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Bromine in PDB 1ovl: Crystal Structure of NURR1 Lbd

Protein crystallography data

The structure of Crystal Structure of NURR1 Lbd, PDB code: 1ovl was solved by Z.Wang, J.Liu, N.Walker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 500.00 / 2.20
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 80.383, 80.383, 227.370, 90.00, 90.00, 120.00
R / Rfree (%) n/a / n/a

Other elements in 1ovl:

The structure of Crystal Structure of NURR1 Lbd also contains other interesting chemical elements:

Potassium (K) 8 atoms
Iodine (I) 1 atom

Bromine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 19;

Binding sites:

The binding sites of Bromine atom in the Crystal Structure of NURR1 Lbd (pdb code 1ovl). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 19 binding sites of Bromine where determined in the Crystal Structure of NURR1 Lbd, PDB code: 1ovl:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 19 in 1ovl

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Bromine binding site 1 out of 19 in the Crystal Structure of NURR1 Lbd


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 NURR1 Lbd within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br801

b:19.8
occ:1.00
 OG B:SER501 3.1 17.0 1.0
OG A:SER501 3.1 17.4 1.0
CB A:SER501 3.6 17.7 1.0
CB B:SER501 3.7 16.5 1.0
CG A:ASP499 3.7 22.7 1.0
CG B:ASP499 3.7 25.1 1.0
N B:SER501 3.8 18.0 1.0
OD2 A:ASP499 3.8 23.7 1.0
CE1 B:HIS538 3.9 12.1 1.0
CG2 B:ILE500 3.9 20.5 1.0
CB A:ASP499 3.9 21.9 1.0
N A:SER501 3.9 17.9 1.0
CE1 A:HIS538 3.9 18.0 1.0
CB B:ASP499 3.9 24.0 1.0
OD1 B:ASP499 3.9 25.4 1.0
OD2 B:ASP499 4.0 27.1 1.0
OD1 A:ASP499 4.0 24.3 1.0
CG2 A:ILE500 4.0 22.3 1.0
NE2 A:HIS538 4.1 19.7 1.0
NE2 B:HIS538 4.2 14.0 1.0
CA B:SER501 4.4 17.4 1.0
N B:ILE500 4.4 20.8 1.0
CA A:SER501 4.4 18.2 1.0
N A:ILE500 4.5 20.8 1.0
O B:HOH906 4.5 19.7 1.0
O A:HOH825 4.6 23.6 1.0
C B:ILE500 4.8 18.4 1.0
C B:ASP499 4.9 21.6 1.0
C A:ILE500 4.9 19.0 1.0
C A:ASP499 4.9 22.6 1.0
CA B:ILE500 5.0 19.6 1.0
ND1 B:HIS538 5.0 17.1 1.0

Bromine binding site 2 out of 19 in 1ovl

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Bromine binding site 2 out of 19 in the Crystal Structure of NURR1 Lbd


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 NURR1 Lbd within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br803

b:44.3
occ:1.00
 N A:MET379 3.2 47.6 1.0
NE B:ARG370 3.3 22.0 1.0
CB A:MET379 3.6 50.7 1.0
CD B:ARG370 3.8 23.0 1.0
CA B:ALA367 3.8 20.9 1.0
CG A:MET379 3.8 51.8 1.0
N B:ALA367 3.8 20.3 1.0
CA A:MET379 4.0 51.1 1.0
C B:SER366 4.1 22.6 1.0
C A:ALA378 4.1 43.8 1.0
O B:SER366 4.1 24.1 1.0
CA A:ALA378 4.2 41.5 1.0
CB B:ALA367 4.3 18.8 1.0
CB B:SER366 4.3 25.2 1.0
CB B:ARG370 4.4 22.7 1.0
CZ B:ARG370 4.4 23.3 1.0
C A:MET379 4.6 53.0 1.0
NH2 B:ARG370 4.7 23.3 1.0
N A:THR380 4.7 55.4 1.0
CG B:ARG370 4.7 23.9 1.0
O B:HOH903 4.8 24.5 1.0
CB A:ALA378 4.9 40.1 1.0
CA B:SER366 4.9 24.6 1.0
CG2 A:THR380 4.9 58.2 1.0
OG1 A:THR380 4.9 58.9 1.0
O A:PRO377 4.9 34.4 1.0

Bromine binding site 3 out of 19 in 1ovl

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Bromine binding site 3 out of 19 in the Crystal Structure of NURR1 Lbd


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of NURR1 Lbd within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br804

b:42.2
occ:1.00
 N B:MET379 3.6 46.6 1.0
NE A:ARG370 3.7 24.2 1.0
CA A:ALA367 3.9 23.4 1.0
O A:SER366 4.0 25.2 1.0
N A:ALA367 4.0 23.9 1.0
C A:SER366 4.0 25.1 1.0
CA B:ALA378 4.1 40.2 1.0
CD A:ARG370 4.2 24.9 1.0
CG B:MET379 4.2 52.8 1.0
CB A:SER366 4.3 27.4 1.0
C B:ALA378 4.3 43.1 1.0
CB B:MET379 4.3 51.2 1.0
CB B:ALA378 4.4 40.1 1.0
CB A:ALA367 4.5 20.3 1.0
CA B:MET379 4.5 50.6 1.0
CB A:ARG370 4.6 23.0 1.0
CZ A:ARG370 4.8 24.9 1.0
CA A:SER366 4.8 26.5 1.0
NH2 A:ARG370 4.9 26.1 1.0
O B:HOH929 5.0 26.4 1.0

Bromine binding site 4 out of 19 in 1ovl

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Bromine binding site 4 out of 19 in the Crystal Structure of NURR1 Lbd


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of NURR1 Lbd within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br818

b:67.7
occ:1.00
 CA A:ARG548 3.9 30.9 1.0
N A:TYR551 3.9 29.6 1.0
CB A:ARG548 4.0 30.7 1.0
CA A:TYR551 4.0 28.5 1.0
C A:ARG548 4.1 33.5 1.0
CB A:TYR551 4.2 27.8 1.0
K A:K707 4.2 57.6 1.0
C A:ASN550 4.4 32.3 1.0
CD A:PRO549 4.4 36.7 1.0
CD2 A:TYR551 4.4 22.7 1.0
N A:ASN550 4.4 35.4 1.0
N A:PRO549 4.5 36.4 1.0
O A:ARG548 4.5 34.0 1.0
CG A:PRO549 4.6 37.2 1.0
CG A:TYR551 4.8 25.7 1.0
O A:ASN550 4.8 32.9 1.0
CA A:ASN550 5.0 34.6 1.0

Bromine binding site 5 out of 19 in 1ovl

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Bromine binding site 5 out of 19 in the Crystal Structure of NURR1 Lbd


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of NURR1 Lbd within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br800

b:21.3
occ:1.00
 K B:K705 3.2 41.9 1.0
N B:ARG548 3.5 20.8 1.0
CG1 B:VAL539 3.7 20.2 1.0
OG1 B:THR540 3.8 20.7 1.0
CB B:ASN547 3.9 14.0 1.0
CG B:LEU552 4.0 25.3 1.0
CB B:VAL539 4.0 19.8 1.0
O B:ARG548 4.0 21.6 1.0
C B:ARG548 4.1 21.3 1.0
O B:LYS536 4.1 21.0 1.0
CG B:LYS536 4.1 26.3 1.0
CA B:LYS536 4.1 23.4 1.0
CB B:LEU552 4.2 23.4 1.0
CA B:ASN547 4.2 17.6 1.0
CB B:LYS536 4.3 23.8 1.0
CA B:ARG548 4.4 20.7 1.0
C B:ASN547 4.4 19.1 1.0
CD1 B:LEU552 4.5 21.6 1.0
C B:LYS536 4.6 23.5 1.0
N B:PRO549 4.6 23.1 1.0
N B:THR540 4.7 20.0 1.0
CB B:ARG548 4.8 19.1 1.0
CG2 B:VAL539 4.8 20.6 1.0
O B:HOH927 4.8 26.8 1.0
CG B:ASN547 4.9 18.6 1.0

Bromine binding site 6 out of 19 in 1ovl

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Bromine binding site 6 out of 19 in the Crystal Structure of NURR1 Lbd


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of NURR1 Lbd within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br806

b:47.2
occ:1.00
 O E:HOH824 3.1 17.6 1.0
NZ C:LYS577 4.0 29.3 1.0
CE2 F:PHE598 4.2 50.5 1.0
O F:HOH846 4.2 49.1 1.0
CD2 C:LEU593 4.3 21.6 1.0
CD2 F:PHE598 4.4 51.3 1.0
CA E:GLY343 4.4 23.4 1.0
O F:HOH891 4.4 54.6 1.0
CD1 C:LEU593 4.4 22.7 1.0
CD2 E:LEU338 4.5 26.9 1.0
N E:GLY343 4.6 22.9 1.0
CE C:LYS577 4.6 29.6 1.0
CG C:LEU593 4.7 23.9 1.0
O E:HOH826 4.8 21.2 1.0

Bromine binding site 7 out of 19 in 1ovl

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Bromine binding site 7 out of 19 in the Crystal Structure of NURR1 Lbd


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Crystal Structure of NURR1 Lbd within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br805

b:48.2
occ:1.00
 NZ D:LYS554 2.8 33.5 1.0
CE D:LYS554 3.5 38.3 1.0
N D:ASN550 3.5 30.6 1.0
N D:TYR551 3.8 29.5 1.0
C D:ARG548 3.8 28.7 1.0
CA D:ARG548 3.9 27.6 1.0
C D:ASN550 4.0 31.5 1.0
CD D:PRO549 4.0 29.7 1.0
CA D:ASN550 4.0 32.0 1.0
N D:PRO549 4.0 30.1 1.0
CB D:ASN550 4.1 32.8 1.0
O D:ARG548 4.2 28.4 1.0
CG D:PRO549 4.3 29.7 1.0
CB D:ARG548 4.3 29.2 1.0
CA D:TYR551 4.4 25.7 1.0
C D:PRO549 4.6 30.8 1.0
CB D:TYR551 4.6 23.7 1.0
O D:ASN550 4.7 33.6 1.0
CG D:ARG548 4.7 29.0 1.0
OD1 D:ASN550 4.7 34.5 1.0
CA D:PRO549 4.8 30.3 1.0
CG D:ASN550 4.8 34.2 1.0
CD D:ARG548 4.8 33.6 1.0
CD D:LYS554 4.9 36.4 1.0

Bromine binding site 8 out of 19 in 1ovl

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Bromine binding site 8 out of 19 in the Crystal Structure of NURR1 Lbd


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Crystal Structure of NURR1 Lbd within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br809

b:50.8
occ:1.00
 O E:HOH837 2.8 33.1 1.0
N E:MET379 3.5 44.6 1.0
NE D:ARG370 3.5 29.0 1.0
CD D:ARG370 3.7 28.1 1.0
CB E:MET379 3.8 46.5 1.0
O D:SER366 4.0 30.4 1.0
CG E:MET379 4.1 45.7 1.0
CA D:ALA367 4.1 27.9 1.0
CB D:ARG370 4.2 25.2 1.0
CA E:MET379 4.2 46.9 1.0
C D:SER366 4.3 31.0 1.0
N D:ALA367 4.4 29.6 1.0
C E:ALA378 4.4 42.4 1.0
OG D:SER366 4.4 35.3 1.0
CA E:ALA378 4.4 39.6 1.0
CG D:ARG370 4.6 26.6 1.0
CB D:ALA367 4.7 27.9 1.0
CZ D:ARG370 4.7 28.4 1.0
C E:MET379 4.8 49.4 1.0
N E:THR380 4.9 50.5 1.0
CB E:ALA378 4.9 39.2 1.0

Bromine binding site 9 out of 19 in 1ovl

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Bromine binding site 9 out of 19 in the Crystal Structure of NURR1 Lbd


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of Crystal Structure of NURR1 Lbd within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br811

b:36.5
occ:1.00
 O D:HOH912 3.4 34.0 1.0
CG D:LYS522 4.1 31.3 1.0
CB D:LYS522 4.3 32.5 1.0
OE2 D:GLU526 5.0 38.0 1.0

Bromine binding site 10 out of 19 in 1ovl

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Bromine binding site 10 out of 19 in the Crystal Structure of NURR1 Lbd


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of Crystal Structure of NURR1 Lbd within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br817

b:51.0
occ:1.00
 O E:HOH898 2.9 31.5 1.0
OG E:SER501 2.9 30.1 1.0
N D:ILE500 3.4 22.9 1.0
CG2 E:ILE365 3.6 35.0 1.0
CB D:ASP499 3.8 22.3 1.0
CB E:SER501 3.9 26.4 1.0
CA D:ASP499 4.0 22.1 1.0
CG2 D:ILE500 4.0 26.8 1.0
CB D:ILE500 4.1 27.3 1.0
C D:ASP499 4.2 23.3 1.0
CE1 E:HIS538 4.4 24.2 1.0
CA D:ILE500 4.4 24.1 1.0
CG2 E:VAL369 4.6 27.4 1.0
O D:HOH818 4.8 11.9 1.0
OG E:SER366 4.9 35.2 1.0
CB E:ILE365 4.9 35.7 1.0
CA E:SER501 5.0 24.3 1.0
NE2 E:HIS538 5.0 22.3 1.0

Reference:

Z.Wang, G.Benoit, J.Liu, S.Prasad, P.Aarnisalo, X.Liu, H.Xu, N.Walker, T.Perlmann. Structure and Function of NURR1 Identifies A Class of Ligand-Independent Nuclear Receptors Nature V. 423 555 2003.
ISSN: ISSN 0028-0836
PubMed: 12774125
DOI: 10.1038/NATURE01645
Page generated: Wed Jul 10 17:08:34 2024

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