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Bromine in PDB 5i7h: Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 6 [3-(3-(4-Bromophenyl)Ureido)Benzoic Acid]

Enzymatic activity of Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 6 [3-(3-(4-Bromophenyl)Ureido)Benzoic Acid]

All present enzymatic activity of Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 6 [3-(3-(4-Bromophenyl)Ureido)Benzoic Acid]:
2.5.1.113;

Protein crystallography data

The structure of Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 6 [3-(3-(4-Bromophenyl)Ureido)Benzoic Acid], PDB code: 5i7h was solved by R.Schnell, S.Maric, G.Schneider, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 75.25 / 2.57
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 64.591, 76.089, 80.716, 94.33, 108.32, 107.66
R / Rfree (%) 20.1 / 26.5

Other elements in 5i7h:

The structure of Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 6 [3-(3-(4-Bromophenyl)Ureido)Benzoic Acid] also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Bromine Binding Sites:

The binding sites of Bromine atom in the Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 6 [3-(3-(4-Bromophenyl)Ureido)Benzoic Acid] (pdb code 5i7h). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 6 [3-(3-(4-Bromophenyl)Ureido)Benzoic Acid], PDB code: 5i7h:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 5i7h

Go back to Bromine Binding Sites List in 5i7h
Bromine binding site 1 out of 4 in the Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 6 [3-(3-(4-Bromophenyl)Ureido)Benzoic Acid]


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 6 [3-(3-(4-Bromophenyl)Ureido)Benzoic Acid] within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:45.0
occ:1.00
 BR A:68V401 0.0 45.0 1.0
CAQ A:68V401 1.9 33.9 1.0
CAI A:68V401 2.9 31.1 1.0
CAH A:68V401 2.9 31.6 1.0
CB A:ALA268 3.2 24.0 1.0
C A:GLU209 3.3 32.1 1.0
N A:PRO210 3.5 34.3 1.0
O A:GLU209 3.6 31.7 1.0
CA A:GLU209 3.6 30.4 1.0
O A:ALA208 3.7 24.3 1.0
CD A:PRO210 3.8 34.4 1.0
N A:GLU209 3.9 28.1 1.0
C A:ALA208 3.9 25.7 1.0
CG A:PRO210 4.1 34.2 1.0
CA A:PRO210 4.1 35.2 1.0
CAK A:68V401 4.2 30.1 1.0
CAJ A:68V401 4.2 30.1 1.0
CB A:ALA208 4.5 25.6 1.0
CA A:ALA268 4.7 23.8 1.0
CB A:PRO210 4.7 36.0 1.0
CAR A:68V401 4.7 29.2 1.0
CB A:VAL242 4.7 30.4 1.0
CA A:ALA208 4.9 24.3 1.0
O A:VAL242 4.9 27.7 1.0

Bromine binding site 2 out of 4 in 5i7h

Go back to Bromine Binding Sites List in 5i7h
Bromine binding site 2 out of 4 in the Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 6 [3-(3-(4-Bromophenyl)Ureido)Benzoic Acid]


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 6 [3-(3-(4-Bromophenyl)Ureido)Benzoic Acid] within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:46.3
occ:1.00
 BR B:68V401 0.0 46.3 1.0
CAQ B:68V401 2.0 37.7 1.0
CAI B:68V401 2.9 36.4 1.0
CAH B:68V401 2.9 34.4 1.0
C B:GLU209 3.2 30.5 1.0
CB B:ALA268 3.3 24.2 1.0
N B:PRO210 3.3 31.9 1.0
CA B:GLU209 3.5 29.6 1.0
N B:GLU209 3.6 26.7 1.0
O B:GLU209 3.6 31.8 1.0
CD B:PRO210 3.8 32.6 1.0
C B:ALA208 3.8 23.5 1.0
CA B:PRO210 3.9 34.0 1.0
O B:ALA208 4.0 23.9 1.0
O B:HOH554 4.0 23.2 1.0
CAK B:68V401 4.2 34.9 1.0
CAJ B:68V401 4.2 33.2 1.0
CB B:ALA208 4.3 21.4 1.0
CB B:PRO210 4.4 33.6 1.0
CG B:PRO210 4.6 33.1 1.0
CB B:VAL242 4.7 26.3 1.0
CA B:ALA208 4.7 21.8 1.0
CA B:ALA268 4.7 24.8 1.0
CAR B:68V401 4.7 34.7 1.0
O B:VAL242 4.8 28.7 1.0

Bromine binding site 3 out of 4 in 5i7h

Go back to Bromine Binding Sites List in 5i7h
Bromine binding site 3 out of 4 in the Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 6 [3-(3-(4-Bromophenyl)Ureido)Benzoic Acid]


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 6 [3-(3-(4-Bromophenyl)Ureido)Benzoic Acid] within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br401

b:61.2
occ:1.00
 BR C:68V401 0.0 61.2 1.0
CAQ C:68V401 1.9 44.8 1.0
CAI C:68V401 2.8 41.7 1.0
CAH C:68V401 2.8 41.3 1.0
CB C:ALA268 3.0 36.7 1.0
C C:GLU209 3.4 51.7 1.0
N C:PRO210 3.6 57.4 1.0
CA C:GLU209 3.6 50.6 1.0
O C:GLU209 3.6 51.1 1.0
N C:GLU209 3.7 50.4 1.0
C C:ALA208 3.9 45.7 1.0
CA C:PRO210 4.1 58.9 1.0
CAK C:68V401 4.1 40.5 1.0
CAJ C:68V401 4.1 40.3 1.0
O C:ALA208 4.1 41.8 1.0
CB C:ALA208 4.2 44.9 1.0
CD C:PRO210 4.2 57.5 1.0
CA C:ALA268 4.5 37.6 1.0
CAR C:68V401 4.6 38.5 1.0
CA C:ALA208 4.7 44.6 1.0
CB C:PRO210 4.7 58.3 1.0
CB C:VAL242 4.8 46.0 1.0
O C:SER265 4.9 36.9 1.0
C C:ALA268 5.0 40.2 1.0

Bromine binding site 4 out of 4 in 5i7h

Go back to Bromine Binding Sites List in 5i7h
Bromine binding site 4 out of 4 in the Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 6 [3-(3-(4-Bromophenyl)Ureido)Benzoic Acid]


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 6 [3-(3-(4-Bromophenyl)Ureido)Benzoic Acid] within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br401

b:46.8
occ:1.00
 BR D:68V401 0.0 46.8 1.0
CAQ D:68V401 1.9 35.4 1.0
CAH D:68V401 2.8 32.1 1.0
CAI D:68V401 2.9 33.0 1.0
CB D:ALA268 3.3 23.6 1.0
CA D:GLU209 3.6 30.9 1.0
C D:GLU209 3.6 29.9 1.0
N D:PRO210 3.7 29.3 1.0
CD D:PRO210 3.7 28.2 1.0
N D:GLU209 3.8 30.1 1.0
O D:ALA208 3.9 29.4 1.0
C D:ALA208 4.0 29.1 1.0
CD2 D:LEU219 4.1 31.3 1.0
CAJ D:68V401 4.1 30.2 1.0
CG D:PRO210 4.1 29.7 1.0
O D:GLU209 4.1 29.1 1.0
CAK D:68V401 4.2 30.0 1.0
CA D:PRO210 4.5 30.2 1.0
CB D:ALA208 4.6 29.4 1.0
CAR D:68V401 4.6 28.8 1.0
CA D:ALA268 4.7 23.7 1.0
O D:SER265 4.7 24.5 1.0
CA D:ALA208 4.9 29.0 1.0
CB D:PRO210 5.0 29.8 1.0

Reference:

K.Brunner, S.Maric, R.S.Reshma, H.Almqvist, B.Seashore-Ludlow, A.L.Gustavsson, O.Poyraz, P.Yogeeswari, T.Lundback, M.Vallin, D.Sriram, R.Schnell, G.Schneider. Inhibitors of the Cysteine Synthase Cysm with Antibacterial Potency Against Dormant Mycobacterium Tuberculosis. J.Med.Chem. V. 59 6848 2016.
ISSN: ISSN 0022-2623
PubMed: 27379713
DOI: 10.1021/ACS.JMEDCHEM.6B00674
Page generated: Sat Dec 12 02:26:45 2020

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