Chlorine in PDB 4nan: Arabidopsis Thaliana Ispd in Complex with Tetrabromo-Pseudilin

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

The structure of Arabidopsis Thaliana Ispd in Complex with Tetrabromo-Pseudilin, PDB code: 4nan 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)	15.00 / 1.80
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	75.120, 75.120, 224.130, 90.00, 90.00, 120.00
R / Rfree (%)	20.7 / 24.7

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

Cadmium	(Cd)	4 atoms
Bromine	(Br)	8 atoms
Potassium	(K)	6 atoms

The binding sites of Chlorine atom in the Arabidopsis Thaliana Ispd in Complex with Tetrabromo-Pseudilin (pdb code 4nan). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Arabidopsis Thaliana Ispd in Complex with Tetrabromo-Pseudilin, PDB code: 4nan:

Chlorine binding site 1 out of 1 in the Arabidopsis Thaliana Ispd in Complex with Tetrabromo-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 Tetrabromo-Pseudilin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl413 b:70.9 occ:1.00 O A:HOH571 2.9 55.4 1.0 OD1 A:ASP261 3.2 91.9 1.0 CD A:CD403 3.2 62.2 1.0 O A:HOH561 3.5 70.9 1.0 O A:HOH537 3.5 79.2 1.0 CG A:ASP261 4.1 99.5 1.0 O A:HOH572 4.1 54.6 1.0 CD A:ARG157 4.3 72.2 1.0 BR1 A:2JM401 4.4 56.6 0.7 OD2 A:ASP261 4.5 88.7 1.0 O A:HOH528 4.6 64.0 1.0 NE2 A:GLN238 4.7 45.5 1.0 O A:HOH581 4.8 51.7 1.0 BR1 A:2JM401 4.9 49.6 0.3 CG A:ARG157 4.9 61.4 1.0 O A:ASP261 4.9 0.4 1.0 NE A:ARG157 5.0 72.8 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