Cadmium in PDB 5mro: Arabidopsis Thaliana Ispd GLU258ALA Mutant in Complex with Azolopyrimidine (1)

All present enzymatic activity of Arabidopsis Thaliana Ispd GLU258ALA Mutant in Complex with Azolopyrimidine (1):
2.7.7.60;

The structure of Arabidopsis Thaliana Ispd GLU258ALA Mutant in Complex with Azolopyrimidine (1), PDB code: 5mro was solved by A.Schwab, B.Illarionov, A.Frank, A.Kunfermann, M.Seet, A.Bacher, M.Witschel, M.Fischer, M.Groll, F.Diederich, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 1.80
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	74.800, 74.800, 221.990, 90.00, 90.00, 120.00
R / Rfree (%)	19.8 / 22.5

The structure of Arabidopsis Thaliana Ispd GLU258ALA Mutant in Complex with Azolopyrimidine (1) also contains other interesting chemical elements:

Potassium	(K)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Cadmium atom in the Arabidopsis Thaliana Ispd GLU258ALA Mutant in Complex with Azolopyrimidine (1) (pdb code 5mro). This binding sites where shown within 5.0 Angstroms radius around Cadmium atom.
In total 3 binding sites of Cadmium where determined in the Arabidopsis Thaliana Ispd GLU258ALA Mutant in Complex with Azolopyrimidine (1), PDB code: 5mro:
Jump to Cadmium binding site number: 1; 2; 3;

Cadmium binding site 1 out of 3 in the Arabidopsis Thaliana Ispd GLU258ALA Mutant in Complex with Azolopyrimidine (1)


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 GLU258ALA Mutant in Complex with Azolopyrimidine (1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd405 b:27.6 occ:0.50 O A:HOH612 2.1 40.3 1.0 OE1 A:GLU167 2.1 36.4 1.0 O A:HOH588 2.2 47.9 1.0 OE2 A:GLU167 2.3 37.3 1.0 CD A:GLU167 2.5 37.1 1.0 CG A:GLU167 4.1 36.1 1.0 O A:GLN166 4.6 34.4 1.0 CB A:GLU167 4.8 35.6 1.0 CA A:GLU167 4.9 35.5 1.0

Cadmium binding site 2 out of 3 in the Arabidopsis Thaliana Ispd GLU258ALA Mutant in Complex with Azolopyrimidine (1)


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 GLU258ALA Mutant in Complex with Azolopyrimidine (1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd406 b:50.4 occ:1.00 OD1 A:ASP169 2.4 35.5 1.0 O A:HOH578 2.4 52.4 1.0 CG A:ASP169 3.0 28.6 1.0 OD2 A:ASP169 3.3 30.2 1.0 O A:HOH613 4.0 39.6 1.0 CB A:ASP169 4.0 37.9 1.0 CB A:ASN171 4.2 54.2 1.0 CE A:LYS123 4.4 64.0 1.0 O A:HOH624 4.5 51.4 1.0 N A:ASN171 4.6 51.4 1.0 CD A:LYS123 5.0 58.5 1.0 CA A:ASP169 5.0 40.0 1.0 CA A:ASN171 5.0 50.0 1.0

Cadmium binding site 3 out of 3 in the Arabidopsis Thaliana Ispd GLU258ALA Mutant in Complex with Azolopyrimidine (1)


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 3 of Arabidopsis Thaliana Ispd GLU258ALA Mutant in Complex with Azolopyrimidine (1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd407 b:27.1 occ:1.00 OE2 A:GLU121 2.1 32.2 1.0 OE2 A:GLU191 2.2 22.3 1.0 O A:ACT403 2.5 31.9 1.0 OXT A:ACT403 2.6 29.5 1.0 OE1 A:GLU121 2.7 27.2 1.0 CD A:GLU121 2.7 30.5 1.0 OE1 A:GLU191 2.8 24.4 1.0 CD A:GLU191 2.8 22.3 1.0 C A:ACT403 2.9 24.1 1.0 O A:HOH548 3.7 31.0 1.0 CG A:GLU121 4.2 30.1 1.0 CG A:GLU191 4.3 20.9 1.0 CH3 A:ACT403 4.4 24.0 1.0 O A:HOH586 4.6 37.2 1.0 CD A:PRO120 4.7 29.7 1.0 O A:HOH514 4.9 32.4 1.0

A.Schwab, B.Illarionov, A.Frank, A.Kunfermann, M.Seet, A.Bacher, M.C.Witschel, M.Fischer, M.Groll, F.Diederich. Mechanism of Allosteric Inhibition of the Enzyme Ispd By Three Different Classes of Ligands. Acs Chem. Biol. V. 12 2132 2017.
ISSN: ESSN 1554-8937
PubMed: 28686408
DOI: 10.1021/ACSCHEMBIO.7B00004