Calcium in PDB 3w7a: Crystal Structure of Azoreductase Azrc Fin Complex with Sulfone- Modified Azo Dye Acid Red 88

The structure of Crystal Structure of Azoreductase Azrc Fin Complex with Sulfone- Modified Azo Dye Acid Red 88, PDB code: 3w7a was solved by J.Yu, D.Ogata, T.Ooi, M.Yao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	191.982, 56.618, 105.518, 90.00, 115.71, 90.00
R / Rfree (%)	19.9 / 23.9

The structure of Crystal Structure of Azoreductase Azrc Fin Complex with Sulfone- Modified Azo Dye Acid Red 88 also contains other interesting chemical elements:

Potassium

(K)

4 atoms

The binding sites of Calcium atom in the Crystal Structure of Azoreductase Azrc Fin Complex with Sulfone- Modified Azo Dye Acid Red 88 (pdb code 3w7a). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Crystal Structure of Azoreductase Azrc Fin Complex with Sulfone- Modified Azo Dye Acid Red 88, PDB code: 3w7a:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Crystal Structure of Azoreductase Azrc Fin Complex with Sulfone- Modified Azo Dye Acid Red 88


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Azoreductase Azrc Fin Complex with Sulfone- Modified Azo Dye Acid Red 88 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca304 b:66.6 occ:1.00 OD1 A:ASN203 2.6 25.3 1.0 O A:HOH439 2.6 41.3 1.0 O A:HOH459 2.7 26.7 1.0 O A:HOH463 3.3 37.4 1.0 CG A:ASN203 3.4 22.0 1.0 ND2 A:ASN203 3.8 24.9 1.0 NH2 A:ARG210 4.0 20.6 1.0 CB A:ASN203 4.7 20.7 1.0 OE1 A:GLU206 4.8 23.8 1.0 CA A:ASN203 5.0 17.3 1.0

Calcium binding site 2 out of 3 in the Crystal Structure of Azoreductase Azrc Fin Complex with Sulfone- Modified Azo Dye Acid Red 88


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of Azoreductase Azrc Fin Complex with Sulfone- Modified Azo Dye Acid Red 88 within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca304 b:47.4 occ:1.00 O C:HOH470 2.3 36.3 1.0 OD1 C:ASN203 2.4 17.9 1.0 O C:HOH460 2.5 36.3 1.0 O C:HOH452 2.6 20.2 1.0 O C:HOH468 3.0 40.2 1.0 CG C:ASN203 3.4 18.2 1.0 O C:HOH465 3.8 24.3 1.0 NH2 C:ARG210 4.0 21.6 1.0 ND2 C:ASN203 4.0 18.4 1.0 OE1 C:GLU206 4.3 25.9 1.0 CB C:ASN203 4.5 16.6 1.0 CA C:ASN203 4.7 15.6 1.0 O C:ASN203 4.7 14.1 1.0

Calcium binding site 3 out of 3 in the Crystal Structure of Azoreductase Azrc Fin Complex with Sulfone- Modified Azo Dye Acid Red 88


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of Azoreductase Azrc Fin Complex with Sulfone- Modified Azo Dye Acid Red 88 within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca306 b:49.2 occ:1.00 O C:VAL39 2.3 20.4 1.0 O C:HOH471 2.4 42.0 1.0 O C:HOH405 2.4 28.9 1.0 O C:HOH450 2.5 39.7 1.0 O C:HOH458 2.7 33.7 1.0 O C:HOH472 2.8 42.0 1.0 C C:VAL39 3.5 20.8 1.0 O C:HOH436 4.1 37.0 1.0 CA C:VAL40 4.2 20.3 1.0 N C:VAL40 4.2 20.2 1.0 CB C:VAL39 4.5 20.9 1.0 CA C:VAL39 4.5 20.2 1.0 N C:THR41 4.5 18.2 1.0 CG1 C:VAL39 4.7 19.6 1.0 OG1 C:THR41 4.7 22.0 1.0 N C:VAL39 4.8 21.1 1.0 C C:VAL40 4.8 19.5 1.0

J.Yu, D.Ogata, Z.Gai, S.Taguchi, I.Tanaka, T.Ooi, M.Yao. Structures of Azra and of Azrc Complexed with Substrate or Inhibitor: Insight Into Substrate Specificity and Catalytic Mechanism Acta Crystallogr.,Sect.D V. 70 553 2014.
ISSN: ISSN 0907-4449
DOI: 10.1107/S1399004713030988