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Zinc in PDB 4cq0: Cyclic Secondary Sulfonamides: Unusually Good Inhibitors of Cancer-Related Carbonic Anhydrase Enzymes

Enzymatic activity of Cyclic Secondary Sulfonamides: Unusually Good Inhibitors of Cancer-Related Carbonic Anhydrase Enzymes

All present enzymatic activity of Cyclic Secondary Sulfonamides: Unusually Good Inhibitors of Cancer-Related Carbonic Anhydrase Enzymes:
4.2.1.1;

Protein crystallography data

The structure of Cyclic Secondary Sulfonamides: Unusually Good Inhibitors of Cancer-Related Carbonic Anhydrase Enzymes, PDB code: 4cq0 was solved by J.Moeker, T.S.Peat, L.F.Bornaghi, D.Vullo, C.T.Supuran, S.Poulsen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.85 / 1.45
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.183, 41.210, 71.919, 90.00, 104.64, 90.00
R / Rfree (%) 15.732 / 19.106

Zinc Binding Sites:

The binding sites of Zinc atom in the Cyclic Secondary Sulfonamides: Unusually Good Inhibitors of Cancer-Related Carbonic Anhydrase Enzymes (pdb code 4cq0). 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 Cyclic Secondary Sulfonamides: Unusually Good Inhibitors of Cancer-Related Carbonic Anhydrase Enzymes, PDB code: 4cq0:

Zinc binding site 1 out of 1 in 4cq0

Go back to Zinc Binding Sites List in 4cq0
Zinc binding site 1 out of 1 in the Cyclic Secondary Sulfonamides: Unusually Good Inhibitors of Cancer-Related Carbonic Anhydrase Enzymes


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Cyclic Secondary Sulfonamides: Unusually Good Inhibitors of Cancer-Related Carbonic Anhydrase Enzymes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1262

b:4.0
occ:1.00
 N3 A:SXS1264 2.0 6.8 0.8
NE2 A:HIS94 2.0 5.2 1.0
NE2 A:HIS96 2.0 3.8 1.0
ND1 A:HIS119 2.0 3.5 1.0
C2 A:SXS1264 2.8 13.0 0.8
CD2 A:HIS96 3.0 4.1 1.0
CD2 A:HIS94 3.0 5.6 1.0
CE1 A:HIS119 3.0 3.2 1.0
CE1 A:HIS94 3.0 4.4 1.0
CE1 A:HIS96 3.0 4.8 1.0
S13 A:SXS1264 3.1 10.6 0.8
CG A:HIS119 3.1 3.0 1.0
O14 A:SXS1264 3.2 10.7 0.8
O1 A:SXS1264 3.2 14.6 0.8
CB A:HIS119 3.7 3.9 1.0
OG1 A:THR199 3.8 4.7 1.0
OE1 A:GLU106 4.0 4.4 1.0
C4 A:SXS1264 4.0 15.6 0.8
O15 A:SXS1264 4.1 9.9 0.8
ND1 A:HIS94 4.1 5.0 1.0
C12 A:SXS1264 4.1 13.8 0.8
CG A:HIS94 4.1 4.8 1.0
CG A:HIS96 4.1 4.2 1.0
ND1 A:HIS96 4.1 5.2 1.0
NE2 A:HIS119 4.1 3.6 1.0
CD2 A:HIS119 4.2 3.4 1.0
O A:HOH2244 4.8 17.6 1.0
CD A:GLU106 4.9 5.8 1.0

Reference:

J.Moeker, T.S.Peat, L.F.Bornaghi, D.Vullo, C.T.Supuran, S.Poulsen. Cyclic Secondary Sulfonamides: Unusually Good Inhibitors of Cancer-Related Carbonic Anhydrase Enzymes. J.Med.Chem. V. 57 3522 2014.
ISSN: ISSN 0022-2623
PubMed: 24689792
DOI: 10.1021/JM500255Y
Page generated: Wed Dec 16 05:09:04 2020

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