Zinc in PDB 8co3: Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Sulfonamide

All present enzymatic activity of Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Sulfonamide:
4.2.1.1;

The structure of Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Sulfonamide, PDB code: 8co3 was solved by J.Leitans, E.Dvinskis, K.Tars, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	79.74 / 1.68
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	46.78, 67.48, 81, 81.47, 84.09, 86.45
R / Rfree (%)	19.9 / 25.4

The binding sites of Zinc atom in the Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Sulfonamide (pdb code 8co3). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Sulfonamide, PDB code: 8co3:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Sulfonamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Sulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:7.3 occ:1.00 NE2 A:HIS97 2.0 6.4 1.0 N1 A:V8O302 2.0 9.6 1.0 ND1 A:HIS123 2.0 6.9 1.0 NE2 A:HIS99 2.1 7.2 1.0 S4 A:V8O302 2.8 11.3 1.0 O5 A:V8O302 2.9 10.1 1.0 CD2 A:HIS97 3.0 6.5 1.0 CE1 A:HIS123 3.0 6.5 1.0 CE1 A:HIS97 3.0 6.6 1.0 CD2 A:HIS99 3.1 7.2 1.0 CG A:HIS123 3.1 6.7 1.0 CE1 A:HIS99 3.2 7.1 1.0 CB A:HIS123 3.5 7.1 1.0 O6 A:V8O302 3.9 10.2 1.0 OG1 A:THR204 3.9 7.1 1.0 C7 A:V8O302 4.0 12.9 1.0 OE1 A:GLU110 4.0 7.8 1.0 CG A:HIS97 4.1 6.4 1.0 ND1 A:HIS97 4.1 6.6 1.0 NE2 A:HIS123 4.2 6.3 1.0 CD2 A:HIS123 4.2 6.5 1.0 CG A:HIS99 4.3 7.1 1.0 ND1 A:HIS99 4.3 7.2 1.0 C11 A:V8O302 4.6 14.3 1.0 CA A:HIS123 4.9 7.1 1.0 CD A:GLU110 4.9 7.9 1.0

Zinc binding site 2 out of 4 in the Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Sulfonamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Sulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn301 b:7.6 occ:1.00 NE2 B:HIS97 2.0 6.9 1.0 N1 B:V8O302 2.0 11.5 1.0 ND1 B:HIS123 2.1 6.5 1.0 NE2 B:HIS99 2.1 7.5 1.0 S4 B:V8O302 2.7 12.8 1.0 O5 B:V8O302 2.9 12.3 1.0 CD2 B:HIS97 2.9 7.4 1.0 CE1 B:HIS97 3.0 7.3 1.0 CE1 B:HIS123 3.1 6.4 1.0 CE1 B:HIS99 3.1 7.3 1.0 CG B:HIS123 3.1 6.3 1.0 CD2 B:HIS99 3.1 7.5 1.0 CB B:HIS123 3.5 6.5 1.0 C7 B:V8O302 3.9 14.7 1.0 O6 B:V8O302 3.9 12.0 1.0 OG1 B:THR204 4.0 8.1 1.0 OE1 B:GLU110 4.0 7.9 1.0 ND1 B:HIS97 4.1 7.9 1.0 CG B:HIS97 4.1 7.2 1.0 NE2 B:HIS123 4.2 6.2 1.0 ND1 B:HIS99 4.2 7.6 1.0 CD2 B:HIS123 4.3 6.1 1.0 CG B:HIS99 4.3 7.6 1.0 C11 B:V8O302 4.4 15.7 1.0 CD B:GLU110 5.0 7.2 1.0 CA B:HIS123 5.0 6.6 1.0

Zinc binding site 3 out of 4 in the Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Sulfonamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Sulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn301 b:10.2 occ:1.00 N1 C:V8O302 2.0 14.8 1.0 ND1 C:HIS123 2.1 9.7 1.0 NE2 C:HIS97 2.1 9.9 1.0 NE2 C:HIS99 2.1 8.3 1.0 S4 C:V8O302 2.7 17.3 1.0 O6 C:V8O302 2.8 16.5 1.0 CE1 C:HIS123 3.0 9.3 1.0 CD2 C:HIS97 3.1 10.1 1.0 CD2 C:HIS99 3.1 8.1 1.0 CE1 C:HIS97 3.1 10.3 1.0 CG C:HIS123 3.1 8.9 1.0 CE1 C:HIS99 3.1 8.3 1.0 CB C:HIS123 3.5 9.0 1.0 O5 C:V8O302 3.8 15.8 1.0 OG1 C:THR204 3.9 9.8 1.0 OE1 C:GLU110 3.9 9.7 1.0 C7 C:V8O302 3.9 19.1 1.0 NE2 C:HIS123 4.1 8.9 1.0 ND1 C:HIS97 4.2 9.8 1.0 CG C:HIS97 4.2 10.1 1.0 CD2 C:HIS123 4.2 8.8 1.0 ND1 C:HIS99 4.2 7.9 1.0 CG C:HIS99 4.2 8.1 1.0 C11 C:V8O302 4.6 19.3 1.0 CD C:GLU110 4.8 9.2 1.0 CA C:HIS123 5.0 9.4 1.0

Zinc binding site 4 out of 4 in the Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Sulfonamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Sulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn301 b:8.5 occ:1.00 N1 D:V8O302 2.0 12.2 1.0 ND1 D:HIS123 2.0 8.4 1.0 NE2 D:HIS97 2.1 8.2 1.0 NE2 D:HIS99 2.1 8.3 1.0 S4 D:V8O302 2.8 14.3 1.0 O6 D:V8O302 2.9 11.6 1.0 CE1 D:HIS123 2.9 7.8 1.0 CD2 D:HIS97 3.1 8.0 1.0 CE1 D:HIS97 3.1 8.4 1.0 CE1 D:HIS99 3.1 7.9 1.0 CG D:HIS123 3.1 7.9 1.0 CD2 D:HIS99 3.2 8.2 1.0 CB D:HIS123 3.6 7.7 1.0 O5 D:V8O302 3.9 13.4 1.0 OE1 D:GLU110 3.9 8.5 1.0 OG1 D:THR204 3.9 7.4 1.0 C7 D:V8O302 4.0 15.5 1.0 NE2 D:HIS123 4.1 8.0 1.0 ND1 D:HIS97 4.2 7.9 1.0 CG D:HIS97 4.2 8.1 1.0 CD2 D:HIS123 4.2 8.1 1.0 ND1 D:HIS99 4.2 7.8 1.0 CG D:HIS99 4.3 8.1 1.0 C11 D:V8O302 4.6 16.8 1.0 CD D:GLU110 4.8 8.7 1.0

J.N.Ivanova, A.Nocentini, K.Ta Rs, J.N.Leita Ns, E.Dvinskis, A.Kazaks, I.Domraceva, C.T.Supuran, R.Zalubovskis. Atropo/Tropo Flexibility: A Tool For Design and Synthesis of Self-Adaptable Inhibitors of Carbonic Anhydrases and Their Antiproliferative Effect. J.Med.Chem. V. 66 5703 2023.
ISSN: ISSN 0022-2623
PubMed: 37022308
DOI: 10.1021/ACS.JMEDCHEM.3C00007