Zinc in PDB 4k0z: Structure of Hcaix Mimic (Hcaii with 5 Mutations in Active Site) in Complex with Methazolamide

All present enzymatic activity of Structure of Hcaix Mimic (Hcaii with 5 Mutations in Active Site) in Complex with Methazolamide:
4.2.1.1;

The structure of Structure of Hcaix Mimic (Hcaii with 5 Mutations in Active Site) in Complex with Methazolamide, PDB code: 4k0z was solved by S.Biswas, R.Mckenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.82 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.964, 74.481, 75.922, 90.00, 90.00, 90.00
R / Rfree (%)	14.5 / 18.8

The binding sites of Zinc atom in the Structure of Hcaix Mimic (Hcaii with 5 Mutations in Active Site) in Complex with Methazolamide (pdb code 4k0z). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Structure of Hcaix Mimic (Hcaii with 5 Mutations in Active Site) in Complex with Methazolamide, PDB code: 4k0z:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Structure of Hcaix Mimic (Hcaii with 5 Mutations in Active Site) in Complex with Methazolamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure of Hcaix Mimic (Hcaii with 5 Mutations in Active Site) in Complex with Methazolamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:12.8 occ:1.00 N1 A:MZM308 2.0 4.0 0.7 ND1 A:HIS119 2.0 9.2 1.0 NE2 A:HIS96 2.1 11.0 1.0 NE2 A:HIS94 2.1 11.2 1.0 CE1 A:HIS119 2.9 10.5 1.0 CD2 A:HIS96 3.0 10.0 1.0 CD2 A:HIS94 3.0 10.7 1.0 S1 A:MZM308 3.0 15.7 0.7 O2 A:MZM308 3.1 15.5 0.7 CE1 A:HIS94 3.1 11.5 1.0 CE1 A:HIS96 3.1 12.8 1.0 CG A:HIS119 3.1 11.0 1.0 CB A:HIS119 3.6 11.9 1.0 OG1 A:THR199 3.8 9.5 1.0 O A:HOH432 3.8 14.6 1.0 OE1 A:GLU106 4.0 11.0 1.0 O1 A:MZM308 4.0 10.4 0.7 NE2 A:HIS119 4.0 9.9 1.0 ND1 A:HIS94 4.2 12.5 1.0 CG A:HIS94 4.2 11.7 1.0 ND1 A:HIS96 4.2 11.4 1.0 CG A:HIS96 4.2 9.9 1.0 CD2 A:HIS119 4.2 9.3 1.0 C1 A:MZM308 4.3 15.7 0.7 CD A:GLU106 4.8 12.8 1.0 O A:HOH423 4.9 18.6 1.0

Zinc binding site 2 out of 2 in the Structure of Hcaix Mimic (Hcaii with 5 Mutations in Active Site) in Complex with Methazolamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Structure of Hcaix Mimic (Hcaii with 5 Mutations in Active Site) in Complex with Methazolamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn302 b:25.3 occ:0.75 NE2 A:HIS3 1.8 27.2 1.0 NE2 A:HIS64 2.4 24.1 1.0 O A:HOH695 2.4 29.2 1.0 CE1 A:HIS3 2.8 37.7 1.0 CD2 A:HIS3 2.9 29.0 1.0 CD2 A:HIS64 3.3 19.2 1.0 CE1 A:HIS64 3.4 21.9 1.0 ND1 A:HIS3 3.9 44.6 1.0 CG A:HIS3 4.0 36.2 1.0 O A:ASN62 4.1 17.4 1.0 O A:HOH698 4.3 35.4 1.0 CG A:HIS64 4.4 17.8 1.0 ND1 A:HIS64 4.5 18.0 1.0 CB A:ASN62 4.5 16.6 1.0 O A:HOH590 4.6 27.6 1.0 CG A:ASN62 4.7 16.5 1.0 CZ2 A:TRP5 4.8 15.6 1.0 O A:HOH697 5.0 37.1 1.0

S.Biswas, D.West, M.Pinard, R.Mckenna. Developing Isoform Specific Inhibitors For Hcaix Using Caix Mimic To Be Published.