Zinc in PDB 6t5p: Human Carbonic Anhydrase XII Bound By 3,5-Di-Tert- Butylbenzenesulfonamide

All present enzymatic activity of Human Carbonic Anhydrase XII Bound By 3,5-Di-Tert- Butylbenzenesulfonamide:
4.2.1.1;

The structure of Human Carbonic Anhydrase XII Bound By 3,5-Di-Tert- Butylbenzenesulfonamide, PDB code: 6t5p was solved by A.Smirnov, E.Manakova, S.Grazulis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	67.84 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	77.431, 73.809, 91.287, 90.00, 108.95, 90.00
R / Rfree (%)	17.3 / 20.4

The binding sites of Zinc atom in the Human Carbonic Anhydrase XII Bound By 3,5-Di-Tert- Butylbenzenesulfonamide (pdb code 6t5p). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Human Carbonic Anhydrase XII Bound By 3,5-Di-Tert- Butylbenzenesulfonamide, PDB code: 6t5p:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Human Carbonic Anhydrase XII Bound By 3,5-Di-Tert- Butylbenzenesulfonamide


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 XII Bound By 3,5-Di-Tert- Butylbenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:11.2 occ:1.00 N8 A:VD8302 1.9 19.3 1.0 ND1 A:HIS117 2.0 11.9 1.0 NE2 A:HIS93 2.0 12.0 1.0 NE2 A:HIS91 2.0 10.7 1.0 CE1 A:HIS117 2.9 10.3 1.0 CD2 A:HIS91 3.0 12.4 1.0 CE1 A:HIS93 3.0 11.8 1.0 S7 A:VD8302 3.0 22.4 1.0 CE1 A:HIS91 3.1 11.8 1.0 O10 A:VD8302 3.1 21.4 1.0 CD2 A:HIS93 3.1 9.8 1.0 CG A:HIS117 3.1 11.0 1.0 CB A:HIS117 3.6 11.9 1.0 C5 A:VD8302 3.7 20.0 1.0 C6 A:VD8302 3.9 22.2 1.0 OE1 A:GLU104 3.9 13.4 1.0 OG1 A:THR198 4.0 11.8 1.0 NE2 A:HIS117 4.1 10.9 1.0 CG A:HIS91 4.1 12.8 1.0 ND1 A:HIS91 4.1 12.1 1.0 ND1 A:HIS93 4.2 11.2 1.0 CD2 A:HIS117 4.2 11.0 1.0 CG A:HIS93 4.2 10.8 1.0 O9 A:VD8302 4.3 21.7 1.0 CD A:GLU104 4.8 13.8 1.0 C13 A:VD8302 4.8 21.5 1.0 C4 A:VD8302 5.0 23.2 1.0 CA A:HIS117 5.0 11.5 1.0

Zinc binding site 2 out of 4 in the Human Carbonic Anhydrase XII Bound By 3,5-Di-Tert- Butylbenzenesulfonamide


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 XII Bound By 3,5-Di-Tert- Butylbenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn301 b:10.2 occ:1.00 N8 B:VD8302 1.8 22.7 1.0 NE2 B:HIS91 2.0 8.7 1.0 ND1 B:HIS117 2.0 9.1 1.0 NE2 B:HIS93 2.0 9.7 1.0 CE1 B:HIS117 2.9 10.0 1.0 CD2 B:HIS91 3.0 10.2 1.0 O10 B:VD8302 3.0 25.4 1.0 CE1 B:HIS91 3.0 9.8 1.0 CD2 B:HIS93 3.1 8.9 1.0 CE1 B:HIS93 3.1 11.5 1.0 S7 B:VD8302 3.1 32.3 1.0 CG B:HIS117 3.1 9.4 1.0 CB B:HIS117 3.6 8.6 1.0 C5 B:VD8302 3.7 22.0 1.0 C6 B:VD8302 3.9 30.9 1.0 OE1 B:GLU104 3.9 11.9 1.0 OG1 B:THR198 4.0 11.7 1.0 NE2 B:HIS117 4.1 9.8 1.0 ND1 B:HIS91 4.1 9.3 1.0 CG B:HIS91 4.1 9.2 1.0 ND1 B:HIS93 4.2 11.0 1.0 CG B:HIS93 4.2 9.7 1.0 CD2 B:HIS117 4.2 10.5 1.0 O9 B:VD8302 4.3 26.0 1.0 C13 B:VD8302 4.8 25.1 1.0 CD B:GLU104 4.9 11.2 1.0 C4 B:VD8302 4.9 35.8 1.0 CA B:HIS117 5.0 9.4 1.0

Zinc binding site 3 out of 4 in the Human Carbonic Anhydrase XII Bound By 3,5-Di-Tert- Butylbenzenesulfonamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Human Carbonic Anhydrase XII Bound By 3,5-Di-Tert- Butylbenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn301 b:13.7 occ:1.00 N8 C:VD8302 1.8 19.1 1.0 ND1 C:HIS117 1.9 14.5 1.0 NE2 C:HIS91 2.0 12.4 1.0 NE2 C:HIS93 2.1 12.5 1.0 CE1 C:HIS117 2.9 12.8 1.0 CD2 C:HIS91 3.0 14.4 1.0 S7 C:VD8302 3.0 21.8 1.0 CE1 C:HIS93 3.0 13.2 1.0 CG C:HIS117 3.0 11.7 1.0 CD2 C:HIS93 3.1 13.2 1.0 CE1 C:HIS91 3.1 13.7 1.0 O10 C:VD8302 3.1 22.2 1.0 CB C:HIS117 3.4 13.8 1.0 C5 C:VD8302 3.8 22.3 1.0 OE1 C:GLU104 3.8 14.3 1.0 C6 C:VD8302 3.8 22.2 1.0 OG1 C:THR198 4.0 13.1 1.0 NE2 C:HIS117 4.1 12.0 1.0 CG C:HIS91 4.1 13.8 1.0 ND1 C:HIS91 4.1 15.6 1.0 CD2 C:HIS117 4.2 15.1 1.0 ND1 C:HIS93 4.2 13.6 1.0 CG C:HIS93 4.2 12.1 1.0 O9 C:VD8302 4.3 22.4 1.0 CD C:GLU104 4.8 12.5 1.0 C13 C:VD8302 4.8 21.8 1.0 CA C:HIS117 4.9 12.4 1.0 C4 C:VD8302 5.0 23.9 1.0

Zinc binding site 4 out of 4 in the Human Carbonic Anhydrase XII Bound By 3,5-Di-Tert- Butylbenzenesulfonamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Human Carbonic Anhydrase XII Bound By 3,5-Di-Tert- Butylbenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn301 b:10.4 occ:1.00 N8 D:VD8302 1.9 20.3 1.0 NE2 D:HIS91 2.0 10.0 1.0 ND1 D:HIS117 2.0 10.5 1.0 NE2 D:HIS93 2.0 9.7 1.0 CE1 D:HIS117 2.9 12.1 1.0 O10 D:VD8302 2.9 27.7 1.0 CD2 D:HIS91 3.0 10.9 1.0 S7 D:VD8302 3.0 34.2 1.0 CE1 D:HIS91 3.0 9.9 1.0 CD2 D:HIS93 3.0 9.6 1.0 CE1 D:HIS93 3.1 10.6 1.0 CG D:HIS117 3.1 9.5 1.0 CB D:HIS117 3.6 10.3 1.0 C5 D:VD8302 3.8 29.6 1.0 C6 D:VD8302 3.9 35.5 1.0 OE1 D:GLU104 3.9 12.4 1.0 OG1 D:THR198 4.0 10.8 1.0 NE2 D:HIS117 4.1 10.5 1.0 CG D:HIS91 4.1 9.7 1.0 ND1 D:HIS91 4.1 10.3 1.0 O9 D:VD8302 4.2 25.0 1.0 ND1 D:HIS93 4.2 9.3 1.0 CG D:HIS93 4.2 9.6 1.0 CD2 D:HIS117 4.2 11.3 1.0 C13 D:VD8302 4.7 25.5 1.0 CD D:GLU104 4.9 12.1 1.0 C4 D:VD8302 5.0 36.1 1.0

V.Dudutiene, A.Zubriene, V.Kairys, A.Smirnov, J.Smirnoviene, J.Leitans, A.Kazaks, K.Tars, L.Manakova, S.Grazulis, D.Matulis. Isoform-Selective Enzyme Inhibitors By Exploring Pocket Size According to the Lock-and-Key Principle. Biophys.J. V. 119 1513 2020.
ISSN: ESSN 1542-0086
PubMed: 32971003
DOI: 10.1016/J.BPJ.2020.08.037