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Bromine in PDB 6htk: X-Ray Structure of the Tryptophan Lyase Nosl in Complex with (R)-(+)- Indoline-2-Carboxylate

Protein crystallography data

The structure of X-Ray Structure of the Tryptophan Lyase Nosl in Complex with (R)-(+)- Indoline-2-Carboxylate, PDB code: 6htk was solved by P.Amara, J.M.Mouesca, M.Bella, L.Martin, C.Saragaglia, S.Gambarelli, Y.Nicolet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.11 / 2.00
Space group P 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 94.650, 47.010, 114.080, 90.00, 108.91, 90.00
R / Rfree (%) 16.9 / 19.7

Other elements in 6htk:

The structure of X-Ray Structure of the Tryptophan Lyase Nosl in Complex with (R)-(+)- Indoline-2-Carboxylate also contains other interesting chemical elements:

Potassium (K) 1 atom
Iron (Fe) 8 atoms
Sodium (Na) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the X-Ray Structure of the Tryptophan Lyase Nosl in Complex with (R)-(+)- Indoline-2-Carboxylate (pdb code 6htk). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 6 binding sites of Bromine where determined in the X-Ray Structure of the Tryptophan Lyase Nosl in Complex with (R)-(+)- Indoline-2-Carboxylate, PDB code: 6htk:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine binding site 1 out of 6 in 6htk

Go back to Bromine Binding Sites List in 6htk
Bromine binding site 1 out of 6 in the X-Ray Structure of the Tryptophan Lyase Nosl in Complex with (R)-(+)- Indoline-2-Carboxylate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of X-Ray Structure of the Tryptophan Lyase Nosl in Complex with (R)-(+)- Indoline-2-Carboxylate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br504

b:47.6
occ:0.49
 NZ A:LYS290 3.2 52.8 1.0
C A:ARG286 3.5 39.1 1.0
N A:PRO287 3.7 38.0 1.0
O A:ARG286 3.7 39.3 1.0
CA A:ARG286 4.0 36.8 1.0
O A:HOH621 4.0 47.6 1.0
CG A:MET285 4.0 46.6 1.0
N A:ARG286 4.0 36.4 1.0
CA A:PRO287 4.1 41.1 1.0
O A:MET285 4.1 35.6 1.0
CD A:PRO287 4.1 41.2 1.0
C A:MET285 4.1 37.9 1.0
CB A:MET285 4.3 44.2 1.0
CG A:PRO287 4.4 43.5 1.0
CE A:LYS290 4.4 52.7 1.0
OG1 A:THR294 4.6 46.8 1.0
CB A:PRO287 4.8 44.5 1.0
CA A:MET285 4.9 39.4 1.0
O A:HOH865 5.0 54.7 1.0

Bromine binding site 2 out of 6 in 6htk

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Bromine binding site 2 out of 6 in the X-Ray Structure of the Tryptophan Lyase Nosl in Complex with (R)-(+)- Indoline-2-Carboxylate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of X-Ray Structure of the Tryptophan Lyase Nosl in Complex with (R)-(+)- Indoline-2-Carboxylate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br505

b:35.8
occ:0.58
 OE2 A:GLU170 3.0 37.9 0.5
CA A:HIS388 3.4 27.0 1.0
N A:HIS388 3.6 23.7 1.0
CD2 A:HIS388 3.9 27.9 1.0
CG A:ARG135 3.9 24.8 1.0
OD1 A:ASP387 4.0 37.2 1.0
CD A:GLU170 4.2 36.3 0.5
C A:HIS388 4.2 26.2 1.0
CB A:ARG135 4.3 23.1 1.0
CG2 A:VAL390 4.3 29.4 1.0
N A:PHE389 4.4 23.2 1.0
CB A:HIS388 4.5 22.6 1.0
CG A:HIS388 4.5 24.9 1.0
C A:ASP387 4.9 26.1 1.0
OE1 A:GLU170 4.9 39.7 0.5
CG A:GLU170 5.0 33.4 0.5
O A:HOH719 5.0 55.5 1.0

Bromine binding site 3 out of 6 in 6htk

Go back to Bromine Binding Sites List in 6htk
Bromine binding site 3 out of 6 in the X-Ray Structure of the Tryptophan Lyase Nosl in Complex with (R)-(+)- Indoline-2-Carboxylate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of X-Ray Structure of the Tryptophan Lyase Nosl in Complex with (R)-(+)- Indoline-2-Carboxylate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br506

b:36.9
occ:0.45
 O A:HOH632 2.9 27.1 1.0
O A:HOH915 3.5 49.9 1.0
N A:ARG82 3.5 28.6 1.0
CG A:ARG82 3.7 33.3 1.0
O A:HOH862 3.9 36.9 1.0
CD A:ARG80 3.9 39.4 1.0
CD A:ARG82 4.0 37.2 1.0
CB A:ARG82 4.1 30.0 1.0
CA A:PRO81 4.1 31.8 1.0
CG A:PRO385 4.2 30.4 1.0
C A:PRO81 4.3 28.6 1.0
NE A:ARG80 4.3 41.8 1.0
CD A:PRO385 4.4 29.4 1.0
CB A:PRO385 4.4 24.9 1.0
CA A:ARG82 4.4 28.5 1.0
CB A:PRO81 4.4 32.9 1.0
O A:PRO385 4.8 26.4 1.0

Bromine binding site 4 out of 6 in 6htk

Go back to Bromine Binding Sites List in 6htk
Bromine binding site 4 out of 6 in the X-Ray Structure of the Tryptophan Lyase Nosl in Complex with (R)-(+)- Indoline-2-Carboxylate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of X-Ray Structure of the Tryptophan Lyase Nosl in Complex with (R)-(+)- Indoline-2-Carboxylate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br509

b:32.0
occ:0.52
 O B:HOH720 3.1 26.0 1.0
O B:HOH1018 3.1 41.5 1.0
N B:ARG82 3.5 21.2 1.0
CG B:ARG82 3.7 25.6 1.0
O B:HOH822 3.8 41.8 1.0
CD B:ARG82 3.9 30.3 1.0
CB B:ARG82 4.0 20.6 1.0
CD B:ARG80 4.0 35.4 1.0
CA B:PRO81 4.2 27.6 1.0
CG B:PRO385 4.2 24.2 1.0
O B:HOH948 4.3 37.2 1.0
C B:PRO81 4.3 22.6 1.0
CD B:PRO385 4.3 25.2 1.0
CB B:PRO385 4.3 21.8 1.0
CA B:ARG82 4.4 21.8 1.0
NE B:ARG80 4.4 39.6 1.0
CB B:PRO81 4.6 27.2 1.0
O B:PRO385 4.9 22.6 1.0
O B:HOH938 4.9 55.2 1.0
CZ B:ARG80 4.9 39.1 1.0

Bromine binding site 5 out of 6 in 6htk

Go back to Bromine Binding Sites List in 6htk
Bromine binding site 5 out of 6 in the X-Ray Structure of the Tryptophan Lyase Nosl in Complex with (R)-(+)- Indoline-2-Carboxylate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of X-Ray Structure of the Tryptophan Lyase Nosl in Complex with (R)-(+)- Indoline-2-Carboxylate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br510

b:36.2
occ:0.68
 O B:HOH926 3.0 41.4 1.0
CA B:HIS388 3.4 20.4 1.0
O B:HOH754 3.5 37.2 1.0
N B:HIS388 3.7 18.9 1.0
CG B:ARG135 3.8 22.4 1.0
CD2 B:HIS388 3.8 19.6 1.0
C B:HIS388 4.2 18.5 1.0
CG2 B:VAL390 4.2 22.5 1.0
OD1 B:ASP387 4.2 26.4 1.0
CB B:ARG135 4.3 20.2 1.0
N B:PHE389 4.4 21.6 1.0
O B:HOH765 4.5 38.5 1.0
CB B:HIS388 4.5 17.2 1.0
CG B:HIS388 4.5 18.2 1.0
O B:HOH676 4.5 39.5 1.0
CG B:GLU170 4.6 32.8 1.0
CD B:ARG135 5.0 18.6 1.0
C B:ASP387 5.0 21.2 1.0
OE1 B:GLU170 5.0 58.4 1.0
NE2 B:HIS388 5.0 18.8 1.0

Bromine binding site 6 out of 6 in 6htk

Go back to Bromine Binding Sites List in 6htk
Bromine binding site 6 out of 6 in the X-Ray Structure of the Tryptophan Lyase Nosl in Complex with (R)-(+)- Indoline-2-Carboxylate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of X-Ray Structure of the Tryptophan Lyase Nosl in Complex with (R)-(+)- Indoline-2-Carboxylate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br512

b:45.9
occ:0.51
 O B:HOH961 3.0 50.4 1.0
NZ B:LYS290 3.1 52.1 1.0
O B:HOH922 3.3 34.6 1.0
C B:ARG286 3.4 26.5 1.0
O B:HOH920 3.4 49.6 1.0
N B:PRO287 3.5 24.8 1.0
O B:ARG286 3.6 26.9 1.0
CA B:ARG286 3.8 24.4 1.0
CD B:PRO287 3.9 24.4 1.0
N B:ARG286 3.9 21.7 1.0
CA B:PRO287 4.0 26.9 1.0
O B:MET285 4.0 24.5 1.0
C B:MET285 4.0 26.5 1.0
CE B:LYS290 4.2 47.6 1.0
CG B:PRO287 4.3 25.8 1.0
CB B:MET285 4.3 29.5 1.0
O B:HOH706 4.7 28.1 1.0
OG1 B:THR294 4.7 36.2 1.0
CE B:MET285 4.7 29.4 1.0
CB B:PRO287 4.7 26.6 1.0
O B:HOH928 4.8 35.2 1.0
CA B:MET285 4.8 25.1 1.0
O B:HOH850 4.8 55.0 1.0

Reference:

P.Amara, J.M.Mouesca, M.Bella, L.Martin, C.Saragaglia, S.Gambarelli, Y.Nicolet. Radical S-Adenosyl-L-Methionine Tryptophan Lyase (Nosl): How the Protein Controls the Carboxyl Radical •CO2-Migration. J.Am.Chem.Soc. V. 140 16661 2018.
ISSN: ESSN 1520-5126
PubMed: 30418774
DOI: 10.1021/JACS.8B09142
Page generated: Thu Jul 11 02:08:25 2024

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