Zinc in PDB 6t5q: Human Carbonic Anhydrase XII Bound By 3,5-Diphenylbenzenesulfonamide

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

The structure of Human Carbonic Anhydrase XII Bound By 3,5-Diphenylbenzenesulfonamide, PDB code: 6t5q 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)	54.82 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	77.017, 68.832, 97.899, 90.00, 112.57, 90.00
R / Rfree (%)	17.4 / 21.5

The binding sites of Zinc atom in the Human Carbonic Anhydrase XII Bound By 3,5-Diphenylbenzenesulfonamide (pdb code 6t5q). 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-Diphenylbenzenesulfonamide, PDB code: 6t5q:
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-Diphenylbenzenesulfonamide


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-Diphenylbenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:14.8 occ:1.00 ND1 A:HIS117 1.9 14.3 1.0 N1 A:MKQ302 1.9 23.9 1.0 NE2 A:HIS91 2.0 17.2 1.0 NE2 A:HIS93 2.1 14.0 1.0 CE1 A:HIS117 2.8 15.7 1.0 CD2 A:HIS91 2.9 16.4 1.0 CD2 A:HIS93 3.0 15.0 1.0 S2 A:MKQ302 3.1 33.9 1.0 CG A:HIS117 3.1 15.2 1.0 CE1 A:HIS93 3.1 14.8 1.0 CE1 A:HIS91 3.1 17.8 1.0 O3 A:MKQ302 3.2 27.7 1.0 CB A:HIS117 3.5 14.4 1.0 C5 A:MKQ302 3.9 31.4 1.0 C10 A:MKQ302 3.9 32.0 1.0 OE1 A:GLU104 4.0 19.5 1.0 OG1 A:THR198 4.0 14.8 1.0 NE2 A:HIS117 4.0 15.2 1.0 CG A:HIS91 4.1 16.5 1.0 CD2 A:HIS117 4.1 15.3 1.0 ND1 A:HIS91 4.1 16.1 1.0 ND1 A:HIS93 4.2 15.9 1.0 CG A:HIS93 4.2 14.4 1.0 O4 A:MKQ302 4.3 29.3 1.0 CD A:GLU104 4.8 19.0 1.0 CA A:HIS117 5.0 15.8 1.0

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


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-Diphenylbenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn301 b:12.5 occ:1.00 N1 B:MKQ302 2.0 25.6 1.0 NE2 B:HIS91 2.0 11.9 1.0 ND1 B:HIS117 2.0 9.3 1.0 NE2 B:HIS93 2.0 12.1 1.0 CE1 B:HIS117 2.9 10.0 1.0 CD2 B:HIS91 2.9 12.5 1.0 O3 B:MKQ302 3.0 32.9 1.0 S2 B:MKQ302 3.0 40.4 1.0 CD2 B:HIS93 3.0 13.4 1.0 CE1 B:HIS91 3.0 11.0 1.0 CE1 B:HIS93 3.1 13.2 1.0 CG B:HIS117 3.1 9.4 1.0 CB B:HIS117 3.5 9.9 1.0 OE1 B:GLU104 3.9 15.2 1.0 OG1 B:THR198 3.9 12.5 1.0 C10 B:MKQ302 3.9 34.0 1.0 C5 B:MKQ302 3.9 36.8 1.0 NE2 B:HIS117 4.1 10.1 1.0 CG B:HIS91 4.1 10.8 1.0 ND1 B:HIS91 4.1 10.8 1.0 ND1 B:HIS93 4.2 12.8 1.0 CG B:HIS93 4.2 11.2 1.0 CD2 B:HIS117 4.2 10.2 1.0 O4 B:MKQ302 4.2 27.5 1.0 CD B:GLU104 4.9 14.9 1.0 CA B:HIS117 5.0 10.3 1.0

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


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-Diphenylbenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn301 b:13.3 occ:1.00 N1 C:MKQ302 1.9 30.1 1.0 ND1 C:HIS117 2.0 11.8 1.0 NE2 C:HIS91 2.0 11.9 1.0 NE2 C:HIS93 2.1 12.3 1.0 CE1 C:HIS117 2.9 11.1 1.0 S2 C:MKQ302 3.0 39.9 1.0 CD2 C:HIS91 3.0 12.4 1.0 O3 C:MKQ302 3.1 29.2 1.0 CE1 C:HIS91 3.1 12.0 1.0 CD2 C:HIS93 3.1 13.2 1.0 CE1 C:HIS93 3.1 11.0 1.0 CG C:HIS117 3.1 11.6 1.0 CB C:HIS117 3.5 12.6 1.0 OE1 C:GLU104 3.9 16.1 1.0 C5 C:MKQ302 3.9 37.6 1.0 C6 C:MKQ302 4.0 36.1 1.0 OG1 C:THR198 4.0 13.9 1.0 NE2 C:HIS117 4.1 11.5 1.0 ND1 C:HIS91 4.2 13.4 1.0 CG C:HIS91 4.2 12.4 1.0 CD2 C:HIS117 4.2 11.0 1.0 ND1 C:HIS93 4.2 11.9 1.0 CG C:HIS93 4.2 11.5 1.0 O4 C:MKQ302 4.2 23.7 1.0 CD C:GLU104 4.8 17.0 1.0 CA C:HIS117 5.0 11.6 1.0

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


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-Diphenylbenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn301 b:14.4 occ:1.00 ND1 D:HIS117 1.9 13.2 1.0 NE2 D:HIS93 2.0 13.3 1.0 NE2 D:HIS91 2.0 14.5 1.0 CE1 D:HIS117 2.8 12.6 1.0 CD2 D:HIS91 3.0 13.0 1.0 CD2 D:HIS93 3.0 15.3 1.0 CE1 D:HIS93 3.1 14.2 1.0 CG D:HIS117 3.1 13.0 1.0 CE1 D:HIS91 3.1 14.9 1.0 CB D:HIS117 3.5 11.5 1.0 OG1 D:THR198 4.0 15.0 1.0 NE2 D:HIS117 4.0 13.4 1.0 OE1 D:GLU104 4.0 17.3 1.0 CD2 D:HIS117 4.1 13.2 1.0 CG D:HIS91 4.1 13.0 1.0 ND1 D:HIS93 4.1 15.9 1.0 ND1 D:HIS91 4.1 14.0 1.0 CG D:HIS93 4.2 13.7 1.0 CD D:GLU104 4.9 18.4 1.0 CA D:HIS117 5.0 12.1 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