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Zinc in PDB 3m14: Carbonic Anhydrase II in Complex with Novel Sulfonamide Inhibitor

Enzymatic activity of Carbonic Anhydrase II in Complex with Novel Sulfonamide Inhibitor

All present enzymatic activity of Carbonic Anhydrase II in Complex with Novel Sulfonamide Inhibitor:
4.2.1.1;

Protein crystallography data

The structure of Carbonic Anhydrase II in Complex with Novel Sulfonamide Inhibitor, PDB code: 3m14 was solved by J.Schulze Wischeler, A.Heine, G.Klebe, N.U.Sandner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 1.38
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.138, 41.349, 72.033, 90.00, 104.30, 90.00
R / Rfree (%) 12.7 / 17.6

Other elements in 3m14:

The structure of Carbonic Anhydrase II in Complex with Novel Sulfonamide Inhibitor also contains other interesting chemical elements:

Mercury (Hg) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Carbonic Anhydrase II in Complex with Novel Sulfonamide Inhibitor (pdb code 3m14). 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 II in Complex with Novel Sulfonamide Inhibitor, PDB code: 3m14:

Zinc binding site 1 out of 1 in 3m14

Go back to Zinc Binding Sites List in 3m14
Zinc binding site 1 out of 1 in the Carbonic Anhydrase II in Complex with Novel Sulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Carbonic Anhydrase II in Complex with Novel Sulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn501

b:6.6
occ:1.00
 N1 A:BEV505 1.9 9.7 1.0
NE2 A:HIS94 2.0 7.5 1.0
NE2 A:HIS96 2.1 7.8 1.0
ND1 A:HIS119 2.1 6.5 1.0
CD2 A:HIS94 2.9 7.5 1.0
CE1 A:HIS119 2.9 6.3 1.0
CE1 A:HIS94 3.0 6.7 1.0
O3 A:BEV505 3.0 12.1 1.0
S2 A:BEV505 3.0 10.7 1.0
CD2 A:HIS96 3.0 7.6 1.0
CE1 A:HIS96 3.1 8.6 1.0
CG A:HIS119 3.2 5.2 1.0
CB A:HIS119 3.6 7.2 1.0
O A:HOH1123 3.6 24.6 1.0
OG1 A:THR199 3.9 7.6 1.0
O4 A:BEV505 4.0 12.4 1.0
OE1 A:GLU106 4.1 8.7 1.0
ND1 A:HIS94 4.1 7.8 1.0
CG A:HIS94 4.1 7.3 1.0
NE2 A:HIS119 4.1 6.7 1.0
ND1 A:HIS96 4.2 9.1 1.0
N5 A:BEV505 4.2 15.3 1.0
CG A:HIS96 4.2 7.4 1.0
CD2 A:HIS119 4.2 6.8 1.0
CD A:GLU106 5.0 8.8 1.0

Reference:

J.Schulze Wischeler, N.U.Sandner, M.Haake, C.Supuran, A.Heine, G.Klebe. Structural Investigation and Inhibitor Studies on Carbonic Anhydrase II To Be Published.
Page generated: Sat Oct 26 08:59:55 2024

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