Chlorine in PDB 6r0s: Cereblon Isoform 4 From Magnetospirillum Gryphiswaldense in Complex with Compound 4A and Hydrolysis Product

The structure of Cereblon Isoform 4 From Magnetospirillum Gryphiswaldense in Complex with Compound 4A and Hydrolysis Product, PDB code: 6r0s was solved by C.Heim, M.D.Hartmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.12 / 1.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.455, 58.824, 88.234, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 21.3

The structure of Cereblon Isoform 4 From Magnetospirillum Gryphiswaldense in Complex with Compound 4A and Hydrolysis Product also contains other interesting chemical elements:

Zinc

(Zn)

3 atoms

The binding sites of Chlorine atom in the Cereblon Isoform 4 From Magnetospirillum Gryphiswaldense in Complex with Compound 4A and Hydrolysis Product (pdb code 6r0s). 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 Cereblon Isoform 4 From Magnetospirillum Gryphiswaldense in Complex with Compound 4A and Hydrolysis Product, PDB code: 6r0s:

Chlorine binding site 1 out of 1 in the Cereblon Isoform 4 From Magnetospirillum Gryphiswaldense in Complex with Compound 4A and Hydrolysis Product


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cereblon Isoform 4 From Magnetospirillum Gryphiswaldense in Complex with Compound 4A and Hydrolysis Product within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl204 b:31.3 occ:1.00 O A:HOH313 2.8 21.7 1.0 OE2 B:GLU45 2.8 18.8 1.0 NH1 A:ARG25 3.0 17.9 1.0 CD B:ARG57 3.5 19.1 1.0 CD B:GLU45 3.6 17.8 1.0 OE1 B:GLU45 3.7 18.3 1.0 CZ A:ARG25 3.9 18.9 1.0 NH2 A:ARG25 4.0 19.5 1.0 CB A:ASP116 4.1 19.5 1.0 NE B:ARG57 4.2 19.9 1.0 NH1 B:ARG57 4.2 20.1 1.0 CZ B:ARG57 4.5 19.7 1.0 OD2 A:ASP116 4.5 23.8 1.0 O A:ASP116 4.6 19.4 1.0 CG B:ARG57 4.7 18.2 1.0 CG A:ASP116 4.8 21.1 1.0 O B:HOH337 4.8 22.5 1.0 O A:HOH368 4.9 32.4 1.0 CG B:GLU45 4.9 17.6 1.0

C.Heim, D.Pliatsika, F.Mousavizadeh, K.Bar, B.Hernandez Alvarez, A.Giannis, M.D.Hartmann. De-Novo Design of Cereblon (Crbn) Effectors Guided By Natural Hydrolysis Products of Thalidomide Derivatives. J.Med.Chem. V. 62 6615 2019.
ISSN: ISSN 0022-2623
PubMed: 31251063
DOI: 10.1021/ACS.JMEDCHEM.9B00454