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

Protein crystallography data

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

Other elements in 6dda:

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

Potassium (K) 5 atoms

Bromine Binding Sites:

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 6dda

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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 6dda

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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 6dda

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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 6dda

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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 6dda

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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 6dda

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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 6dda

Go back to Bromine Binding Sites List in 6dda
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

Reference:

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
Page generated: Mon Jul 7 09:44:54 2025

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