Bromine in PDB 7nos: Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole.

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole.

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole.:
2.1.3.3;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole., PDB code: 7nos was solved by V.Mendes, P.Gupta, A.Burgess, V.Sebastian-Perez, E.Cattermole, C.Meghir, T.L.Blundell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 53.91 / 1.77
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 91.995, 143.606, 97.815, 90, 117.48, 90
R / Rfree (%) 17 / 19.2

Other elements in 7nos:

The structure of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole. also contains other interesting chemical elements:

Fluorine (F) 9 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole. (pdb code 7nos). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole., PDB code: 7nos:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in 7nos

Go back to Bromine Binding Sites List in 7nos
Bromine binding site 1 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole.


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 Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br403

b:85.0
occ:1.00
 BR1 A:UJZ403 0.0 85.0 1.0
C02 A:UJZ403 2.0 60.6 1.0
C03 A:UJZ403 2.9 50.4 1.0
C10 A:UJZ403 3.0 65.6 1.0
N09 A:UJZ403 3.5 72.2 1.0
CD1 A:LEU78 3.6 73.7 1.0
CD1 A:ILE45 3.7 39.7 1.0
CG1 A:ILE45 4.0 33.9 1.0
CG1 A:VAL71 4.1 52.0 1.0
C04 A:UJZ403 4.2 55.3 1.0
CG2 C:THR51 4.3 55.2 1.0
CE1 C:PHE55 4.4 35.8 1.0
CG2 A:ILE45 4.4 33.0 1.0
C06 A:UJZ403 4.4 65.0 1.0
CB A:VAL71 4.5 40.8 1.0
CG2 A:VAL71 4.6 47.0 1.0
OG1 A:THR76 4.6 79.0 1.0
CZ C:PHE55 4.6 35.9 1.0
CG A:LEU78 4.7 77.6 1.0
CD2 A:LEU91 4.8 38.5 1.0
CD1 A:LEU91 4.8 32.5 1.0
CG2 A:THR87 4.8 43.8 1.0
CB A:ILE45 4.8 33.8 1.0
C05 A:UJZ403 4.9 56.5 1.0
C08 A:UJZ403 4.9 74.1 1.0

Bromine binding site 2 out of 3 in 7nos

Go back to Bromine Binding Sites List in 7nos
Bromine binding site 2 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole.


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 Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br602

b:91.8
occ:1.00
 BR1 D:UJZ602 0.0 91.8 1.0
C02 D:UJZ602 2.1 64.6 1.0
C03 D:UJZ602 3.0 53.8 1.0
C10 D:UJZ602 3.1 64.3 1.0
CD2 D:LEU78 3.6 82.3 1.0
N09 D:UJZ602 3.6 73.4 1.0
CD1 D:ILE45 3.6 42.7 1.0
CG1 D:ILE45 3.7 38.1 1.0
CG2 D:ILE45 3.9 38.5 1.0
CG2 F:THR51 4.0 54.2 1.0
CG1 D:VAL71 4.1 56.0 1.0
CG D:LEU78 4.2 70.8 1.0
CD1 D:LEU78 4.2 70.3 1.0
CG2 D:VAL71 4.3 48.3 1.0
CE1 F:PHE55 4.3 39.4 1.0
C04 D:UJZ602 4.3 55.1 1.0
CB D:VAL71 4.4 45.0 1.0
C06 D:UJZ602 4.5 65.8 1.0
CB D:ILE45 4.5 35.2 1.0
CZ F:PHE55 4.7 36.5 1.0
CD2 D:LEU91 4.9 36.9 1.0
CG2 D:THR87 4.9 46.5 1.0
C05 D:UJZ602 4.9 59.5 1.0
OG D:SER75 5.0 99.9 1.0

Bromine binding site 3 out of 3 in 7nos

Go back to Bromine Binding Sites List in 7nos
Bromine binding site 3 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole.


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 Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole. within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Br401

b:104.1
occ:1.00
 BR1 F:UJZ401 0.0 104.1 1.0
C02 F:UJZ401 2.1 74.9 1.0
C03 F:UJZ401 2.9 64.4 1.0
C10 F:UJZ401 3.2 76.9 1.0
CD1 F:ILE45 3.6 41.5 1.0
CG1 F:ILE45 3.7 37.7 1.0
N09 F:UJZ401 3.7 78.2 1.0
CD2 F:LEU78 3.7 69.8 1.0
CG2 F:ILE45 4.0 34.6 1.0
CG1 F:VAL71 4.0 50.6 1.0
CD1 F:LEU78 4.1 59.1 1.0
CG F:LEU78 4.1 64.9 1.0
CG2 F:VAL71 4.1 41.8 1.0
C04 F:UJZ401 4.2 63.5 1.0
CB F:VAL71 4.3 37.6 1.0
C06 F:UJZ401 4.5 74.3 1.0
CB F:ILE45 4.5 34.5 1.0
CG2 E:THR51 4.6 61.3 1.0
CD2 F:LEU91 4.8 41.8 1.0
CE2 E:PHE55 4.8 51.0 1.0
CD1 F:LEU91 4.9 38.5 1.0
C05 F:UJZ401 4.9 69.0 1.0
CG2 F:THR87 4.9 47.3 1.0

Reference:

P.Gupta, S.E.Thomas, S.A.Zaidan, M.A.Pasillas, J.Cory-Wright, V.Sebastian-Perez, A.Burgess, E.Cattermole, C.Meghir, C.Abell, A.G.Coyne, W.R.Jacobs, T.L.Blundell, S.Tiwari, V.Mendes. A Fragment-Based Approach to Assess the Ligandability of Argb, Argc, Argd and Argf in the L-Arginine Biosynthetic Pathway of Mycobacterium Tuberculosis Comput Struct Biotechnol J V. 19 3491 2021.
ISSN: ESSN 2001-0370
DOI: 10.1016/J.CSBJ.2021.06.006
Page generated: Thu Jul 11 04:09:26 2024

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