Zinc in PDB 4wup: Crystal Structure of Human Carbonic Anhydrase Isozyme I with 4-[(2- Hydroxyethyl)Thio]Benzenesulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme I with 4-[(2- Hydroxyethyl)Thio]Benzenesulfonamide:
4.2.1.1;

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme I with 4-[(2- Hydroxyethyl)Thio]Benzenesulfonamide, PDB code: 4wup 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)	60.36 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	63.332, 71.284, 120.719, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 23.2

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme I with 4-[(2- Hydroxyethyl)Thio]Benzenesulfonamide (pdb code 4wup). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of Human Carbonic Anhydrase Isozyme I with 4-[(2- Hydroxyethyl)Thio]Benzenesulfonamide, PDB code: 4wup:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I with 4-[(2- Hydroxyethyl)Thio]Benzenesulfonamide


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 Human Carbonic Anhydrase Isozyme I with 4-[(2- Hydroxyethyl)Thio]Benzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:16.0 occ:1.00 N3 A:3UF302 1.7 21.4 0.5 N3 A:3UF302 1.7 16.7 0.5 ND1 A:HIS119 2.0 13.8 1.0 NE2 A:HIS96 2.1 16.9 1.0 NE2 A:HIS94 2.1 13.9 1.0 CE1 A:HIS119 2.9 15.4 1.0 CD2 A:HIS94 3.0 14.6 1.0 S2 A:3UF302 3.0 23.1 0.5 S2 A:3UF302 3.0 17.4 0.5 O1 A:3UF302 3.1 23.9 0.5 CD2 A:HIS96 3.1 15.3 1.0 CE1 A:HIS96 3.1 14.9 1.0 CE1 A:HIS94 3.1 17.2 1.0 O1 A:3UF302 3.1 19.4 0.5 CG A:HIS119 3.1 14.6 1.0 CB A:HIS119 3.6 14.5 1.0 OG1 A:THR199 3.9 15.8 1.0 OE2 A:GLU106 3.9 16.1 1.0 NE2 A:HIS119 4.1 13.7 1.0 O4 A:3UF302 4.1 23.5 0.5 C5 A:3UF302 4.1 21.0 0.5 O4 A:3UF302 4.1 18.0 0.5 CG A:HIS94 4.1 14.8 1.0 C5 A:3UF302 4.2 26.7 0.5 ND1 A:HIS94 4.2 16.5 1.0 CG A:HIS96 4.2 14.5 1.0 ND1 A:HIS96 4.2 15.3 1.0 CD2 A:HIS119 4.2 14.0 1.0 O A:HOH515 4.5 33.2 1.0 O A:HOH501 4.8 19.7 1.0 C6 A:3UF302 4.8 25.0 0.5 C10 A:3UF302 4.9 24.9 0.5 C6 A:3UF302 4.9 31.0 0.5 C10 A:3UF302 4.9 31.9 0.5 CD A:GLU106 4.9 17.3 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I with 4-[(2- Hydroxyethyl)Thio]Benzenesulfonamide


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 Human Carbonic Anhydrase Isozyme I with 4-[(2- Hydroxyethyl)Thio]Benzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn301 b:13.8 occ:1.00 N3 B:3UF302 1.9 15.8 1.0 NE2 B:HIS94 2.0 13.0 1.0 NE2 B:HIS96 2.0 13.3 1.0 ND1 B:HIS119 2.0 13.0 1.0 CD2 B:HIS94 3.0 14.0 1.0 CD2 B:HIS96 3.0 12.5 1.0 CE1 B:HIS119 3.0 12.8 1.0 CE1 B:HIS94 3.0 14.8 1.0 O1 B:3UF302 3.0 15.7 1.0 S2 B:3UF302 3.0 16.4 1.0 CE1 B:HIS96 3.1 13.3 1.0 CG B:HIS119 3.1 13.3 1.0 CB B:HIS119 3.6 12.9 1.0 OG1 B:THR199 4.0 14.6 1.0 OE2 B:GLU106 4.0 15.2 1.0 C5 B:3UF302 4.1 22.2 1.0 CG B:HIS94 4.1 13.0 1.0 ND1 B:HIS94 4.2 14.6 1.0 O4 B:3UF302 4.2 17.9 1.0 CG B:HIS96 4.2 12.0 1.0 NE2 B:HIS119 4.2 14.4 1.0 ND1 B:HIS96 4.2 14.5 1.0 CD2 B:HIS119 4.3 14.5 1.0 O B:HOH468 4.6 24.8 1.0 O B:HOH472 4.6 17.2 1.0 C10 B:3UF302 4.7 27.8 1.0 C6 B:3UF302 4.8 28.6 1.0 CD B:GLU106 5.0 16.8 1.0 CH2 B:TRP209 5.0 12.8 1.0

A.Zubriene, J.Smirnoviene, A.Smirnov, V.Morkunaite, V.Michailoviene, J.Jachno, V.Juozapaitiene, P.Norvaisas, E.Manakova, S.Grazulis, D.Matulis. Intrinsic Thermodynamics of 4-Substituted-2,3,5,6-Tetrafluorobenzenesulfonamide Binding to Carbonic Anhydrases By Isothermal Titration Calorimetry. Biophys.Chem. V. 205 51 2015.
ISSN: ISSN 0301-4622
PubMed: 26079542
DOI: 10.1016/J.BPC.2015.05.009