Atomistry » Bromine » PDB 8ii4-8pos » 8owb
Atomistry »
  Bromine »
    PDB 8ii4-8pos »
      8owb »

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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy