Bromine in PDB 6lue: Crystal Structure of Mouse Cryptochrome 1 in Complex with Compound KL201

The structure of Crystal Structure of Mouse Cryptochrome 1 in Complex with Compound KL201, PDB code: 6lue was solved by S.Miller, Y.Aikawa, T.Hirota, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.46 / 2.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	130.551, 143.260, 76.730, 90.00, 118.65, 90.00
R / Rfree (%)	21.8 / 25.6

The binding sites of Bromine atom in the Crystal Structure of Mouse Cryptochrome 1 in Complex with Compound KL201 (pdb code 6lue). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Mouse Cryptochrome 1 in Complex with Compound KL201, PDB code: 6lue:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Mouse Cryptochrome 1 in Complex with Compound KL201


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Mouse Cryptochrome 1 in Complex with Compound KL201 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br501 b:51.3 occ:0.78 BR9 A:EUL501 0.0 51.3 0.8 C08 A:EUL501 1.9 31.2 0.8 C07 A:EUL501 2.8 22.1 0.8 C03 A:EUL501 2.9 21.0 0.8 C02 A:EUL501 3.2 15.1 0.8 CB A:ALA388 3.5 30.6 1.0 O01 A:EUL501 3.5 24.2 0.8 CA A:ASN393 3.7 9.5 1.0 CA A:ALA388 3.8 23.3 1.0 CG2 A:ILE392 3.8 10.0 1.0 N A:ASN393 3.8 9.5 1.0 N10 A:EUL501 3.9 10.0 0.8 OD1 A:ASN393 4.0 16.3 1.0 CD1 A:LEU385 4.1 17.3 1.0 C A:ILE392 4.1 14.5 1.0 C06 A:EUL501 4.1 19.4 0.8 C04 A:EUL501 4.2 17.8 0.8 CB A:ASN393 4.2 9.1 1.0 O A:ILE392 4.2 10.3 1.0 NH1 A:ARG358 4.3 13.4 1.0 O A:HOH743 4.3 22.6 1.0 OG A:SER396 4.4 12.4 1.0 CG A:ASN393 4.4 18.1 1.0 CB A:SER396 4.6 12.2 1.0 CB A:ILE392 4.6 20.9 1.0 C05 A:EUL501 4.7 17.6 0.8 C A:ALA388 4.7 18.5 1.0 N A:ALA388 4.8 15.3 1.0 N12 A:EUL501 4.8 19.2 0.8 O A:ASP387 4.9 20.6 1.0 C11 A:EUL501 4.9 15.6 0.8 C A:ASN393 4.9 10.3 1.0 OD1 A:ASP387 5.0 22.9 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Mouse Cryptochrome 1 in Complex with Compound KL201


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Mouse Cryptochrome 1 in Complex with Compound KL201 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br501 b:59.0 occ:0.85 BR9 B:EUL501 0.0 59.0 0.8 C08 B:EUL501 2.0 40.8 0.8 C07 B:EUL501 2.9 36.2 0.8 C03 B:EUL501 2.9 28.0 0.8 C02 B:EUL501 3.2 20.3 0.8 O01 B:EUL501 3.5 30.1 0.8 CB B:ALA388 3.6 32.1 1.0 CA B:ASN393 3.7 13.8 1.0 CA B:ALA388 3.8 26.5 1.0 N B:ASN393 3.8 14.9 1.0 CG2 B:ILE392 3.9 19.6 1.0 N10 B:EUL501 3.9 13.9 0.8 OD1 B:ASN393 3.9 15.6 1.0 CD2 B:LEU385 4.0 13.5 1.0 C B:ILE392 4.0 15.4 1.0 O B:ILE392 4.1 14.1 1.0 CB B:ASN393 4.2 12.4 1.0 C06 B:EUL501 4.2 33.2 0.8 C04 B:EUL501 4.2 30.0 0.8 CG B:ASN393 4.3 14.8 1.0 NH1 B:ARG358 4.4 16.8 1.0 OG B:SER396 4.4 19.0 1.0 CB B:ILE392 4.4 25.2 1.0 O B:HOH763 4.6 20.1 1.0 CB B:SER396 4.6 22.0 1.0 C B:ALA388 4.7 22.6 1.0 C05 B:EUL501 4.7 30.9 0.8 N12 B:EUL501 4.7 19.7 0.8 N B:ALA388 4.8 17.0 1.0 OD1 B:ASP387 4.8 28.5 1.0 C11 B:EUL501 4.8 17.9 0.8 O B:ASP387 4.8 24.4 1.0 CA B:ILE392 4.9 18.6 1.0 C B:ASN393 4.9 17.4 1.0 O B:ASP389 5.0 25.3 1.0

S.Miller, Y.Aikawa, A.Sugiyama, Y.Nagai, A.Hara, T.Oshima, K.Amaike, S.A.Kay, K.Itami, T.Hirota. An Isoform-Selective Modulator of Cryptochrome 1 Regulates Circadian Rhythms in Mammals Cell Chem Biol V. 27 2020.
ISSN: ESSN 2451-9456
DOI: 10.1016/J.CHEMBIOL.2020.05.008