Chlorine 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
Bromine	(Br)	3 atoms
Potassium	(K)	7 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Arabidopsis Thaliana Ispd in Complex with Tribromodichloro-Pseudilin, PDB code: 4nal:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Arabidopsis Thaliana Ispd in Complex with Tribromodichloro-Pseudilin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl401 b:35.7 occ:1.00 CL1 A:H70401 0.0 35.7 1.0 CE2 A:H70401 1.7 36.0 1.0 C3 A:H70401 2.7 40.1 1.0 CD2 A:H70401 2.7 40.2 1.0 O A:VAL239 3.3 25.2 1.0 O A:ALA203 3.6 24.9 1.0 N A:VAL239 3.8 22.4 1.0 N A:ALA203 3.8 23.1 1.0 C A:VAL239 3.9 23.2 1.0 CB A:ALA202 3.9 25.2 1.0 CH A:H70401 4.0 44.0 1.0 CG A:H70401 4.0 40.5 1.0 CB A:GLN238 4.1 28.1 1.0 C A:GLN238 4.1 25.4 1.0 C A:ALA203 4.2 23.5 1.0 CB A:ILE240 4.2 26.6 1.0 CA A:ALA202 4.3 23.3 1.0 CA A:GLN238 4.3 25.0 1.0 C A:ALA202 4.4 23.9 1.0 CG1 A:VAL266 4.5 48.3 1.0 CA A:VAL239 4.5 22.3 1.0 CR A:H70401 4.5 41.4 1.0 CG1 A:VAL273 4.5 24.4 1.0 CA A:ALA203 4.6 22.3 1.0 N A:ILE240 4.6 24.1 1.0 CA A:ILE240 4.7 25.6 1.0 CD1 A:ILE240 4.7 28.4 1.0 O A:GLN238 4.8 28.7 1.0 CG1 A:ILE240 4.9 27.1 1.0 CB A:VAL204 4.9 23.5 1.0 CG2 A:ILE240 4.9 27.1 1.0 N A:VAL204 5.0 22.6 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl401 b:55.1 occ:1.00 CL2 A:H70401 0.0 55.1 1.0 CH A:H70401 1.7 44.0 1.0 C3 A:H70401 2.7 40.1 1.0 CR A:H70401 2.7 41.4 1.0 O A:H70401 3.0 35.6 1.0 O A:HOH555 3.6 44.3 1.0 NE2 A:GLN238 4.0 36.5 1.0 CE2 A:H70401 4.0 36.0 1.0 CG A:H70401 4.1 40.5 1.0 CG1 A:VAL204 4.1 24.9 1.0 CG2 A:VAL204 4.3 25.7 1.0 CB A:VAL204 4.3 23.5 1.0 CD A:GLN238 4.4 37.3 1.0 SD A:MET234 4.4 34.9 1.0 CG A:MET234 4.5 34.0 1.0 CD2 A:H70401 4.5 40.2 1.0 CG2 A:VAL266 4.5 49.0 1.0 CD A:CD403 4.6 43.5 1.0 OE1 A:GLN238 4.7 35.9 1.0 OG A:SER264 4.8 49.1 1.0 CG1 A:VAL273 4.9 24.4 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