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Zinc in PDB 3f8e: Coumarins Are A Novel Class of Suicide Carbonic Anhydrase Inhibitors

Enzymatic activity of Coumarins Are A Novel Class of Suicide Carbonic Anhydrase Inhibitors

All present enzymatic activity of Coumarins Are A Novel Class of Suicide Carbonic Anhydrase Inhibitors:
4.2.1.1;

Protein crystallography data

The structure of Coumarins Are A Novel Class of Suicide Carbonic Anhydrase Inhibitors, PDB code: 3f8e was solved by C.Temperini, A.Maresca, 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 (°) 42.170, 41.600, 72.230, 90.00, 104.62, 90.00
R / Rfree (%) 19.9 / 26.8

Other elements in 3f8e:

The structure of Coumarins Are A Novel Class of Suicide Carbonic Anhydrase Inhibitors also contains other interesting chemical elements:

Mercury (Hg) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Coumarins Are A Novel Class of Suicide Carbonic Anhydrase Inhibitors (pdb code 3f8e). 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 Coumarins Are A Novel Class of Suicide Carbonic Anhydrase Inhibitors, PDB code: 3f8e:

Zinc binding site 1 out of 1 in 3f8e

Go back to Zinc Binding Sites List in 3f8e
Zinc binding site 1 out of 1 in the Coumarins Are A Novel Class of Suicide Carbonic Anhydrase Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Coumarins Are A Novel Class of Suicide Carbonic Anhydrase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn262

b:11.2
occ:1.00
NE2 A:HIS94 2.0 6.3 1.0
NE2 A:HIS96 2.0 10.2 1.0
ND1 A:HIS119 2.0 6.1 1.0
O A:HOH266 2.6 12.4 1.0
CD2 A:HIS94 2.9 6.8 1.0
CE1 A:HIS119 2.9 6.7 1.0
CD2 A:HIS96 3.0 9.4 1.0
CE1 A:HIS96 3.0 10.3 1.0
CE1 A:HIS94 3.1 6.8 1.0
CG A:HIS119 3.1 5.3 1.0
CB A:HIS119 3.5 4.2 1.0
O A:HOH293 3.7 31.9 1.0
OG1 A:THR199 3.7 7.0 1.0
OE1 A:GLU106 3.9 5.8 1.0
CG A:HIS94 4.1 7.7 1.0
NE2 A:HIS119 4.1 4.0 1.0
ND1 A:HIS96 4.1 9.4 1.0
ND1 A:HIS94 4.1 7.4 1.0
CG A:HIS96 4.1 8.5 1.0
CD2 A:HIS119 4.2 5.0 1.0
CD A:GLU106 4.9 7.8 1.0
CA A:HIS119 4.9 5.1 1.0

Reference:

A.Maresca, C.Temperini, H.Vu, N.B.Pham, S.-A.Poulsen, A.Scozzafava, R.J.Quinn, C.T.Supuran. Non-Zinc Mediated Inhibition of Carbonic Anhydrases: Coumarins Are A New Class of Suicide Inhibitors J.Am.Chem.Soc. V. 131 3057 2009.
ISSN: ISSN 0002-7863
PubMed: 19206230
DOI: 10.1021/JA809683V
Page generated: Wed Dec 16 04:17:59 2020

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