Calcium in PDB 5std: Scytalone Dehydratase Plus Inhibitor 2

All present enzymatic activity of Scytalone Dehydratase Plus Inhibitor 2:
4.2.1.94;

The structure of Scytalone Dehydratase Plus Inhibitor 2, PDB code: 5std was solved by Z.Wawrzak, T.Sandalova, J.J.Steffens, G.S.Basarab, T.Lundqvist, Y.Lindqvist, D.B.Jordan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.95
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.620, 92.290, 164.020, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 25.9

The structure of Scytalone Dehydratase Plus Inhibitor 2 also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Calcium atom in the Scytalone Dehydratase Plus Inhibitor 2 (pdb code 5std). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Scytalone Dehydratase Plus Inhibitor 2, PDB code: 5std:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Scytalone Dehydratase Plus Inhibitor 2


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Scytalone Dehydratase Plus Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca501 b:20.0 occ:0.50 OE2 A:GLU163 2.6 35.5 1.0 OE1 A:GLU167 2.7 35.5 1.0 OD1 A:ASP164 3.0 40.0 1.0 OE1 A:GLU163 3.1 41.6 1.0 CD A:GLU163 3.2 33.9 1.0 CD A:GLU167 3.6 42.5 1.0 OE2 A:GLU167 3.9 42.5 1.0 CG A:ASP164 4.2 37.5 1.0 O A:HOH665 4.3 12.4 1.0 CA A:ASP164 4.5 24.8 1.0 CG A:GLU163 4.7 29.0 1.0 CG A:GLU167 4.8 41.5 1.0 N A:ASP164 4.9 23.3 1.0 CB A:ASP164 4.9 29.6 1.0 O A:GLU163 5.0 19.6 1.0

Calcium binding site 2 out of 3 in the Scytalone Dehydratase Plus Inhibitor 2


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Scytalone Dehydratase Plus Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca502 b:20.0 occ:0.50 OE2 B:GLU163 2.8 43.9 1.0 OD1 B:ASP164 2.9 54.0 1.0 OD2 B:ASP164 3.2 55.7 1.0 CG B:ASP164 3.4 54.5 1.0 CD B:GLU163 4.0 47.9 1.0 OE1 B:GLU163 4.7 51.4 1.0 CB B:ASP164 5.0 47.4 1.0

Calcium binding site 3 out of 3 in the Scytalone Dehydratase Plus Inhibitor 2


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Scytalone Dehydratase Plus Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca503 b:2.0 occ:1.00 O C:HOH731 2.4 27.2 1.0 OD1 C:ASP55 2.4 29.2 1.0 O C:ARG51 2.4 14.7 1.0 CG C:ASP55 3.5 30.2 1.0 C C:ARG51 3.5 15.9 1.0 CA C:ASP55 4.1 23.4 1.0 CB C:ASP55 4.2 25.0 1.0 CA C:ARG51 4.4 15.8 1.0 OD2 C:ASP55 4.4 25.1 1.0 N C:SER52 4.4 20.9 1.0 CA C:SER52 4.5 26.8 1.0 O C:HOH734 4.5 43.6 1.0 CB C:ARG51 4.5 16.3 1.0 N C:ASP55 4.7 20.6 1.0

Z.Wawrzak, T.Sandalova, J.J.Steffens, G.S.Basarab, T.Lundqvist, Y.Lindqvist, D.B.Jordan. High-Resolution Structures of Scytalone Dehydratase-Inhibitor Complexes Crystallized at Physiological pH. Proteins V. 35 425 1999.
ISSN: ISSN 0887-3585
PubMed: 10382670
DOI: 10.1002/(SICI)1097-0134(19990601)35:4<425::AID-PROT6>3.3.CO;2-T