Zinc in PDB 5jn8: Crystal Structure For the Complex of Human Carbonic Anhydrase IV and Acetazolamide

All present enzymatic activity of Crystal Structure For the Complex of Human Carbonic Anhydrase IV and Acetazolamide:
4.2.1.1;

The structure of Crystal Structure For the Complex of Human Carbonic Anhydrase IV and Acetazolamide, PDB code: 5jn8 was solved by Z.Chen, A.Waheed, E.Di Cera, W.S.Sly, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	95.64 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	64.933, 123.471, 151.237, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 22.8

The binding sites of Zinc atom in the Crystal Structure For the Complex of Human Carbonic Anhydrase IV and Acetazolamide (pdb code 5jn8). 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 For the Complex of Human Carbonic Anhydrase IV and Acetazolamide, PDB code: 5jn8:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Crystal Structure For the Complex of Human Carbonic Anhydrase IV and 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 For the Complex of Human Carbonic Anhydrase IV and Acetazolamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn702 b:12.5 occ:1.00 N1 A:AZM701 1.9 21.8 1.0 NE2 A:HIS94 2.0 11.4 1.0 NE2 A:HIS96 2.1 8.8 1.0 ND1 A:HIS119 2.1 8.2 1.0 CD2 A:HIS94 3.0 9.6 1.0 CE1 A:HIS119 3.0 7.8 1.0 S1 A:AZM701 3.0 23.0 1.0 O2 A:AZM701 3.0 21.9 1.0 CD2 A:HIS96 3.1 9.3 1.0 CE1 A:HIS94 3.1 12.1 1.0 CE1 A:HIS96 3.1 11.0 1.0 CG A:HIS119 3.2 8.6 1.0 CB A:HIS119 3.6 9.0 1.0 OE1 A:GLU106 4.0 16.9 1.0 OG1 A:THR199 4.0 8.3 1.0 O1 A:AZM701 4.0 21.3 1.0 C1 A:AZM701 4.1 25.1 1.0 CG A:HIS94 4.1 10.4 1.0 NE2 A:HIS119 4.2 8.8 1.0 ND1 A:HIS94 4.2 11.8 1.0 ND1 A:HIS96 4.2 11.1 1.0 CG A:HIS96 4.2 9.6 1.0 CD2 A:HIS119 4.3 6.9 1.0 O3 A:SO4705 4.4 53.2 1.0 N3 A:AZM701 4.8 27.3 1.0 CD A:GLU106 4.9 16.8 1.0

Zinc binding site 2 out of 4 in the Crystal Structure For the Complex of Human Carbonic Anhydrase IV and 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 For the Complex of Human Carbonic Anhydrase IV and Acetazolamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn702 b:12.6 occ:1.00 N1 B:AZM701 2.0 22.8 1.0 NE2 B:HIS94 2.0 10.8 1.0 ND1 B:HIS119 2.0 9.8 1.0 NE2 B:HIS96 2.1 9.0 1.0 CE1 B:HIS119 2.9 10.7 1.0 CE1 B:HIS94 3.0 10.7 1.0 CD2 B:HIS94 3.0 9.4 1.0 CE1 B:HIS96 3.1 10.4 1.0 CD2 B:HIS96 3.1 9.8 1.0 O2 B:AZM701 3.1 21.2 1.0 S1 B:AZM701 3.1 22.3 1.0 CG B:HIS119 3.1 11.0 1.0 CB B:HIS119 3.6 10.6 1.0 OG1 B:THR199 4.0 10.6 1.0 OE1 B:GLU106 4.0 11.6 1.0 NE2 B:HIS119 4.1 10.5 1.0 ND1 B:HIS94 4.1 11.7 1.0 CG B:HIS94 4.1 11.0 1.0 ND1 B:HIS96 4.2 11.5 1.0 C1 B:AZM701 4.2 24.8 1.0 CD2 B:HIS119 4.2 9.6 1.0 O1 B:AZM701 4.2 20.1 1.0 CG B:HIS96 4.2 9.5 1.0 O1 B:SO4706 4.3 50.3 1.0 CD B:GLU106 4.9 12.6 1.0 N3 B:AZM701 4.9 25.5 1.0

Zinc binding site 3 out of 4 in the Crystal Structure For the Complex of Human Carbonic Anhydrase IV and 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 For the Complex of Human Carbonic Anhydrase IV and Acetazolamide within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn702 b:11.9 occ:1.00 N1 C:AZM701 1.9 20.4 1.0 NE2 C:HIS94 2.0 12.1 1.0 NE2 C:HIS96 2.0 12.3 1.0 ND1 C:HIS119 2.1 9.6 1.0 CE1 C:HIS119 2.9 10.6 1.0 CD2 C:HIS94 2.9 11.3 1.0 O2 C:AZM701 3.0 17.0 1.0 CE1 C:HIS94 3.0 12.1 1.0 S1 C:AZM701 3.0 21.2 1.0 CD2 C:HIS96 3.0 10.2 1.0 CE1 C:HIS96 3.0 12.0 1.0 CG C:HIS119 3.2 10.0 1.0 CB C:HIS119 3.6 10.1 1.0 OG1 C:THR199 4.0 9.2 1.0 ND1 C:HIS94 4.1 11.6 1.0 NE2 C:HIS119 4.1 9.9 1.0 CG C:HIS94 4.1 12.6 1.0 O1 C:AZM701 4.1 20.9 1.0 O C:HOH1006 4.1 32.0 1.0 C1 C:AZM701 4.1 24.0 1.0 ND1 C:HIS96 4.1 12.0 1.0 CG C:HIS96 4.2 10.6 1.0 OE1 C:GLU106 4.2 11.7 1.0 CD2 C:HIS119 4.2 9.4 1.0 N3 C:AZM701 4.9 25.9 1.0 CD C:GLU106 5.0 12.1 1.0

Zinc binding site 4 out of 4 in the Crystal Structure For the Complex of Human Carbonic Anhydrase IV and 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 For the Complex of Human Carbonic Anhydrase IV and Acetazolamide within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn702 b:11.9 occ:1.00 N1 D:AZM701 2.0 19.0 1.0 NE2 D:HIS94 2.0 11.5 1.0 NE2 D:HIS96 2.1 11.1 1.0 ND1 D:HIS119 2.1 9.3 1.0 CE1 D:HIS119 2.9 9.7 1.0 CD2 D:HIS94 2.9 11.3 1.0 O2 D:AZM701 3.0 20.3 1.0 CE1 D:HIS94 3.0 11.6 1.0 S1 D:AZM701 3.0 21.7 1.0 CE1 D:HIS96 3.1 13.0 1.0 CD2 D:HIS96 3.1 10.5 1.0 CG D:HIS119 3.2 9.4 1.0 CB D:HIS119 3.6 10.2 1.0 OG1 D:THR199 4.0 11.2 1.0 OE1 D:GLU106 4.1 14.4 1.0 O1 D:AZM701 4.1 20.2 1.0 CG D:HIS94 4.1 11.0 1.0 NE2 D:HIS119 4.1 10.5 1.0 ND1 D:HIS94 4.1 11.9 1.0 C1 D:AZM701 4.1 25.0 1.0 ND1 D:HIS96 4.2 12.1 1.0 CG D:HIS96 4.2 10.1 1.0 CD2 D:HIS119 4.2 8.6 1.0 O D:HOH1035 4.3 29.8 1.0 N3 D:AZM701 4.8 27.5 1.0 CD D:GLU106 4.9 12.8 1.0

A.Mickeviciute, D.D.Timm, M.Gedgaudas, V.Linkuviene, Z.Chen, A.Waheed, V.Michailoviene, A.Zubriene, A.Smirnov, E.Capkauskaite, L.Baranauskiene, J.Jachno, J.Revuckiene, E.Manakova, S.Grazulis, J.Matuliene, E.Di Cera, W.S.Sly, D.Matulis. Intrinsic Thermodynamics of High Affinity Inhibitor Binding to Recombinant Human Carbonic Anhydrase IV. Eur. Biophys. J. V. 47 271 2018.
ISSN: ISSN 1432-1017
PubMed: 28975383
DOI: 10.1007/S00249-017-1256-0