Zinc in PDB 3lxe: Human Carbonic Anhydrase I in Complex with Topiramate

All present enzymatic activity of Human Carbonic Anhydrase I in Complex with Topiramate:
4.2.1.1;

The structure of Human Carbonic Anhydrase I in Complex with Topiramate, PDB code: 3lxe was solved by V.Alterio, G.De Simone, S.M.Monti, E.Truppo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	63.320, 71.070, 120.660, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 22.8

The binding sites of Zinc atom in the Human Carbonic Anhydrase I in Complex with Topiramate (pdb code 3lxe). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Human Carbonic Anhydrase I in Complex with Topiramate, PDB code: 3lxe:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Human Carbonic Anhydrase I in Complex with Topiramate


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human Carbonic Anhydrase I in Complex with Topiramate within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn261 b:18.0 occ:1.00 NAP A:TOR262 2.0 23.4 1.0 NE2 A:HIS96 2.0 13.8 1.0 NE2 A:HIS94 2.1 11.1 1.0 ND1 A:HIS119 2.1 16.0 1.0 CD2 A:HIS96 2.9 14.9 1.0 CE1 A:HIS119 2.9 17.3 1.0 OAI A:TOR262 3.0 22.8 1.0 CD2 A:HIS94 3.0 13.4 1.0 SAO A:TOR262 3.0 24.1 1.0 CE1 A:HIS94 3.1 14.1 1.0 CE1 A:HIS96 3.1 13.8 1.0 CG A:HIS119 3.2 17.3 1.0 CB A:HIS119 3.7 14.2 1.0 OAN A:TOR262 3.8 24.2 1.0 OG1 A:THR199 3.9 19.1 1.0 OE2 A:GLU106 4.1 20.7 1.0 CG A:HIS96 4.1 14.2 1.0 NE2 A:HIS119 4.1 17.0 1.0 ND1 A:HIS96 4.2 14.2 1.0 CG A:HIS94 4.2 15.2 1.0 ND1 A:HIS94 4.2 12.5 1.0 OAS A:TOR262 4.2 24.3 1.0 CD2 A:HIS119 4.3 17.0 1.0 CAJ A:TOR262 4.3 28.7 1.0 CAM A:TOR262 4.4 24.6 1.0 OAF A:TOR262 4.7 28.1 1.0 O A:HOH465 4.9 27.0 1.0 CD A:GLU106 4.9 19.9 1.0 CH2 A:TRP209 5.0 15.0 1.0

Zinc binding site 2 out of 2 in the Human Carbonic Anhydrase I in Complex with Topiramate


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Human Carbonic Anhydrase I in Complex with Topiramate within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn261 b:16.2 occ:1.00 NAP B:TOR262 1.9 20.6 1.0 NE2 B:HIS96 2.0 13.6 1.0 NE2 B:HIS94 2.1 13.1 1.0 ND1 B:HIS119 2.1 16.6 1.0 CD2 B:HIS96 2.9 12.5 1.0 CD2 B:HIS94 3.0 14.1 1.0 SAO B:TOR262 3.0 24.2 1.0 OAI B:TOR262 3.0 23.2 1.0 CE1 B:HIS119 3.0 15.9 1.0 CE1 B:HIS96 3.1 13.2 1.0 CE1 B:HIS94 3.1 13.7 1.0 CG B:HIS119 3.2 16.4 1.0 CB B:HIS119 3.6 14.2 1.0 OAN B:TOR262 3.8 25.3 1.0 OG1 B:THR199 3.9 23.6 1.0 OE2 B:GLU106 4.0 19.1 1.0 CG B:HIS96 4.1 14.2 1.0 ND1 B:HIS96 4.1 14.8 1.0 CG B:HIS94 4.2 15.2 1.0 ND1 B:HIS94 4.2 15.0 1.0 NE2 B:HIS119 4.2 18.8 1.0 OAS B:TOR262 4.2 21.1 1.0 CD2 B:HIS119 4.3 14.9 1.0 CAJ B:TOR262 4.4 28.3 1.0 CAM B:TOR262 4.4 28.2 1.0 OAF B:TOR262 4.7 30.2 1.0 O B:HOH420 4.9 19.7 1.0 CH2 B:TRP209 4.9 14.7 1.0 CD B:GLU106 4.9 18.9 1.0

V.Alterio, S.M.Monti, E.Truppo, C.Pedone, C.T.Supuran, G.De Simone. The First Example of A Significant Active Site Conformational Rearrangement in A Carbonic Anhydrase-Inhibitor Adduct: the Carbonic Anhydrase I-Topiramate Complex. Org.Biomol.Chem. 2010.
ISSN: ESSN 1477-0539
PubMed: 20505865
DOI: 10.1039/B926832D