Tungsten in PDB 4z40: Active Site Complex Bambc of Benzoyl Coenzyme A Reductase As Isolated

The structure of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase As Isolated, PDB code: 4z40 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)	49.50 / 2.35
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	125.190, 116.820, 143.600, 90.00, 110.39, 90.00
R / Rfree (%)	21.2 / 23.8

The structure of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase As Isolated 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 As Isolated (pdb code 4z40). 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 As Isolated, PDB code: 4z40:
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 As Isolated


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 As Isolated within 5.0Å range: probe atom residue distance (Å) B Occ A:W705 b:0.0 occ:1.00 X A:UNL701 2.5 56.3 1.0 S2' A:MTE703 2.7 0.6 1.0 S1' A:MTE704 2.7 81.4 1.0 SG A:CYS322 2.8 0.8 1.0 S1' A:MTE703 2.8 99.4 1.0 S2' A:MTE704 2.8 0.8 1.0 C1' A:MTE704 3.2 0.5 1.0 C2' A:MTE704 3.2 0.4 1.0 C2' A:MTE703 3.5 98.6 1.0 CB A:CYS322 3.6 0.1 1.0 C1' A:MTE703 3.6 99.4 1.0 C6 A:MTE704 4.3 0.2 1.0 C3' A:MTE704 4.4 0.1 1.0 OG1 A:THR458 4.5 0.3 1.0 N A:PHE323 4.8 0.7 1.0 CZ A:PHE354 4.9 0.3 1.0 C3' A:MTE703 4.9 97.4 1.0 CD A:PRO249 4.9 0.7 1.0 CD1 A:PHE323 5.0 1.0 1.0 O3' A:MTE704 5.0 0.6 1.0

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


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 As Isolated within 5.0Å range: probe atom residue distance (Å) B Occ B:W705 b:77.8 occ:1.00 X B:UNL701 2.4 62.9 1.0 S2' B:MTE703 2.4 65.3 1.0 S1' B:MTE704 2.7 58.9 1.0 S1' B:MTE703 2.7 59.2 1.0 SG B:CYS322 2.7 78.7 1.0 S2' B:MTE704 2.8 66.1 1.0 C2' B:MTE703 3.5 51.4 1.0 C1' B:MTE703 3.6 51.7 1.0 CB B:CYS322 3.7 73.5 1.0 C1' B:MTE704 3.7 63.3 1.0 C2' B:MTE704 3.7 63.4 1.0 CD B:PRO249 4.4 81.3 1.0 OG1 B:THR458 4.4 69.0 1.0 CG B:PRO249 4.7 82.3 1.0 C3' B:MTE703 4.8 50.4 1.0 C6 B:MTE703 4.9 52.9 1.0

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


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 As Isolated within 5.0Å range: probe atom residue distance (Å) B Occ C:W705 b:68.0 occ:1.00 S1' C:MTE704 2.3 45.5 1.0 S1' C:MTE703 2.4 45.9 1.0 S2' C:MTE704 2.6 68.5 1.0 S2' C:MTE703 2.7 67.8 1.0 X C:UNL701 2.7 67.8 1.0 SG C:CYS322 2.7 57.9 1.0 C1' C:MTE704 3.4 58.2 1.0 C1' C:MTE703 3.5 57.8 1.0 C2' C:MTE704 3.5 56.6 1.0 C2' C:MTE703 3.5 58.5 1.0 CB C:CYS322 3.7 65.8 1.0 OG1 C:THR458 4.4 75.2 1.0 CD C:PRO249 4.6 71.0 1.0 C6 C:MTE704 4.8 60.3 1.0 CG C:PRO249 4.9 70.4 1.0 CD1 C:PHE323 4.9 67.8 1.0 C6 C:MTE703 4.9 57.5 1.0 C3' C:MTE704 5.0 56.6 1.0 C3' C:MTE703 5.0 58.3 1.0 N C:PHE323 5.0 65.1 1.0

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


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 As Isolated within 5.0Å range: probe atom residue distance (Å) B Occ D:W705 b:71.9 occ:1.00 S1' D:MTE703 2.3 43.3 1.0 S1' D:MTE704 2.3 44.5 1.0 S2' D:MTE704 2.6 60.8 1.0 S2' D:MTE703 2.7 56.9 1.0 X D:UNL701 2.7 94.3 1.0 SG D:CYS322 2.7 72.0 1.0 C1' D:MTE704 3.2 50.8 1.0 C2' D:MTE704 3.3 49.1 1.0 C1' D:MTE703 3.3 51.2 1.0 C2' D:MTE703 3.4 51.0 1.0 CB D:CYS322 3.7 70.1 1.0 OG1 D:THR458 4.4 68.3 1.0 CD D:PRO249 4.5 74.8 1.0 C6 D:MTE704 4.7 53.3 1.0 C3' D:MTE704 4.8 47.8 1.0 CG D:PRO249 4.8 74.8 1.0 C6 D:MTE703 4.8 52.3 1.0 C3' D:MTE703 4.9 53.0 1.0 CD1 D:PHE323 4.9 77.2 1.0 N D:PHE323 5.0 75.4 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