Zinc in PDB 2it4: X Ray Structure of the Complex Between Carbonic Anhydrase I and the Phosphonate Antiviral Drug Foscarnet

All present enzymatic activity of X Ray Structure of the Complex Between Carbonic Anhydrase I and the Phosphonate Antiviral Drug Foscarnet:
4.2.1.1;

The structure of X Ray Structure of the Complex Between Carbonic Anhydrase I and the Phosphonate Antiviral Drug Foscarnet, PDB code: 2it4 was solved by C.Temperini, A.Innocenti, A.Guerri, 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 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.580, 69.510, 120.440, 90.00, 90.00, 90.00
R / Rfree (%)	24.6 / 31.6

The binding sites of Zinc atom in the X Ray Structure of the Complex Between Carbonic Anhydrase I and the Phosphonate Antiviral Drug Foscarnet (pdb code 2it4). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the X Ray Structure of the Complex Between Carbonic Anhydrase I and the Phosphonate Antiviral Drug Foscarnet, PDB code: 2it4:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the X Ray Structure of the Complex Between Carbonic Anhydrase I and the Phosphonate Antiviral Drug Foscarnet


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of X Ray Structure of the Complex Between Carbonic Anhydrase I and the Phosphonate Antiviral Drug Foscarnet within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn561 b:15.3 occ:1.00 O3 A:PPF500 1.7 38.4 1.0 NE2 A:HIS94 2.0 11.7 1.0 NE2 A:HIS96 2.0 6.9 1.0 ND1 A:HIS119 2.1 7.1 1.0 CE1 A:HIS119 2.9 10.8 1.0 CE1 A:HIS94 3.0 13.0 1.0 CD2 A:HIS96 3.0 9.6 1.0 CD2 A:HIS94 3.0 11.8 1.0 CE1 A:HIS96 3.1 8.4 1.0 CG A:HIS119 3.2 10.8 1.0 P1 A:PPF500 3.2 39.0 1.0 CB A:HIS119 3.6 9.5 1.0 O1 A:PPF500 3.9 43.0 1.0 OG1 A:THR199 3.9 12.2 1.0 ND1 A:HIS94 4.1 12.0 1.0 CG A:HIS94 4.1 11.1 1.0 NE2 A:HIS119 4.1 12.0 1.0 C1 A:PPF500 4.1 40.1 1.0 CG A:HIS96 4.1 10.9 1.0 ND1 A:HIS96 4.1 8.8 1.0 O2 A:PPF500 4.2 41.0 1.0 OE1 A:GLU106 4.3 16.0 1.0 CD2 A:HIS119 4.3 6.7 1.0 O4 A:PPF500 4.3 40.6 1.0 O A:HOH596 4.5 16.2 1.0 O A:HOH572 4.6 10.6 1.0

Zinc binding site 2 out of 2 in the X Ray Structure of the Complex Between Carbonic Anhydrase I and the Phosphonate Antiviral Drug Foscarnet


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of X Ray Structure of the Complex Between Carbonic Anhydrase I and the Phosphonate Antiviral Drug Foscarnet within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn562 b:15.0 occ:1.00 NE2 B:HIS94 2.0 6.8 1.0 ND1 B:HIS119 2.1 8.0 1.0 NE2 B:HIS96 2.2 8.6 1.0 O B:HOH740 2.5 10.6 1.0 CE1 B:HIS119 2.9 6.6 1.0 CD2 B:HIS94 3.0 9.7 1.0 CD2 B:HIS96 3.0 9.8 1.0 CE1 B:HIS94 3.0 9.8 1.0 CG B:HIS119 3.2 8.7 1.0 CE1 B:HIS96 3.3 9.5 1.0 CB B:HIS119 3.7 9.3 1.0 OG1 B:THR199 3.9 14.2 1.0 NE2 B:HIS119 4.1 6.2 1.0 ND1 B:HIS94 4.1 11.1 1.0 CG B:HIS94 4.1 8.9 1.0 OE1 B:GLU106 4.2 11.2 1.0 CG B:HIS96 4.2 9.5 1.0 CD2 B:HIS119 4.2 6.4 1.0 ND1 B:HIS96 4.4 7.6 1.0 O B:HOH564 4.6 9.7 1.0 O B:HOH574 4.8 10.2 1.0 CD2 B:HIS200 4.9 17.4 1.0 CH2 B:TRP209 5.0 11.2 1.0

C.Temperini, A.Innocenti, A.Guerri, A.Scozzafava, S.Rusconi, C.T.Supuran. Phosph(on)Ate As A Zinc-Binding Group in Metalloenzyme Inhibitors: X-Ray Crystal Structure of the Antiviral Drug Foscarnet Complexed to Human Carbonic Anhydrase I. Bioorg.Med.Chem.Lett. V. 17 2210 2007.
ISSN: ISSN 0960-894X
PubMed: 17314045
DOI: 10.1016/J.BMCL.2007.01.113