Zinc in PDB 8dyq: Crystal Structure of Neisseria Gonorrhoeae Carbonic Anhydrase with Acetazolamide

All present enzymatic activity of Crystal Structure of Neisseria Gonorrhoeae Carbonic Anhydrase with Acetazolamide:
4.2.1.1;

The structure of Crystal Structure of Neisseria Gonorrhoeae Carbonic Anhydrase with Acetazolamide, PDB code: 8dyq was solved by A.K.Marapaka, C.Das, D.P.Flaherty, R.Yadav, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.02 / 2.15
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	71.969, 122.592, 78.354, 90, 117.21, 90
R / Rfree (%)	25.9 / 31.4

The binding sites of Zinc atom in the Crystal Structure of Neisseria Gonorrhoeae Carbonic Anhydrase with Acetazolamide (pdb code 8dyq). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Crystal Structure of Neisseria Gonorrhoeae Carbonic Anhydrase with Acetazolamide, PDB code: 8dyq:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Crystal Structure of Neisseria Gonorrhoeae Carbonic Anhydrase with Acetazolamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Neisseria Gonorrhoeae Carbonic Anhydrase with Acetazolamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn302 b:26.6 occ:1.00 N1 A:AZM301 1.9 20.0 1.0 ND1 A:HIS111 2.1 22.8 1.0 NE2 A:HIS92 2.2 21.2 1.0 NE2 A:HIS94 2.3 13.8 1.0 S1 A:AZM301 2.9 27.3 1.0 CD2 A:HIS94 3.0 14.2 1.0 O1 A:AZM301 3.0 24.8 1.0 CE1 A:HIS111 3.0 20.8 1.0 CG A:HIS111 3.0 20.4 1.0 CD2 A:HIS92 3.1 22.1 1.0 CE1 A:HIS92 3.2 21.8 1.0 CB A:HIS111 3.4 19.7 1.0 CE1 A:HIS94 3.5 14.7 1.0 OE1 A:GLU98 3.7 18.5 1.0 O2 A:AZM301 3.8 26.5 1.0 NE2 A:HIS111 4.2 20.9 1.0 CD2 A:HIS111 4.2 20.4 1.0 C1 A:AZM301 4.2 26.3 1.0 OG1 A:THR177 4.2 23.6 1.0 CG A:HIS94 4.2 15.2 1.0 CG A:HIS92 4.2 22.8 1.0 ND1 A:HIS92 4.3 23.2 1.0 ND1 A:HIS94 4.4 14.0 1.0 CD A:GLU98 4.8 21.0 1.0 CA A:HIS111 4.9 18.8 1.0

Zinc binding site 2 out of 4 in the Crystal Structure of Neisseria Gonorrhoeae Carbonic Anhydrase with Acetazolamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Neisseria Gonorrhoeae Carbonic Anhydrase with Acetazolamide within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn302 b:28.9 occ:1.00 N1 C:AZM301 2.1 29.4 1.0 NE2 C:HIS92 2.1 16.9 1.0 ND1 C:HIS111 2.2 15.2 1.0 NE2 C:HIS94 2.2 23.0 1.0 S1 C:AZM301 2.6 29.0 1.0 O1 C:AZM301 2.7 34.8 1.0 CD2 C:HIS92 3.0 16.1 1.0 CD2 C:HIS94 3.1 21.8 1.0 CE1 C:HIS111 3.1 15.2 1.0 CE1 C:HIS92 3.2 17.3 1.0 CG C:HIS111 3.2 17.3 1.0 CE1 C:HIS94 3.3 23.9 1.0 CB C:HIS111 3.6 17.8 1.0 O2 C:AZM301 3.8 28.3 1.0 C1 C:AZM301 4.0 30.6 1.0 OG1 C:THR177 4.0 19.1 1.0 OE1 C:GLU98 4.0 18.9 1.0 CG C:HIS92 4.2 17.1 1.0 ND1 C:HIS92 4.3 17.7 1.0 CG C:HIS94 4.3 22.3 1.0 NE2 C:HIS111 4.3 15.1 1.0 CD2 C:HIS111 4.4 16.8 1.0 ND1 C:HIS94 4.4 20.5 1.0 N3 C:AZM301 4.7 29.6 1.0 CD C:GLU98 5.0 17.6 1.0

Zinc binding site 3 out of 4 in the Crystal Structure of Neisseria Gonorrhoeae Carbonic Anhydrase with Acetazolamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of Neisseria Gonorrhoeae Carbonic Anhydrase with Acetazolamide within 5.0Å range: probe atom residue distance (Å) B Occ E:Zn302 b:22.2 occ:1.00 NE2 E:HIS94 2.1 15.2 1.0 NE2 E:HIS92 2.1 14.3 1.0 N1 E:AZM301 2.2 21.4 1.0 ND1 E:HIS111 2.2 14.5 1.0 CD2 E:HIS94 2.9 15.7 1.0 O1 E:AZM301 2.9 23.5 1.0 S1 E:AZM301 3.0 22.1 1.0 CE1 E:HIS92 3.1 14.1 1.0 CD2 E:HIS92 3.1 13.3 1.0 CE1 E:HIS111 3.1 13.9 1.0 CE1 E:HIS94 3.2 15.6 1.0 CG E:HIS111 3.2 16.3 1.0 CB E:HIS111 3.6 14.7 1.0 OG1 E:THR177 3.9 20.7 1.0 CG E:HIS94 4.1 15.5 1.0 O2 E:AZM301 4.1 20.0 1.0 C1 E:AZM301 4.2 22.1 1.0 ND1 E:HIS92 4.2 13.9 1.0 ND1 E:HIS94 4.2 17.2 1.0 CG E:HIS92 4.2 13.8 1.0 OE1 E:GLU98 4.2 17.3 1.0 NE2 E:HIS111 4.3 14.1 1.0 CD2 E:HIS111 4.4 15.2 1.0 N3 E:AZM301 4.8 24.7 1.0

Zinc binding site 4 out of 4 in the Crystal Structure of Neisseria Gonorrhoeae Carbonic Anhydrase with Acetazolamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Crystal Structure of Neisseria Gonorrhoeae Carbonic Anhydrase with Acetazolamide within 5.0Å range: probe atom residue distance (Å) B Occ G:Zn302 b:27.9 occ:1.00 NE2 G:HIS92 2.0 18.0 1.0 ND1 G:HIS111 2.1 16.9 1.0 N1 G:AZM301 2.1 25.1 1.0 NE2 G:HIS94 2.2 17.8 1.0 O1 G:AZM301 2.8 20.3 1.0 CD2 G:HIS92 2.8 19.9 1.0 S1 G:AZM301 2.9 25.2 1.0 CD2 G:HIS94 3.0 17.8 1.0 CE1 G:HIS111 3.0 16.8 1.0 CE1 G:HIS92 3.1 19.1 1.0 CG G:HIS111 3.1 18.1 1.0 CE1 G:HIS94 3.4 16.8 1.0 CB G:HIS111 3.5 19.8 1.0 O2 G:AZM301 3.8 24.7 1.0 OG1 G:THR177 3.9 23.7 1.0 OE1 G:GLU98 4.0 23.9 1.0 CG G:HIS92 4.0 20.6 1.0 ND1 G:HIS92 4.1 19.8 1.0 C1 G:AZM301 4.2 27.9 1.0 NE2 G:HIS111 4.2 16.6 1.0 CG G:HIS94 4.2 18.4 1.0 CD2 G:HIS111 4.2 18.0 1.0 ND1 G:HIS94 4.4 16.4 1.0 N3 G:AZM301 4.9 28.7 1.0

A.K.Marapaka, A.Nocentini, M.S.Youse, W.An, K.J.Holly, C.Das, R.Yadav, M.N.Seleem, C.T.Supuran, D.P.Flaherty. Structural Characterization of Thiadiazolesulfonamide Inhibitors Bound to Neisseria Gonorrhoeae Alpha-Carbonic Anhydrase Acs Med.Chem.Lett. 2022.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.2C00471