Bromine in PDB 8owb: Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 2-(5-Bromo-1-(4-Hydroxyphenyl)-1H-Indol-3-Yl)-2-Oxoacetic Acid

Enzymatic activity of Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 2-(5-Bromo-1-(4-Hydroxyphenyl)-1H-Indol-3-Yl)-2-Oxoacetic Acid

All present enzymatic activity of Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 2-(5-Bromo-1-(4-Hydroxyphenyl)-1H-Indol-3-Yl)-2-Oxoacetic Acid:
4.1.1.36; 6.3.2.5;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 2-(5-Bromo-1-(4-Hydroxyphenyl)-1H-Indol-3-Yl)-2-Oxoacetic Acid, PDB code: 8owb was solved by V.Mendes, T.L.Blundell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 72.16 / 2.25
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 75.877, 76.828, 144.329, 90, 90, 90
R / Rfree (%) 20.7 / 24.6

Other elements in 8owb:

The structure of Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 2-(5-Bromo-1-(4-Hydroxyphenyl)-1H-Indol-3-Yl)-2-Oxoacetic Acid also contains other interesting chemical elements:

Calcium (Ca) 4 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 2-(5-Bromo-1-(4-Hydroxyphenyl)-1H-Indol-3-Yl)-2-Oxoacetic Acid (pdb code 8owb). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 2-(5-Bromo-1-(4-Hydroxyphenyl)-1H-Indol-3-Yl)-2-Oxoacetic Acid, PDB code: 8owb:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 8owb

Go back to Bromine Binding Sites List in 8owb
Bromine binding site 1 out of 2 in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 2-(5-Bromo-1-(4-Hydroxyphenyl)-1H-Indol-3-Yl)-2-Oxoacetic Acid


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 Smegmatis Coab in Complex with Ctp and 2-(5-Bromo-1-(4-Hydroxyphenyl)-1H-Indol-3-Yl)-2-Oxoacetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br503

b:50.4
occ:1.00
 BR01 A:VE6503 0.0 50.4 1.0
C02 A:VE6503 1.9 37.2 1.0
C03 A:VE6503 2.9 35.7 1.0
C22 A:VE6503 2.9 35.0 1.0
CD2 A:LEU389 3.8 39.0 1.0
CB A:ASN362 4.0 39.4 1.0
CG1 A:VAL360 4.2 31.2 1.0
C04 A:VE6503 4.2 38.3 1.0
C21 A:VE6503 4.2 33.8 1.0
OE1 A:GLN217 4.4 40.7 1.0
CA A:ASN362 4.5 36.9 1.0
OD1 A:ASN362 4.6 49.0 1.0
N A:ASN362 4.6 35.9 1.0
CG A:GLN217 4.6 38.7 1.0
CG A:ASN362 4.7 42.8 1.0
C20 A:VE6503 4.7 35.5 1.0
O A:VAL361 4.8 37.1 1.0
C A:VAL361 4.8 33.9 1.0
CD A:GLN217 4.9 39.2 1.0
CG A:LEU389 5.0 39.5 1.0
SD A:MET397 5.0 49.3 1.0

Bromine binding site 2 out of 2 in 8owb

Go back to Bromine Binding Sites List in 8owb
Bromine binding site 2 out of 2 in the Crystal Structure of Mycobacterium Smegmatis Coab in Complex with Ctp and 2-(5-Bromo-1-(4-Hydroxyphenyl)-1H-Indol-3-Yl)-2-Oxoacetic Acid


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 Smegmatis Coab in Complex with Ctp and 2-(5-Bromo-1-(4-Hydroxyphenyl)-1H-Indol-3-Yl)-2-Oxoacetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br503

b:55.6
occ:1.00
 BR01 C:VE6503 0.0 55.6 1.0
C02 C:VE6503 1.9 39.0 1.0
C03 C:VE6503 2.8 38.4 1.0
C22 C:VE6503 2.9 36.1 1.0
CB C:ASN362 3.8 38.9 1.0
CE C:MET397 3.9 56.8 1.0
CG1 C:VAL360 4.1 31.9 1.0
C04 C:VE6503 4.2 37.8 1.0
C21 C:VE6503 4.2 35.8 1.0
CD1 C:LEU389 4.3 44.3 1.0
CA C:ASN362 4.4 38.1 1.0
ND2 C:ASN362 4.4 47.2 1.0
CG C:ASN362 4.5 44.2 1.0
N C:ASN362 4.6 34.2 1.0
C20 C:VE6503 4.7 38.2 1.0
CG C:GLN217 4.7 40.3 1.0
OE1 C:GLN217 4.8 49.0 1.0
O C:VAL361 4.8 34.3 1.0
C C:VAL361 4.8 34.6 1.0

Reference:

J.Hess, V.Mendes, J.C.Evans, A.Trapero, C.Marchetti, M.Blaszczyk, O.Bryant, C.Spry, A.G.Coyne, H.I.M.Boshoff, C.E.Barry, V.Mizrahi, T.L.Blundell, C.Abell. Development of New Inhibitors Against M. Tuberculosis Coabc Using A Fragment Based Approach. To Be Published.
Page generated: Thu Jul 11 05:26:28 2024

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