Chlorine in PDB 7ej9: Alternative Crystal Structure of Mouse Cryptochrome 2 in Complex with TH301 Compound

The structure of Alternative Crystal Structure of Mouse Cryptochrome 2 in Complex with TH301 Compound, PDB code: 7ej9 was solved by S.A.Miller, T.Hirota, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.02 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	89.486, 93.815, 128.535, 90, 90, 90
R / Rfree (%)	21 / 23.4

The binding sites of Chlorine atom in the Alternative Crystal Structure of Mouse Cryptochrome 2 in Complex with TH301 Compound (pdb code 7ej9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Alternative Crystal Structure of Mouse Cryptochrome 2 in Complex with TH301 Compound, PDB code: 7ej9:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Alternative Crystal Structure of Mouse Cryptochrome 2 in Complex with TH301 Compound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Alternative Crystal Structure of Mouse Cryptochrome 2 in Complex with TH301 Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:37.3 occ:0.92 CL1 A:DYX601 0.0 37.3 0.9 C30 A:DYX601 1.8 30.2 0.9 C29 A:DYX601 2.7 32.0 0.9 C31 A:DYX601 2.8 30.6 0.9 N A:HIS377 3.4 35.1 1.0 CA A:HIS377 3.4 36.4 1.0 C16 A:DYX601 3.6 28.6 0.9 C A:ARG376 3.6 34.5 1.0 CG A:LEU418 3.8 33.5 1.0 O A:ARG376 3.8 34.6 1.0 CD2 A:LEU418 3.8 34.4 1.0 C13 A:DYX601 3.8 30.9 0.9 CB A:ARG376 3.9 32.3 1.0 C28 A:DYX601 4.0 31.9 0.9 CB A:HIS377 4.1 38.5 1.0 C32 A:DYX601 4.1 29.7 0.9 CB A:LEU418 4.2 32.7 1.0 O A:HIS373 4.2 35.4 1.0 CA A:ARG376 4.4 33.3 1.0 CB A:ALA380 4.5 30.3 1.0 C27 A:DYX601 4.6 30.6 0.9 O15 A:DYX601 4.6 28.6 0.9 ND1 A:HIS377 4.6 48.1 1.0 C14 A:DYX601 4.7 29.8 0.9 C A:HIS377 4.7 36.5 1.0 C12 A:DYX601 4.7 29.1 0.9 CG A:HIS377 4.7 47.1 1.0 CZ3 A:TRP417 4.8 30.2 1.0

Chlorine binding site 2 out of 2 in the Alternative Crystal Structure of Mouse Cryptochrome 2 in Complex with TH301 Compound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Alternative Crystal Structure of Mouse Cryptochrome 2 in Complex with TH301 Compound within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:47.2 occ:0.95 CL1 B:DYX601 0.0 47.2 0.9 C30 B:DYX601 1.8 39.9 0.9 C31 B:DYX601 2.8 39.9 0.9 C29 B:DYX601 2.8 37.2 0.9 N B:HIS377 3.2 44.4 1.0 CA B:HIS377 3.3 47.1 1.0 C16 B:DYX601 3.5 39.4 0.9 C B:ARG376 3.6 43.9 1.0 CG B:LEU418 3.7 50.6 1.0 C13 B:DYX601 3.8 35.6 0.9 CB B:HIS377 3.8 47.5 1.0 O B:ARG376 3.9 46.4 1.0 CB B:ARG376 3.9 38.1 1.0 CD2 B:LEU418 4.0 50.0 1.0 C32 B:DYX601 4.1 40.8 0.9 C28 B:DYX601 4.1 37.3 0.9 O B:HIS373 4.1 42.1 1.0 CB B:LEU418 4.2 49.8 1.0 CA B:ARG376 4.4 41.7 1.0 O15 B:DYX601 4.6 37.8 0.9 C27 B:DYX601 4.6 38.3 0.9 C B:HIS377 4.6 49.5 1.0 C14 B:DYX601 4.6 34.8 0.9 C12 B:DYX601 4.7 36.1 0.9 CB B:ALA380 4.7 46.3 1.0 CG B:HIS377 4.8 53.5 1.0 ND1 B:HIS377 4.9 56.4 1.0 CD1 B:LEU418 4.9 54.0 1.0 O B:HIS377 4.9 51.2 1.0

S.A.Miller, A.Srivastava, Y.Nagai, Y.Aikawa, F.Tama, T.Hirota. Structural Differences in the Fad-Binding Pockets and Lid Loops of Mammalian CRY1 and CRY2 For Isoform-Selective Regulation. Proc.Natl.Acad.Sci.Usa 2021.
ISSN: ESSN 1091-6490
DOI: 10.1073/PNAS.2026191118