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Zinc in PDB 5bnl: Deciphering the Mechanism of Carbonic Anhydrase Inhibition with Coumarins and Thiocoumarins

Enzymatic activity of Deciphering the Mechanism of Carbonic Anhydrase Inhibition with Coumarins and Thiocoumarins

All present enzymatic activity of Deciphering the Mechanism of Carbonic Anhydrase Inhibition with Coumarins and Thiocoumarins:
4.2.1.1;

Protein crystallography data

The structure of Deciphering the Mechanism of Carbonic Anhydrase Inhibition with Coumarins and Thiocoumarins, PDB code: 5bnl was solved by C.Temperini, A.Maresca, L.Pochet, B.Masereel, A.Scozzafava, C.T.Supuran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.230, 41.500, 72.420, 90.00, 104.50, 90.00
R / Rfree (%) 22.3 / 29.3

Other elements in 5bnl:

The structure of Deciphering the Mechanism of Carbonic Anhydrase Inhibition with Coumarins and Thiocoumarins also contains other interesting chemical elements:

Mercury (Hg) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Deciphering the Mechanism of Carbonic Anhydrase Inhibition with Coumarins and Thiocoumarins (pdb code 5bnl). 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 Deciphering the Mechanism of Carbonic Anhydrase Inhibition with Coumarins and Thiocoumarins, PDB code: 5bnl:

Zinc binding site 1 out of 1 in 5bnl

Go back to Zinc Binding Sites List in 5bnl
Zinc binding site 1 out of 1 in the Deciphering the Mechanism of Carbonic Anhydrase Inhibition with Coumarins and Thiocoumarins


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Deciphering the Mechanism of Carbonic Anhydrase Inhibition with Coumarins and Thiocoumarins within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:10.2
occ:1.00
ND1 A:HIS119 2.0 2.9 1.0
NE2 A:HIS94 2.1 7.0 1.0
NE2 A:HIS96 2.1 5.3 1.0
O A:HOH525 2.5 16.0 1.0
CE1 A:HIS119 2.9 3.2 1.0
CE1 A:HIS96 3.0 5.5 1.0
CD2 A:HIS94 3.0 6.4 1.0
CE1 A:HIS94 3.0 5.2 1.0
CG A:HIS119 3.1 2.8 1.0
CD2 A:HIS96 3.1 5.0 1.0
CB A:HIS119 3.5 2.7 1.0
OG1 A:THR199 3.7 4.7 1.0
NE2 A:HIS119 4.0 2.0 1.0
OE1 A:GLU106 4.1 3.3 1.0
ND1 A:HIS94 4.1 6.1 1.0
ND1 A:HIS96 4.1 7.5 1.0
CD2 A:HIS119 4.1 3.9 1.0
CG A:HIS94 4.2 5.3 1.0
CG A:HIS96 4.2 5.9 1.0
O A:HOH576 4.3 20.9 1.0
CD A:GLU106 5.0 3.3 1.0
CA A:HIS119 5.0 4.7 1.0

Reference:

A.Maresca, C.Temperini, L.Pochet, B.Masereel, A.Scozzafava, C.T.Supuran. Deciphering the Mechanism of Carbonic Anhydrase Inhibition with Coumarins and Thiocoumarins. J.Med.Chem. V. 53 335 2010.
ISSN: ISSN 0022-2623
PubMed: 19911821
DOI: 10.1021/JM901287J
Page generated: Wed Dec 16 06:04:48 2020

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