Chlorine in PDB 6r12: Cereblon Isoform 4 From Magnetospirillum Gryphiswaldense in Complex with Compound 7B

The structure of Cereblon Isoform 4 From Magnetospirillum Gryphiswaldense in Complex with Compound 7B, PDB code: 6r12 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)	48.93 / 1.74
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.417, 58.795, 88.234, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 23.4

The structure of Cereblon Isoform 4 From Magnetospirillum Gryphiswaldense in Complex with Compound 7B 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 7B (pdb code 6r12). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Cereblon Isoform 4 From Magnetospirillum Gryphiswaldense in Complex with Compound 7B, PDB code: 6r12:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Cereblon Isoform 4 From Magnetospirillum Gryphiswaldense in Complex with Compound 7B


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 7B within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl204 b:45.8 occ:1.00 OD2 B:ASP116 2.7 29.5 0.6 NE B:ARG57 3.2 20.9 1.0 OD2 B:ASP116 3.2 25.6 0.4 CG B:ASP116 3.4 25.0 0.6 OD1 B:ASP116 3.5 25.0 0.6 NH2 A:ARG25 3.5 23.4 1.0 NH2 B:ARG57 3.7 25.6 1.0 CZ B:ARG57 3.9 22.9 1.0 O B:HOH327 3.9 20.6 1.0 CB B:ARG57 4.1 18.7 1.0 CD B:ARG57 4.2 20.6 1.0 O B:HOH347 4.2 22.0 1.0 O A:HOH334 4.3 36.4 1.0 CG B:ASP116 4.3 24.1 0.4 CB B:ASP116 4.6 24.4 0.4 CG B:ARG57 4.6 18.9 1.0 CB B:ASP116 4.7 23.7 0.6 CZ A:ARG25 4.8 22.9 1.0

Chlorine binding site 2 out of 2 in the Cereblon Isoform 4 From Magnetospirillum Gryphiswaldense in Complex with Compound 7B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Cereblon Isoform 4 From Magnetospirillum Gryphiswaldense in Complex with Compound 7B within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl205 b:64.9 occ:1.00 O B:HOH308 2.8 41.1 1.0 OD2 B:ASP116 3.2 25.6 0.4 O B:HOH355 3.6 43.0 1.0 OD2 B:ASP116 3.6 29.5 0.6 OD1 B:ASP116 3.7 24.4 0.4 CG B:ASP116 3.8 24.1 0.4 O B:HOH347 4.1 22.0 1.0 CG B:ASP116 4.5 25.0 0.6 CB B:ASP116 4.5 23.7 0.6

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