Chlorine in PDB 1zgf: Carbonic Anhydrase II in Complex with Trichloromethiazide As Sulfonamide Inhibitor

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

The structure of Carbonic Anhydrase II in Complex with Trichloromethiazide As Sulfonamide Inhibitor, PDB code: 1zgf was solved by V.S.Honndorf, A.Heine, G.Klebe, C.T.Supuran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.75
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.390, 41.530, 72.740, 90.00, 104.60, 90.00
R / Rfree (%)	17 / 22.8

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

Mercury	(Hg)	1 atom
Zinc	(Zn)	2 atoms

The binding sites of Chlorine atom in the Carbonic Anhydrase II in Complex with Trichloromethiazide As Sulfonamide Inhibitor (pdb code 1zgf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Carbonic Anhydrase II in Complex with Trichloromethiazide As Sulfonamide Inhibitor, PDB code: 1zgf:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Carbonic Anhydrase II in Complex with Trichloromethiazide As Sulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Carbonic Anhydrase II in Complex with Trichloromethiazide As Sulfonamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl300 b:0.9 occ:1.00 CL20 A:TRU300 0.0 0.9 1.0 C18 A:TRU300 1.8 41.5 1.0 C9 A:TRU300 2.7 29.4 1.0 CL19 A:TRU300 2.9 0.9 1.0 N10 A:TRU300 3.0 28.2 1.0 O A:HOH2108 3.2 35.4 1.0 ND2 A:ASN67 3.9 36.6 1.0 N8 A:TRU300 4.1 22.1 1.0 S1 A:TRU300 4.2 21.8 1.0 O17 A:TRU300 4.3 23.9 1.0 O A:HOH2032 4.4 28.5 1.0 NE2 A:GLN92 4.8 22.9 1.0 ND2 A:ASN62 4.9 24.1 1.0

Chlorine binding site 2 out of 3 in the Carbonic Anhydrase II in Complex with Trichloromethiazide As Sulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Carbonic Anhydrase II in Complex with Trichloromethiazide As Sulfonamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl300 b:0.9 occ:1.00 CL19 A:TRU300 0.0 0.9 1.0 C18 A:TRU300 1.8 41.5 1.0 C9 A:TRU300 2.7 29.4 1.0 O A:HOH2043 2.7 36.3 1.0 CL20 A:TRU300 2.9 0.9 1.0 N8 A:TRU300 3.1 22.1 1.0 N10 A:TRU300 4.0 28.2 1.0 NE2 A:GLN92 4.1 22.9 1.0 CE2 A:PHE131 4.4 28.6 1.0 C3 A:TRU300 4.5 14.4 1.0 CZ A:PHE131 4.5 31.2 1.0 CD2 A:PHE131 4.9 25.5 1.0 CG A:GLN92 5.0 18.4 1.0

Chlorine binding site 3 out of 3 in the Carbonic Anhydrase II in Complex with Trichloromethiazide As Sulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Carbonic Anhydrase II in Complex with Trichloromethiazide As Sulfonamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl300 b:18.1 occ:1.00 CL11 A:TRU300 0.0 18.1 1.0 C5 A:TRU300 1.7 13.7 1.0 C4 A:TRU300 2.7 16.9 1.0 C6 A:TRU300 2.7 16.1 1.0 O14 A:TRU300 3.1 14.4 1.0 S12 A:TRU300 3.2 16.0 1.0 O13 A:TRU300 3.3 15.8 1.0 CG2 A:VAL143 3.5 18.3 1.0 CG A:LEU198 3.7 17.3 1.0 CD1 A:LEU198 3.8 16.6 1.0 CG1 A:VAL121 3.9 25.5 1.0 C3 A:TRU300 3.9 14.4 1.0 C7 A:TRU300 4.0 17.5 1.0 CD1 A:LEU141 4.0 18.7 1.0 CG2 A:VAL121 4.1 19.1 1.0 CG2 A:VAL207 4.2 17.6 1.0 CA A:LEU198 4.4 15.9 1.0 C2 A:TRU300 4.5 14.8 1.0 CB A:LEU198 4.5 22.8 1.0 CB A:VAL121 4.6 18.0 1.0 N15 A:TRU300 4.6 13.5 1.0 CD2 A:LEU198 4.8 19.5 1.0 CB A:VAL143 4.9 17.5 1.0

V.S.Honndorf, A.Heine, G.Klebe, C.T.Supuran. Carbonic Anhydrase II in Complex with Trichloromethiazide As Sulfonamide Inhibitor To Be Published.