5.0Å range: probe atom residue distance (Å) B Occ D:W705 b:67.2 occ:1.00 S1' D:MTE703 2.4 38.1 1.0 S2' D:MTE704 2.4 67.3 1.0 S1' D:MTE704 2.4 46.5 1.0 SG D:CYS322 2.4 73.5 1.0 S2' D:MTE703 2.4 94.5 1.0 X D:UNL701 2.6 87.8 1.0 C1' D:MTE704 3.4 47.6 1.0 C2' D:MTE704 3.4 43.8 1.0 C2' D:MTE703 3.5 53.9 1.0 C1' D:MTE703 3.5 52.5 1.0 CB D:CYS322 3.5 68.7 1.0 OG1 D:THR458 4.2 76.3 1.0 CD D:PRO249 4.6 77.9 1.0 CD2 D:PHE323 4.7 72.9 1.0 C6 D:MTE704 4.8 48.4 1.0 CG D:PRO249 4.8 78.2 1.0 C6 D:MTE703 4.9 55.1 1.0 C3' D:MTE704 4.9 41.2 1.0 CA D:CYS322 4.9 71.6 1.0 C3' D:MTE703 4.9 57.3 1.0 CB D:THR458 4.9 78.1 1.0 N D:PHE323 4.9 68.2 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