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

Protein crystallography data

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

Other elements in 4z3y:

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

Tungsten Binding Sites:

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 4z3y

Go back to Tungsten Binding Sites List in 4z3y
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 4z3y

Go back to Tungsten Binding Sites List in 4z3y
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 4z3y

Go back to Tungsten Binding Sites List in 4z3y
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 4z3y

Go back to Tungsten Binding Sites List in 4z3y
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

Reference:

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
Page generated: Wed Dec 16 02:35:13 2020

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