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Bromine in PDB 8oqt: Structure of Mycobacterium Tuberculosis Beta-Oxidation Trifunctional Enzyme in Complex with Fragment-M-91

Enzymatic activity of Structure of Mycobacterium Tuberculosis Beta-Oxidation Trifunctional Enzyme in Complex with Fragment-M-91

All present enzymatic activity of Structure of Mycobacterium Tuberculosis Beta-Oxidation Trifunctional Enzyme in Complex with Fragment-M-91:
1.1.1.35;

Protein crystallography data

The structure of Structure of Mycobacterium Tuberculosis Beta-Oxidation Trifunctional Enzyme in Complex with Fragment-M-91, PDB code: 8oqt was solved by S.Dalwani, R.K.Wierenga, R.Venkatesan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 54.59 / 2.62
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 247.476, 133.228, 115.928, 90, 109.65, 90
R / Rfree (%) 19.9 / 24.6

Bromine Binding Sites:

The binding sites of Bromine atom in the Structure of Mycobacterium Tuberculosis Beta-Oxidation Trifunctional Enzyme in Complex with Fragment-M-91 (pdb code 8oqt). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 6 binding sites of Bromine where determined in the Structure of Mycobacterium Tuberculosis Beta-Oxidation Trifunctional Enzyme in Complex with Fragment-M-91, PDB code: 8oqt:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine binding site 1 out of 6 in 8oqt

Go back to Bromine Binding Sites List in 8oqt
Bromine binding site 1 out of 6 in the Structure of Mycobacterium Tuberculosis Beta-Oxidation Trifunctional Enzyme in Complex with Fragment-M-91


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of Mycobacterium Tuberculosis Beta-Oxidation Trifunctional Enzyme in Complex with Fragment-M-91 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br809

b:127.1
occ:1.00
 BR B:VXC809 0.0 127.1 1.0
C2 B:VXC809 1.9 84.5 1.0
C1 B:VXC809 2.8 76.7 1.0
C3 B:VXC809 2.8 68.9 1.0
CE B:MET73 3.6 69.6 1.0
CG2 B:VAL70 3.6 62.5 1.0
CA B:VAL70 3.9 39.3 1.0
N B:VAL70 4.0 40.0 1.0
C B:GLY68 4.1 52.5 1.0
C B:VXC809 4.1 57.4 1.0
C4 B:VXC809 4.1 55.0 1.0
CA B:GLY68 4.2 34.8 1.0
SD B:MET73 4.2 68.5 1.0
C B:ASP69 4.2 46.2 1.0
N B:ASP69 4.3 52.3 1.0
CB B:VAL70 4.3 42.2 1.0
O B:ASP69 4.3 62.3 1.0
N B:GLY68 4.3 38.4 1.0
O B:GLY68 4.4 57.5 1.0
CB B:MET73 4.6 19.5 1.0
C5 B:VXC809 4.6 48.5 1.0
BR B:VXC810 4.7 149.0 1.0
CG1 B:VAL70 4.8 38.7 1.0
SD B:MET300 4.9 41.7 1.0
CD1 B:LEU146 4.9 40.5 1.0
CA B:ASP69 5.0 46.4 1.0

Bromine binding site 2 out of 6 in 8oqt

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Bromine binding site 2 out of 6 in the Structure of Mycobacterium Tuberculosis Beta-Oxidation Trifunctional Enzyme in Complex with Fragment-M-91


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of Mycobacterium Tuberculosis Beta-Oxidation Trifunctional Enzyme in Complex with Fragment-M-91 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br810

b:149.0
occ:1.00
 BR B:VXC810 0.0 149.0 1.0
C2 B:VXC810 1.9 59.6 1.0
C1 B:VXC810 2.8 62.4 1.0
C3 B:VXC810 2.8 52.8 1.0
O B:MET30 3.3 42.6 1.0
CE B:MET73 3.5 69.6 1.0
O B:ASP69 3.7 62.3 1.0
N B:ASP69 3.9 52.3 1.0
C B:VXC810 4.1 69.7 1.0
C4 B:VXC810 4.1 52.6 1.0
CB B:ASP69 4.3 44.9 1.0
C B:ASP69 4.3 46.2 1.0
CA B:ASP69 4.4 46.4 1.0
C B:MET30 4.5 31.9 1.0
C1 B:GOL801 4.6 29.0 1.0
C5 B:VXC810 4.6 57.3 1.0
BR B:VXC811 4.7 376.0 1.0
O1 B:GOL801 4.7 19.2 1.0
BR B:VXC809 4.7 127.1 1.0
CB B:MET73 4.8 19.5 1.0
C B:GLY68 4.8 52.5 1.0
CA B:ASN31 4.8 29.2 1.0
CA B:GLY68 4.8 34.8 1.0

Bromine binding site 3 out of 6 in 8oqt

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Bromine binding site 3 out of 6 in the Structure of Mycobacterium Tuberculosis Beta-Oxidation Trifunctional Enzyme in Complex with Fragment-M-91


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Structure of Mycobacterium Tuberculosis Beta-Oxidation Trifunctional Enzyme in Complex with Fragment-M-91 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br811

b:376.0
occ:1.00
 BR B:VXC811 0.0 376.0 1.0
C2 B:VXC811 1.9 25.2 1.0
C3 B:VXC811 2.8 43.8 1.0
C1 B:VXC811 2.8 42.6 1.0
CG1 B:VAL84 4.1 23.6 1.0
C4 B:VXC811 4.1 43.3 1.0
C B:VXC811 4.1 34.1 1.0
CG2 B:THR87 4.2 20.2 1.0
O1 B:GOL801 4.2 19.2 1.0
CE2 B:PHE287 4.2 24.6 1.0
CE B:MET73 4.2 69.6 1.0
C1 B:VXC810 4.3 62.4 1.0
C2 B:VXC810 4.3 59.6 1.0
CB B:THR87 4.4 29.0 1.0
CA B:VAL84 4.5 22.1 1.0
O B:VAL84 4.6 19.7 1.0
CG2 B:VAL84 4.6 23.8 1.0
CB B:VAL84 4.6 19.4 1.0
C5 B:VXC811 4.6 39.5 1.0
CG B:MET73 4.7 41.0 1.0
BR B:VXC810 4.7 149.0 1.0
CZ B:PHE287 4.7 24.0 1.0
C B:VXC810 4.8 69.7 1.0
C1 B:GOL801 4.8 29.0 1.0
OG1 B:THR87 4.8 32.2 1.0
C3 B:VXC810 4.9 52.8 1.0
SD B:MET73 4.9 68.5 1.0

Bromine binding site 4 out of 6 in 8oqt

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Bromine binding site 4 out of 6 in the Structure of Mycobacterium Tuberculosis Beta-Oxidation Trifunctional Enzyme in Complex with Fragment-M-91


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Structure of Mycobacterium Tuberculosis Beta-Oxidation Trifunctional Enzyme in Complex with Fragment-M-91 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br808

b:168.5
occ:1.00
 BR A:VXC808 0.0 168.5 1.0
C2 A:VXC808 1.9 90.6 1.0
C1 A:VXC808 2.8 86.4 1.0
C3 A:VXC808 2.8 85.4 1.0
SD A:MET73 3.6 95.7 1.0
CE A:MET73 3.7 62.5 1.0
CA A:GLY68 3.8 70.3 1.0
C A:GLY68 3.8 60.1 1.0
CG2 A:VAL70 4.0 48.8 1.0
N A:GLY68 4.0 61.8 1.0
N A:ASP69 4.1 74.6 1.0
C A:VXC808 4.1 76.8 1.0
C4 A:VXC808 4.1 62.0 1.0
N A:VAL70 4.2 52.7 1.0
CA A:VAL70 4.2 41.9 1.0
C A:ASP69 4.2 73.0 1.0
O A:GLY68 4.3 54.2 1.0
CB A:MET73 4.3 52.9 1.0
O A:ASP69 4.3 70.1 1.0
CG A:MET73 4.6 61.8 1.0
C5 A:VXC808 4.6 72.3 1.0
CD1 A:LEU146 4.7 23.5 1.0
CB A:VAL70 4.7 33.4 1.0
BR A:VXC809 4.8 201.7 1.0
CA A:ASP69 4.9 82.9 1.0
O2 A:GOL801 4.9 43.9 1.0

Bromine binding site 5 out of 6 in 8oqt

Go back to Bromine Binding Sites List in 8oqt
Bromine binding site 5 out of 6 in the Structure of Mycobacterium Tuberculosis Beta-Oxidation Trifunctional Enzyme in Complex with Fragment-M-91


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Structure of Mycobacterium Tuberculosis Beta-Oxidation Trifunctional Enzyme in Complex with Fragment-M-91 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br809

b:201.7
occ:1.00
 BR A:VXC809 0.0 201.7 1.0
C2 A:VXC809 1.9 83.4 1.0
C3 A:VXC809 2.8 97.7 1.0
C1 A:VXC809 2.8 63.5 1.0
N A:ASP69 3.4 74.6 1.0
O A:ASP69 3.4 70.1 1.0
CE A:MET73 3.5 62.5 1.0
CB A:ASP69 3.6 85.0 1.0
O A:MET30 3.7 58.5 1.0
CA A:ASP69 3.8 82.9 1.0
C A:ASP69 4.0 73.0 1.0
C4 A:VXC809 4.1 86.6 1.0
C A:VXC809 4.1 54.9 1.0
C A:GLY68 4.5 60.1 1.0
C5 A:VXC809 4.6 67.3 1.0
CB A:THR72 4.6 31.7 1.0
O3 A:GOL801 4.7 23.5 1.0
CA A:GLY68 4.7 70.3 1.0
BR A:VXC808 4.8 168.5 1.0
CB A:MET73 4.9 52.9 1.0
C A:MET30 4.9 43.8 1.0
CG A:ASP69 4.9 73.2 1.0
N A:MET73 5.0 41.1 1.0
BR A:VXC810 5.0 111.2 1.0

Bromine binding site 6 out of 6 in 8oqt

Go back to Bromine Binding Sites List in 8oqt
Bromine binding site 6 out of 6 in the Structure of Mycobacterium Tuberculosis Beta-Oxidation Trifunctional Enzyme in Complex with Fragment-M-91


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Structure of Mycobacterium Tuberculosis Beta-Oxidation Trifunctional Enzyme in Complex with Fragment-M-91 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br810

b:111.2
occ:1.00
 BR A:VXC810 0.0 111.2 1.0
C2 A:VXC810 1.9 78.1 1.0
C3 A:VXC810 2.8 79.6 1.0
C1 A:VXC810 2.8 65.5 1.0
CE A:MET73 3.6 62.5 1.0
CG1 A:VAL84 4.0 25.8 1.0
CE2 A:PHE287 4.1 21.6 1.0
C3 A:VXC809 4.1 97.7 1.0
C4 A:VXC810 4.1 63.2 1.0
C A:VXC810 4.1 59.1 1.0
CG2 A:THR87 4.2 28.7 1.0
O3 A:GOL801 4.2 23.5 1.0
CB A:THR87 4.3 31.8 1.0
CA A:VAL84 4.4 28.0 1.0
O A:VAL84 4.4 44.4 1.0
CG2 A:VAL84 4.5 28.8 1.0
CB A:VAL84 4.5 34.9 1.0
CG1 A:VAL88 4.5 21.6 1.0
C4 A:VXC809 4.6 86.6 1.0
C5 A:VXC810 4.6 57.8 1.0
C2 A:VXC809 4.6 83.4 1.0
CZ A:PHE287 4.7 22.0 1.0
SD A:MET73 4.8 95.7 1.0
OG1 A:THR87 4.8 40.9 1.0
C A:VAL84 4.9 30.8 1.0
BR A:VXC809 5.0 201.7 1.0

Reference:

S.Dalwani, A.Metz, F.U.Huschmann, M.S.Weiss, R.K.Wierenga, R.Venkatesan. Crystallographic Fragment Binding Studies of the Mycobacterium Tuberculosis Trifunctional Enzyme Suggest Binding Pockets For the Tails of the Acyl-Coa Substrates at Its Active Sites and A Potential Substrate Channeling Path Between Them Biorxiv 2024.
ISSN: ISSN 2692-8205
DOI: 10.1101/2024.01.11.575214
Page generated: Thu Jul 11 05:26:07 2024

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