Bromine in PDB 4nal: Arabidopsis Thaliana Ispd in Complex with Tribromodichloro-Pseudilin

All present enzymatic activity of Arabidopsis Thaliana Ispd in Complex with Tribromodichloro-Pseudilin:
2.7.7.60;

The structure of Arabidopsis Thaliana Ispd in Complex with Tribromodichloro-Pseudilin, PDB code: 4nal 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 / 1.80
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	74.460, 74.460, 224.500, 90.00, 90.00, 120.00
R / Rfree (%)	20.5 / 24.6

The structure of Arabidopsis Thaliana Ispd in Complex with Tribromodichloro-Pseudilin also contains other interesting chemical elements:

Cadmium	(Cd)	5 atoms
Potassium	(K)	7 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Bromine atom in the Arabidopsis Thaliana Ispd in Complex with Tribromodichloro-Pseudilin (pdb code 4nal). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Arabidopsis Thaliana Ispd in Complex with Tribromodichloro-Pseudilin, PDB code: 4nal:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the Arabidopsis Thaliana Ispd in Complex with Tribromodichloro-Pseudilin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Arabidopsis Thaliana Ispd in Complex with Tribromodichloro-Pseudilin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:53.3 occ:1.00 BR1 A:H70401 0.0 53.3 1.0 C9 A:H70401 1.9 51.4 1.0 CD1 A:H70401 2.9 44.0 1.0 C8 A:H70401 3.0 51.3 1.0 CD2 A:H70401 3.3 40.2 1.0 CD1 A:LEU245 3.4 35.2 1.0 CG A:H70401 3.5 40.5 1.0 CB A:ILE265 3.6 55.8 1.0 CG1 A:VAL266 3.7 48.3 1.0 BR2 A:H70401 3.7 52.8 1.0 CG2 A:ILE265 3.9 58.2 1.0 CD1 A:ILE240 4.0 28.4 1.0 N11 A:H70401 4.0 42.9 1.0 C7 A:H70401 4.0 48.1 1.0 N A:VAL266 4.3 47.0 1.0 CG1 A:ILE265 4.3 59.6 1.0 CE2 A:H70401 4.5 36.0 1.0 CA A:ILE265 4.6 51.6 1.0 CB A:VAL266 4.7 47.3 1.0 CR A:H70401 4.7 41.4 1.0 CG A:LEU245 4.8 36.8 1.0 N A:ILE265 4.8 50.3 1.0 CG2 A:VAL266 4.8 49.0 1.0 C A:ILE265 4.8 47.2 1.0 CG2 A:ILE240 4.9 27.1 1.0 CD1 A:ILE177 4.9 34.7 1.0 CA A:VAL266 5.0 49.0 1.0

Bromine binding site 2 out of 3 in the Arabidopsis Thaliana Ispd in Complex with Tribromodichloro-Pseudilin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Arabidopsis Thaliana Ispd in Complex with Tribromodichloro-Pseudilin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:52.8 occ:1.00 BR2 A:H70401 0.0 52.8 1.0 C8 A:H70401 1.9 51.3 1.0 C7 A:H70401 2.9 48.1 1.0 C9 A:H70401 3.0 51.4 1.0 CG1 A:ILE265 3.5 59.6 1.0 BR3 A:H70401 3.5 55.0 1.0 BR1 A:H70401 3.7 53.3 1.0 CZ A:PHE249 3.7 38.6 1.0 CG1 A:VAL161 3.8 29.6 1.0 CB A:VAL161 3.9 32.2 1.0 N11 A:H70401 4.0 42.9 1.0 CD1 A:H70401 4.1 44.0 1.0 CB A:GLN158 4.1 47.5 1.0 CD1 A:LEU245 4.1 35.2 1.0 CG2 A:VAL161 4.1 31.6 1.0 CB A:ILE265 4.2 55.8 1.0 CA A:GLN158 4.3 43.1 1.0 CE1 A:PHE249 4.3 39.6 1.0 CE2 A:PHE249 4.3 35.7 1.0 CD1 A:ILE265 4.6 61.7 1.0 O A:GLN158 4.7 37.9 1.0

Bromine binding site 3 out of 3 in the Arabidopsis Thaliana Ispd in Complex with Tribromodichloro-Pseudilin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Arabidopsis Thaliana Ispd in Complex with Tribromodichloro-Pseudilin within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:55.0 occ:1.00 BR3 A:H70401 0.0 55.0 1.0 C7 A:H70401 1.9 48.1 1.0 C8 A:H70401 2.9 51.3 1.0 N11 A:H70401 2.9 42.9 1.0 BR2 A:H70401 3.5 52.8 1.0 CG A:ARG157 3.7 57.3 1.0 CD A:CD403 3.9 43.5 1.0 O A:HOH552 4.0 40.8 1.0 CD1 A:H70401 4.0 44.0 1.0 C9 A:H70401 4.1 51.4 1.0 CG2 A:VAL161 4.1 31.6 1.0 N A:GLN158 4.2 42.2 1.0 CA A:GLN158 4.2 43.1 1.0 CB A:ARG157 4.3 54.4 1.0 C A:ARG157 4.4 41.5 1.0 CB A:GLN158 4.4 47.5 1.0 O A:ARG157 4.6 41.4 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