Calcium in PDB 7std: Scytalone Dehydratase Plus Inhibitor 4

All present enzymatic activity of Scytalone Dehydratase Plus Inhibitor 4:
4.2.1.94;

The structure of Scytalone Dehydratase Plus Inhibitor 4, PDB code: 7std 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)	8.00 / 1.80
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	80.570, 91.060, 161.680, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 22.9

The structure of Scytalone Dehydratase Plus Inhibitor 4 also contains other interesting chemical elements:

Chlorine

(Cl)

9 atoms

The binding sites of Calcium atom in the Scytalone Dehydratase Plus Inhibitor 4 (pdb code 7std). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 5 binding sites of Calcium where determined in the Scytalone Dehydratase Plus Inhibitor 4, PDB code: 7std:
Jump to Calcium binding site number: 1; 2; 3; 4; 5;

Calcium binding site 1 out of 5 in the Scytalone Dehydratase Plus Inhibitor 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca501 b:18.0 occ:0.50 OE1 A:GLU163 2.5 37.3 1.0 OD1 A:ASP164 2.5 26.5 1.0 OE2 A:GLU163 2.8 42.9 1.0 CD A:GLU163 3.0 37.2 1.0 OE1 A:GLU167 3.2 64.7 1.0 CD A:GLU167 3.7 61.9 1.0 CG A:ASP164 3.8 31.0 1.0 OE2 A:GLU167 3.8 65.4 1.0 CA A:ASP164 4.4 24.2 1.0 CG A:GLU163 4.5 33.1 1.0 OD2 A:ASP164 4.6 38.8 1.0 N A:ASP164 4.6 22.2 1.0 CB A:ASP164 4.7 27.5 1.0 C A:GLU163 4.8 22.8 1.0 O A:GLU163 4.9 23.1 1.0

Calcium binding site 2 out of 5 in the Scytalone Dehydratase Plus Inhibitor 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca501 b:29.7 occ:1.00 OE1 B:GLU59 2.5 22.7 1.0 O B:HOH683 2.7 44.2 1.0 CD B:GLU59 3.6 22.8 1.0 OE2 B:GLU59 4.2 25.2 1.0 O B:HOH673 4.4 32.4 1.0 CB B:GLU59 4.6 20.1 1.0 CG B:GLU59 4.7 20.7 1.0

Calcium binding site 3 out of 5 in the Scytalone Dehydratase Plus Inhibitor 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca502 b:29.2 occ:1.00 OD1 B:ASP171 2.5 33.1 1.0 O B:HOH680 2.7 57.1 1.0 O B:HOH656 2.8 28.5 1.0 O B:HOH645 2.9 29.4 1.0 O B:HOH665 3.2 32.5 1.0 CG B:ASP171 3.3 30.9 1.0 CB B:ASP171 3.8 36.4 1.0 CA B:ASP171 4.1 38.3 1.0 O B:HOH674 4.3 30.3 1.0 OD2 B:ASP171 4.3 30.2 1.0 O B:HOH655 4.4 26.4 1.0 O B:HOH654 4.7 28.7 1.0 O B:THR168 4.7 34.0 1.0

Calcium binding site 4 out of 5 in the Scytalone Dehydratase Plus Inhibitor 4


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Scytalone Dehydratase Plus Inhibitor 4 within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca501 b:25.4 occ:1.00 OD1 C:ASP55 2.4 25.6 1.0 O C:ARG51 2.5 20.6 1.0 O C:HOH744 2.7 36.9 1.0 O C:HOH669 2.7 26.6 1.0 O C:HOH709 2.8 30.7 1.0 CG C:ASP55 3.4 26.5 1.0 C C:ARG51 3.5 19.7 1.0 CA C:ASP55 3.9 20.3 1.0 CB C:ASP55 4.0 20.9 1.0 CA C:SER52 4.3 22.4 1.0 N C:SER52 4.3 20.9 1.0 O C:HOH745 4.4 36.2 1.0 CA C:ARG51 4.4 18.0 1.0 N C:ASP55 4.4 20.7 1.0 OD2 C:ASP55 4.5 24.9 1.0 CB C:ARG51 4.6 15.8 1.0 O C:HOH717 4.7 50.2 1.0 O C:SER52 4.8 24.1 1.0 C C:SER52 4.9 22.5 1.0

Calcium binding site 5 out of 5 in the Scytalone Dehydratase Plus Inhibitor 4


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Scytalone Dehydratase Plus Inhibitor 4 within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca502 b:29.0 occ:1.00 OD1 C:ASP171 2.5 26.7 1.0 O C:HOH634 2.5 19.3 1.0 O C:HOH743 2.6 37.3 1.0 O C:HOH708 2.6 33.3 1.0 O C:HOH650 2.7 18.6 1.0 O C:HOH648 2.9 28.2 1.0 O C:HOH664 3.1 36.3 1.0 CG C:ASP171 3.4 29.2 1.0 CB C:ASP171 4.0 27.6 1.0 O C:HOH730 4.1 40.4 1.0 OD2 C:ASP171 4.4 25.6 1.0 CA C:ASP171 4.4 31.0 1.0 O C:HOH639 4.5 23.1 1.0 O C:HOH695 4.6 34.4 1.0 O C:THR168 4.6 24.1 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