Bromine in PDB 6dda: NURR1 Covalently Modified By A Dopamine Metabolite

The structure of NURR1 Covalently Modified By A Dopamine Metabolite, PDB code: 6dda was solved by J.M.Bruning, Y.Wang, F.Otrabella, T.Boxue, H.Liu, P.Bhattacharya, S.Guo, J.M.Holton, R.J.Fletterick, M.P.Jacobson, P.M.England, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.29 / 3.20
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	80.586, 80.586, 225.805, 90.00, 90.00, 120.00
R / Rfree (%)	25 / 29.5

The structure of NURR1 Covalently Modified By A Dopamine Metabolite also contains other interesting chemical elements:

Potassium

(K)

5 atoms

The binding sites of Bromine atom in the NURR1 Covalently Modified By A Dopamine Metabolite (pdb code 6dda). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 7 binding sites of Bromine where determined in the NURR1 Covalently Modified By A Dopamine Metabolite, PDB code: 6dda:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7;

Bromine binding site 1 out of 7 in the NURR1 Covalently Modified By A Dopamine Metabolite


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of NURR1 Covalently Modified By A Dopamine Metabolite within 5.0Å range: probe atom residue distance (Å) B Occ A:Br601 b:78.8 occ:0.62 K B:K601 2.9 88.0 0.9 NE A:ARG370 3.3 0.7 1.0 NH1 A:ARG370 3.4 0.7 1.0 O A:SER366 3.6 88.1 1.0 N B:MET379 3.7 0.5 1.0 CZ A:ARG370 3.8 0.9 1.0 C A:SER366 3.9 88.2 1.0 CB A:ARG370 4.0 91.1 1.0 CG B:MET379 4.0 97.3 1.0 CA B:ALA378 4.1 1.0 1.0 N A:ALA367 4.1 87.2 1.0 CA A:ALA367 4.2 86.3 1.0 CB A:SER366 4.2 95.7 1.0 CB B:MET379 4.4 0.3 1.0 CG A:ARG370 4.4 95.4 1.0 C B:ALA378 4.5 1.0 1.0 CD A:ARG370 4.5 0.8 1.0 CA A:SER366 4.6 90.1 1.0 O B:PRO377 4.7 93.0 1.0 CB B:ALA378 4.7 0.2 1.0 CA B:MET379 4.7 0.8 1.0

Bromine binding site 2 out of 7 in the NURR1 Covalently Modified By A Dopamine Metabolite


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of NURR1 Covalently Modified By A Dopamine Metabolite within 5.0Å range: probe atom residue distance (Å) B Occ A:Br602 b:95.5 occ:0.53 OD1 A:ASP436 3.4 0.2 1.0 NE A:ARG418 3.6 98.6 1.0 CG A:ARG418 3.8 94.1 1.0 CD A:ARG418 4.0 99.6 1.0 CZ A:ARG418 4.4 0.7 1.0 CG A:ASP436 4.5 0.3 1.0 CB A:PHE439 4.5 83.6 1.0 CD2 A:PHE439 4.6 87.7 1.0 CG A:PHE439 4.6 83.6 1.0 NH2 A:ARG418 4.7 1.0 1.0 OE2 A:GLU422 4.7 0.7 1.0 CE2 A:PHE427 4.7 86.3 1.0 CB A:GLN435 4.7 98.7 1.0 O A:GLN435 4.7 89.8 1.0 N A:ASP436 4.8 99.7 1.0 C A:GLN435 4.8 94.6 1.0 CA A:ASP436 4.8 99.9 1.0 OE1 A:GLN435 4.9 0.3 1.0

Bromine binding site 3 out of 7 in the NURR1 Covalently Modified By A Dopamine Metabolite


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of NURR1 Covalently Modified By A Dopamine Metabolite within 5.0Å range: probe atom residue distance (Å) B Occ A:Br603 b:91.3 occ:0.72 N A:MET379 3.4 0.3 1.0 CD B:ARG370 3.6 99.3 1.0 CB A:MET379 3.8 0.4 1.0 CG A:MET379 3.8 0.9 1.0 CA B:ALA367 4.0 92.5 1.0 N B:ALA367 4.1 90.8 1.0 CA A:MET379 4.1 0.7 1.0 O B:SER366 4.2 86.5 1.0 C B:SER366 4.2 87.9 1.0 CA A:ALA378 4.2 0.0 1.0 C A:ALA378 4.3 0.1 1.0 CB B:ARG370 4.3 89.5 1.0 CB B:ALA367 4.6 96.6 1.0 CG B:ARG370 4.6 93.5 1.0 NE B:ARG370 4.6 0.7 1.0 CB B:SER366 4.7 91.6 1.0 C A:MET379 4.8 0.2 1.0 CB A:ALA378 4.9 0.1 1.0 NH2 B:ARG370 4.9 98.6 1.0 O A:PRO377 4.9 99.9 1.0 N A:THR380 5.0 0.2 1.0

Bromine binding site 4 out of 7 in the NURR1 Covalently Modified By A Dopamine Metabolite


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of NURR1 Covalently Modified By A Dopamine Metabolite within 5.0Å range: probe atom residue distance (Å) B Occ A:Br604 b:0.5 occ:0.62 NH1 A:ARG572 3.3 0.5 1.0 CD A:ARG572 3.8 0.9 1.0 CA A:GLY480 4.1 0.0 1.0 N A:GLU481 4.2 0.1 1.0 CD2 A:TYR575 4.3 0.0 1.0 CZ A:ARG572 4.3 0.6 1.0 NE A:ARG572 4.5 0.5 1.0 CG A:TYR575 4.5 0.7 1.0 O A:PHE479 4.6 0.2 1.0 K A:K606 4.7 0.1 1.0 CE2 A:TYR575 4.7 0.4 1.0 C A:GLY480 4.7 0.4 1.0 CA A:ARG572 4.8 0.7 1.0 CB A:TYR575 4.8 0.4 1.0 CG A:GLU481 4.9 0.2 1.0 CB A:ARG572 4.9 96.7 1.0 CG A:ARG572 5.0 97.7 1.0

Bromine binding site 5 out of 7 in the NURR1 Covalently Modified By A Dopamine Metabolite


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of NURR1 Covalently Modified By A Dopamine Metabolite within 5.0Å range: probe atom residue distance (Å) B Occ C:Br601 b:0.9 occ:0.55 BR C:BR602 2.9 0.9 0.7 CA C:ALA367 3.0 0.9 1.0 CB C:ALA367 3.2 0.8 1.0 N C:ALA367 3.4 0.5 1.0 C C:SER366 4.0 0.8 1.0 O C:SER366 4.2 0.6 1.0 C C:ALA367 4.4 0.3 1.0 CD C:ARG370 4.6 0.2 1.0 CB C:SER366 4.6 0.6 1.0 NE C:ARG370 4.7 1.0 1.0 O C:ALA367 4.7 0.9 1.0 CB C:ARG370 4.8 0.7 1.0 CA C:SER366 5.0 0.8 1.0

Bromine binding site 6 out of 7 in the NURR1 Covalently Modified By A Dopamine Metabolite


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of NURR1 Covalently Modified By A Dopamine Metabolite within 5.0Å range: probe atom residue distance (Å) B Occ C:Br602 b:0.9 occ:0.67 BR C:BR601 2.9 0.9 0.6 NE C:ARG370 3.5 1.0 1.0 CB C:SER366 4.0 0.6 1.0 NH1 C:ARG370 4.1 0.2 1.0 O C:SER366 4.2 0.6 1.0 CZ C:ARG370 4.2 0.7 1.0 CD C:ARG370 4.3 0.2 1.0 C C:SER366 4.3 0.8 1.0 N C:ALA367 4.7 0.5 1.0 CA C:SER366 4.8 0.8 1.0 CB C:ARG370 4.8 0.7 1.0 CA C:ALA367 4.9 0.9 1.0 OG C:SER366 4.9 0.2 1.0

Bromine binding site 7 out of 7 in the NURR1 Covalently Modified By A Dopamine Metabolite


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of NURR1 Covalently Modified By A Dopamine Metabolite within 5.0Å range: probe atom residue distance (Å) B Occ C:Br603 b:0.9 occ:0.65 OD2 C:ASP499 4.3 0.8 1.0 CB C:ASP499 4.4 0.0 1.0 CG2 C:ILE500 4.6 0.1 1.0 CG C:ASP499 4.7 0.2 1.0 OG C:SER501 5.0 0.3 1.0

J.M.Bruning, Y.Wang, F.Oltrabella, B.Tian, S.A.Kholodar, H.Liu, P.Bhattacharya, S.Guo, J.M.Holton, R.J.Fletterick, M.P.Jacobson, P.M.England. Covalent Modification and Regulation of the Nuclear Receptor NURR1 By A Dopamine Metabolite. Cell Chem Biol V. 26 674 2019.
ISSN: ESSN 2451-9456
PubMed: 30853418
DOI: 10.1016/J.CHEMBIOL.2019.02.002