Calcium in PDB 3std: Scytalone Dehydratase and Cyanocinnoline Inhibitor

All present enzymatic activity of Scytalone Dehydratase and Cyanocinnoline Inhibitor:
4.2.1.94;

The structure of Scytalone Dehydratase and Cyanocinnoline Inhibitor, PDB code: 3std was solved by J.M.Chen, S.L.Xu, Z.Wawrzak, G.S.Basarab, D.B.Jordan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 1.65
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	80.230, 90.260, 162.140, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 23

The binding sites of Calcium atom in the Scytalone Dehydratase and Cyanocinnoline Inhibitor (pdb code 3std). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Scytalone Dehydratase and Cyanocinnoline Inhibitor, PDB code: 3std:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Scytalone Dehydratase and Cyanocinnoline Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Scytalone Dehydratase and Cyanocinnoline Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca501 b:19.2 occ:1.00 O B:ARG51 2.4 19.0 1.0 OD1 B:ASP55 2.5 20.5 1.0 O B:HOH596 2.6 31.7 1.0 O B:HOH564 2.6 22.5 1.0 O B:HOH627 2.7 46.3 1.0 C B:ARG51 3.5 18.3 1.0 CG B:ASP55 3.6 23.3 1.0 CA B:ASP55 4.2 16.1 1.0 CA B:SER52 4.2 20.1 1.0 N B:SER52 4.2 17.8 1.0 CB B:ASP55 4.3 17.4 1.0 O B:SER52 4.4 19.1 1.0 CA B:ARG51 4.4 16.2 1.0 N B:ASP55 4.6 14.4 1.0 C B:SER52 4.6 18.6 1.0 OD2 B:ASP55 4.6 23.3 1.0 CB B:ARG51 4.6 14.5 1.0

Calcium binding site 2 out of 2 in the Scytalone Dehydratase and Cyanocinnoline Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Scytalone Dehydratase and Cyanocinnoline Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca502 b:19.9 occ:1.00 O C:ARG51 2.5 15.1 1.0 OD1 C:ASP55 2.5 19.7 1.0 O C:HOH573 2.7 23.7 1.0 O C:HOH620 2.8 43.3 1.0 C C:ARG51 3.5 16.0 1.0 CG C:ASP55 3.5 20.8 1.0 CA C:ASP55 3.9 16.3 1.0 CB C:ASP55 4.0 17.2 1.0 N C:SER52 4.3 17.1 1.0 N C:ASP55 4.3 16.9 1.0 CA C:SER52 4.4 17.2 1.0 CA C:ARG51 4.4 15.8 1.0 OD2 C:ASP55 4.5 22.1 1.0 CB C:ARG51 4.6 16.0 1.0 O C:HOH619 4.6 29.9 1.0 O C:SER52 4.6 16.9 1.0 C C:SER52 4.8 17.4 1.0 O C:HOH642 4.8 46.0 1.0

J.M.Chen, S.L.Xu, Z.Wawrzak, G.S.Basarab, D.B.Jordan. Structure-Based Design of Potent Inhibitors of Scytalone Dehydratase: Displacement of A Water Molecule From the Active Site. Biochemistry V. 37 17735 1998.
ISSN: ISSN 0006-2960
PubMed: 9922139
DOI: 10.1021/BI981848R