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

Enzymatic activity of 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;

Protein crystallography data

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

Zinc Binding Sites:

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 2it4

Go back to Zinc Binding Sites List in 2it4
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 2it4

Go back to Zinc Binding Sites List in 2it4
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

Reference:

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
Page generated: Wed Dec 16 03:31:27 2020

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