Zinc 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:

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

The binding sites of Zinc 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 Zinc atom.
In total 4 binding sites of Zinc where determined in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase As Isolated, PDB code: 4z40:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc 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 Zinc with other atoms in the Zn 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:Zn707 b:65.5 occ:0.17 OE1 A:GLU257 2.0 0.8 1.0 OE1 A:GLU251 2.0 0.2 1.0 NE2 A:HIS255 2.0 0.9 1.0 ND1 A:HIS260 2.0 0.4 1.0 CD A:GLU257 2.5 0.2 1.0 CD A:GLU251 2.7 0.6 1.0 OE2 A:GLU251 2.7 0.1 1.0 OE2 A:GLU257 2.7 0.2 1.0 CE1 A:HIS260 2.7 0.2 1.0 CE1 A:HIS255 2.8 0.4 1.0 CD2 A:HIS255 3.2 0.4 1.0 CG A:HIS260 3.2 0.1 1.0 CG A:GLU257 3.8 1.0 1.0 CB A:HIS260 3.8 0.8 1.0 ND1 A:HIS255 3.9 0.2 1.0 NE2 A:HIS260 4.0 0.5 1.0 CG A:GLU251 4.2 0.3 1.0 CG A:HIS255 4.2 0.4 1.0 CD2 A:HIS260 4.2 0.6 1.0 CD1 A:LEU326 4.2 0.5 1.0 CB A:GLU257 4.3 0.3 1.0 CA A:GLU257 4.3 0.1 1.0 NZ A:LYS325 4.9 0.6 1.0

Zinc 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 Zinc with other atoms in the Zn 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:Zn707 b:57.5 occ:0.26 OE1 B:GLU257 1.9 0.1 1.0 OE1 B:GLU251 2.0 84.8 1.0 NE2 B:HIS255 2.1 0.0 1.0 ND1 B:HIS260 2.1 0.2 1.0 CD B:GLU257 2.4 0.8 1.0 OE2 B:GLU251 2.6 81.1 1.0 OE2 B:GLU257 2.6 0.2 1.0 CD B:GLU251 2.6 82.1 1.0 CE1 B:HIS255 2.8 0.2 1.0 CE1 B:HIS260 2.8 0.7 1.0 CD2 B:HIS255 3.2 0.3 1.0 CG B:HIS260 3.3 0.0 1.0 CG B:GLU257 3.7 0.6 1.0 CB B:HIS260 3.9 0.2 1.0 ND1 B:HIS255 3.9 0.2 1.0 NE2 B:HIS260 4.1 0.8 1.0 CG B:GLU251 4.1 80.2 1.0 CD1 B:LEU326 4.2 80.6 1.0 CG B:HIS255 4.2 0.7 1.0 CB B:GLU257 4.2 0.6 1.0 CA B:GLU257 4.3 1.0 1.0 CD2 B:HIS260 4.3 0.1 1.0 NZ B:LYS325 4.8 86.2 1.0 CG B:LEU326 4.9 79.8 1.0 CD2 B:LEU326 5.0 79.2 1.0 CB B:GLU251 5.0 78.9 1.0

Zinc 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 Zinc with other atoms in the Zn 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:Zn707 b:58.3 occ:0.43 OE1 C:GLU257 2.0 0.7 1.0 OE1 C:GLU251 2.0 72.1 1.0 NE2 C:HIS255 2.1 0.5 1.0 ND1 C:HIS260 2.1 89.7 1.0 CD C:GLU257 2.5 0.7 1.0 OE2 C:GLU251 2.6 69.0 1.0 CD C:GLU251 2.6 69.9 1.0 OE2 C:GLU257 2.6 0.4 1.0 CE1 C:HIS255 2.8 0.0 1.0 CE1 C:HIS260 2.8 88.9 1.0 CD2 C:HIS255 3.2 0.8 1.0 CG C:HIS260 3.3 89.6 1.0 CG C:GLU257 3.8 0.1 1.0 CB C:HIS260 3.9 88.8 1.0 ND1 C:HIS255 4.0 0.1 1.0 NE2 C:HIS260 4.0 89.1 1.0 CG C:GLU251 4.1 68.5 1.0 CD1 C:LEU326 4.1 64.6 1.0 CG C:HIS255 4.2 0.7 1.0 CB C:GLU257 4.3 0.1 1.0 CD2 C:HIS260 4.3 89.8 1.0 CA C:GLU257 4.3 0.8 1.0 NZ C:LYS325 4.8 71.5 1.0 CG C:LEU326 4.9 64.4 1.0 CB C:GLU251 4.9 66.8 1.0 CD2 C:LEU326 5.0 64.7 1.0

Zinc 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 Zinc with other atoms in the Zn 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:Zn707 b:60.2 occ:0.41 OE1 D:GLU257 2.0 97.2 1.0 OE1 D:GLU251 2.0 79.9 1.0 NE2 D:HIS255 2.1 0.8 1.0 ND1 D:HIS260 2.1 95.5 1.0 CD D:GLU257 2.5 99.2 1.0 OE2 D:GLU251 2.5 82.3 1.0 CD D:GLU251 2.5 80.4 1.0 OE2 D:GLU257 2.6 98.8 1.0 CE1 D:HIS255 2.8 0.0 1.0 CE1 D:HIS260 2.8 95.0 1.0 CD2 D:HIS255 3.3 0.8 1.0 CG D:HIS260 3.3 97.3 1.0 CG D:GLU257 3.8 0.8 1.0 CB D:HIS260 3.9 99.0 1.0 ND1 D:HIS255 4.0 0.9 1.0 CG D:GLU251 4.0 78.9 1.0 NE2 D:HIS260 4.0 96.1 1.0 CD1 D:LEU326 4.1 82.8 1.0 CG D:HIS255 4.2 0.3 1.0 CD2 D:HIS260 4.3 97.2 1.0 CB D:GLU257 4.3 0.8 1.0 CA D:GLU257 4.4 0.8 1.0 NZ D:LYS325 4.8 81.6 1.0 CG D:LEU326 4.9 79.7 1.0 CB D:GLU251 4.9 77.8 1.0 CD2 D:LEU326 4.9 80.5 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