Cadmium in PDB 4nai: Arabidopsis Thaliana Ispd Apo

All present enzymatic activity of Arabidopsis Thaliana Ispd Apo:
2.7.7.60;

The structure of Arabidopsis Thaliana Ispd Apo, PDB code: 4nai was solved by A.Kunfermann, M.Witschel, B.Illarionov, R.Martin, M.Rottmann, H.W.Hoffken, M.Seet, W.Eisenreich, H.-J.Knolker, M.Fischer, A.Bacher, M.Groll, F.Diederich, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.50
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	73.640, 73.640, 224.390, 90.00, 90.00, 120.00
R / Rfree (%)	17.7 / 19.4

The structure of Arabidopsis Thaliana Ispd Apo also contains other interesting chemical elements:

Potassium

(K)

14 atoms

The binding sites of Cadmium atom in the Arabidopsis Thaliana Ispd Apo (pdb code 4nai). This binding sites where shown within 5.0 Angstroms radius around Cadmium atom.
In total 2 binding sites of Cadmium where determined in the Arabidopsis Thaliana Ispd Apo, PDB code: 4nai:
Jump to Cadmium binding site number: 1; 2;

Cadmium binding site 1 out of 2 in the Arabidopsis Thaliana Ispd Apo


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 1 of Arabidopsis Thaliana Ispd Apo within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd401 b:19.2 occ:0.50 K A:K411 2.3 35.0 1.0 O A:HOH518 2.3 33.2 1.0 OE2 A:GLU167 2.4 19.6 1.0 OE1 A:GLU167 2.4 18.7 1.0 CD A:GLU167 2.7 18.2 1.0 O A:HOH587 4.1 43.3 1.0 CG A:GLU167 4.2 18.0 1.0 O A:HOH520 4.3 25.9 1.0 O A:GLN166 4.4 19.8 1.0 O A:HOH553 4.5 39.9 1.0 O A:HOH588 4.9 39.0 1.0 K A:K414 4.9 35.3 1.0 C A:GLN166 5.0 18.8 1.0 CA A:GLU167 5.0 18.0 1.0

Cadmium binding site 2 out of 2 in the Arabidopsis Thaliana Ispd Apo


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 2 of Arabidopsis Thaliana Ispd Apo within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd402 b:18.2 occ:1.00 OE2 A:GLU191 2.2 17.6 1.0 OE2 A:GLU121 2.3 20.2 1.0 OE1 A:GLU121 2.4 19.2 1.0 O A:HOH507 2.6 23.1 1.0 OE1 A:GLU191 2.6 16.9 1.0 CD A:GLU121 2.7 21.2 1.0 CD A:GLU191 2.8 16.1 1.0 CG A:GLU121 4.2 21.5 1.0 CG A:GLU191 4.3 15.1 1.0 O A:HOH531 4.3 35.9 1.0 CD A:PRO120 4.7 21.2 1.0 O A:HOH614 4.7 43.0 1.0 K A:K413 4.7 36.4 1.0

A.Kunfermann, M.Witschel, B.Illarionov, R.Martin, M.Rottmann, H.W.Hoffken, M.Seet, W.Eisenreich, H.J.Knolker, M.Fischer, A.Bacher, M.Groll, F.Diederich. Pseudilins: Halogenated, Allosteric Inhibitors of the Non-Mevalonate Pathway Enzyme Ispd. Angew.Chem.Int.Ed.Engl. V. 53 2235 2014.
ISSN: ISSN 1433-7851
PubMed: 24446431
DOI: 10.1002/ANIE.201309557