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Bromine in PDB 4bcw: Carbonic Anhydrase IX Mimic in Complex with (E)-2-(5-Bromo-2- Hydroxyphenyl)Ethenesulfonic Acid

Enzymatic activity of Carbonic Anhydrase IX Mimic in Complex with (E)-2-(5-Bromo-2- Hydroxyphenyl)Ethenesulfonic Acid

All present enzymatic activity of Carbonic Anhydrase IX Mimic in Complex with (E)-2-(5-Bromo-2- Hydroxyphenyl)Ethenesulfonic Acid:
4.2.1.1;

Protein crystallography data

The structure of Carbonic Anhydrase IX Mimic in Complex with (E)-2-(5-Bromo-2- Hydroxyphenyl)Ethenesulfonic Acid, PDB code: 4bcw was solved by K.Tars, J.Leitans, A.Kazaks, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 23.28 / 1.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.180, 41.470, 72.000, 90.00, 104.06, 90.00
R / Rfree (%) 18.1 / 21.9

Other elements in 4bcw:

The structure of Carbonic Anhydrase IX Mimic in Complex with (E)-2-(5-Bromo-2- Hydroxyphenyl)Ethenesulfonic Acid also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Bromine Binding Sites:

The binding sites of Bromine atom in the Carbonic Anhydrase IX Mimic in Complex with (E)-2-(5-Bromo-2- Hydroxyphenyl)Ethenesulfonic Acid (pdb code 4bcw). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Carbonic Anhydrase IX Mimic in Complex with (E)-2-(5-Bromo-2- Hydroxyphenyl)Ethenesulfonic Acid, PDB code: 4bcw:

Bromine binding site 1 out of 1 in 4bcw

Go back to Bromine Binding Sites List in 4bcw
Bromine binding site 1 out of 1 in the Carbonic Anhydrase IX Mimic in Complex with (E)-2-(5-Bromo-2- Hydroxyphenyl)Ethenesulfonic Acid


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Carbonic Anhydrase IX Mimic in Complex with (E)-2-(5-Bromo-2- Hydroxyphenyl)Ethenesulfonic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br302

b:23.1
occ:1.00
 BR A:TU0302 0.0 23.1 1.0
C4 A:TU0302 1.9 19.9 1.0
C3 A:TU0302 2.8 21.7 1.0
C5 A:TU0302 2.9 20.9 1.0
CG A:GLN92 3.1 12.6 1.0
CZ A:PHE131 3.6 10.9 1.0
NE2 A:GLN92 3.7 16.0 1.0
CD A:GLN92 3.7 13.8 1.0
CE1 A:PHE131 3.9 10.0 1.0
O A:HOH2096 4.0 19.4 1.0
CG2 A:ILE91 4.1 8.6 1.0
C2 A:TU0302 4.1 20.7 1.0
C6 A:TU0302 4.2 19.5 1.0
CE2 A:PHE131 4.2 11.3 1.0
CB A:GLN92 4.3 10.6 1.0
CD1 A:ILE91 4.3 9.8 1.0
CG1 A:ILE91 4.4 9.2 1.0
CG1 A:VAL121 4.5 6.6 1.0
CD1 A:PHE131 4.5 10.3 1.0
C1 A:TU0302 4.7 20.8 1.0
OE1 A:GLN92 4.7 13.7 1.0
CD2 A:PHE131 4.8 10.7 1.0
CB A:ILE91 4.9 8.6 1.0
CB A:VAL121 4.9 6.5 1.0
CG A:PHE131 4.9 10.3 1.0

Reference:

K.Tars, D.Vullo, A.Kazaks, J.Leitans, A.Lends, A.Grandane, R.Zalubovskis, A.Scozzafava, C.T.Supuran. Sulfocoumarins (1,2-Benzoxathiine-2,2-Dioxides): A Class of Potent and Isoform-Selective Inhibitors of Tumor-Associated Carbonic Anhydrases. J.Med.Chem. V. 56 293 2013.
ISSN: ISSN 0022-2623
PubMed: 23241068
DOI: 10.1021/JM301625S
Page generated: Wed Jul 10 20:52:05 2024

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