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Zinc 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:

Bromine (Br) 1 atom

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total only one binding site of Zinc was determined in the Carbonic Anhydrase IX Mimic in Complex with (E)-2-(5-Bromo-2- Hydroxyphenyl)Ethenesulfonic Acid, PDB code: 4bcw:

Zinc binding site 1 out of 1 in 4bcw

Go back to Zinc Binding Sites List in 4bcw
Zinc 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 Zinc with other atoms in the Zn 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:Zn301

b:6.5
occ:1.00
 O A:HOH2121 1.9 12.7 1.0
NE2 A:HIS94 1.9 5.7 1.0
ND1 A:HIS119 2.1 5.5 1.0
NE2 A:HIS96 2.1 6.2 1.0
O10 A:TU0302 2.8 14.5 1.0
CD2 A:HIS94 2.9 5.9 1.0
CE1 A:HIS119 2.9 5.2 1.0
CE1 A:HIS94 3.0 6.3 1.0
CD2 A:HIS96 3.0 6.0 1.0
CE1 A:HIS96 3.1 6.2 1.0
CG A:HIS119 3.1 5.4 1.0
CB A:HIS119 3.6 5.5 1.0
O A:HOH2122 3.8 25.1 1.0
OG1 A:THR199 3.8 7.1 1.0
O12 A:TU0302 3.9 16.2 1.0
S9 A:TU0302 3.9 16.1 1.0
OE1 A:GLU106 4.0 6.9 1.0
CG A:HIS94 4.1 5.8 1.0
ND1 A:HIS94 4.1 6.1 1.0
NE2 A:HIS119 4.1 5.1 1.0
ND1 A:HIS96 4.2 5.9 1.0
CG A:HIS96 4.2 6.2 1.0
CD2 A:HIS119 4.2 5.4 1.0
O A:HOH2002 4.5 21.9 1.0
C8 A:TU0302 4.8 16.6 1.0
CD A:GLU106 4.9 6.8 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: Sat Oct 26 19:38:45 2024

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