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Bromine in PDB 5nxi: Carbonic Anhydrase II Inhibitor RA2

Enzymatic activity of Carbonic Anhydrase II Inhibitor RA2

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

Protein crystallography data

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

Other elements in 5nxi:

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

Zinc (Zn) 1 atom

Bromine Binding Sites:

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 5nxi

Go back to Bromine Binding Sites List in 5nxi
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 5nxi

Go back to Bromine Binding Sites List in 5nxi
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

Reference:

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
Page generated: Sat Dec 12 02:28:37 2020

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