Bromine in PDB 5nxi: Carbonic Anhydrase II Inhibitor RA2

All present enzymatic activity of Carbonic Anhydrase II Inhibitor RA2:
4.2.1.1;

The structure of Carbonic Anhydrase II Inhibitor RA2, PDB code: 5nxi was solved by J.Brynda, P.Rezacova, M.Horejsi, J.Fanfrlik, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.96 / 1.16
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.291, 41.374, 72.287, 90.00, 104.45, 90.00
R / Rfree (%)	12.6 / 14.7

The structure of Carbonic Anhydrase II Inhibitor RA2 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Bromine atom in the Carbonic Anhydrase II Inhibitor RA2 (pdb code 5nxi). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Carbonic Anhydrase II Inhibitor RA2, PDB code: 5nxi:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Carbonic Anhydrase II Inhibitor RA2


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Carbonic Anhydrase II Inhibitor RA2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br302 b:35.5 occ:0.50 BR A:9DE302 0.0 35.5 0.5 CAN A:9DE302 1.8 26.5 0.5 CAM A:9DE302 2.7 25.0 0.5 CAO A:9DE302 2.8 24.1 0.5 O A:HOH664 2.9 87.4 1.0 CA A:GLY132 3.9 13.3 1.0 CD2 A:PHE131 4.0 16.7 1.0 CAL A:9DE302 4.0 24.0 0.5 CAP A:9DE302 4.0 22.6 0.5 CAN A:9DE302 4.1 30.8 0.5 O A:HOH710 4.2 40.0 1.0 CE2 A:PHE131 4.3 18.9 1.0 BR A:9DE302 4.3 50.1 0.5 CAM A:9DE302 4.4 26.6 0.5 CAO A:9DE302 4.4 27.2 0.5 N A:GLY132 4.4 13.7 1.0 CAK A:9DE302 4.5 19.6 0.5 O A:HOH465 4.6 24.7 1.0 CAL A:9DE302 4.9 24.3 0.5 CAP A:9DE302 4.9 24.6 0.5

Bromine binding site 2 out of 2 in the Carbonic Anhydrase II Inhibitor RA2


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Carbonic Anhydrase II Inhibitor RA2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br302 b:50.1 occ:0.50 BR A:9DE302 0.0 50.1 0.5 CAN A:9DE302 1.9 30.8 0.5 CAM A:9DE302 2.8 26.6 0.5 CAO A:9DE302 2.8 27.2 0.5 O A:HOH705 3.2 63.6 1.0 CAM A:9DE302 3.2 25.0 0.5 O A:HOH465 3.5 24.7 1.0 CAL A:9DE302 3.9 24.0 0.5 CAL A:9DE302 4.1 24.3 0.5 CAP A:9DE302 4.1 24.6 0.5 CAN A:9DE302 4.1 26.5 0.5 CG A:PRO202 4.2 12.6 1.0 CD1 A:LEU204 4.3 13.3 1.0 CG2 A:VAL135 4.3 13.6 1.0 BR A:9DE302 4.3 35.5 0.5 CAK A:9DE302 4.6 24.2 0.5 CD A:PRO202 5.0 11.5 1.0

A.Pecina, J.Brynda, L.Vrzal, R.Gnanasekaran, M.Horejsi, S.M.Eyrilmez, J.Rezac, M.Lepsik, P.Rezacova, P.Hobza, P.Majer, V.Veverka, J.Fanfrlik. Ranking Power of the Sqm/Cosmo Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes. Chemphyschem V. 19 873 2018.
ISSN: ISSN 1439-7641
PubMed: 29316128
DOI: 10.1002/CPHC.201701104