Zinc in PDB 4ww8: Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Propylthiobenzenesulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Propylthiobenzenesulfonamide:
4.2.1.1;

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Propylthiobenzenesulfonamide, PDB code: 4ww8 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)	56.42 / 1.42
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	77.313, 74.260, 91.570, 90.00, 108.66, 90.00
R / Rfree (%)	17.2 / 20.5

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Propylthiobenzenesulfonamide (pdb code 4ww8). 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 Human Carbonic Anhydrase Isozyme XII with 4- Propylthiobenzenesulfonamide, PDB code: 4ww8:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Propylthiobenzenesulfonamide


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 XII with 4- Propylthiobenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:8.9 occ:1.00 N3 A:VD9305 1.9 9.3 1.0 ND1 A:HIS117 2.0 7.8 1.0 NE2 A:HIS91 2.0 8.8 1.0 NE2 A:HIS93 2.0 9.3 1.0 CE1 A:HIS117 2.9 7.7 1.0 O1 A:VD9305 3.0 10.6 1.0 S2 A:VD9305 3.0 10.5 1.0 CD2 A:HIS91 3.0 10.8 1.0 CE1 A:HIS93 3.0 8.7 1.0 CE1 A:HIS91 3.1 9.6 1.0 CD2 A:HIS93 3.1 7.5 1.0 CG A:HIS117 3.1 7.0 1.0 CB A:HIS117 3.6 8.5 1.0 OE1 A:GLU104 3.8 10.1 1.0 OG1 A:THR198 4.0 9.2 1.0 NE2 A:HIS117 4.1 8.1 1.0 O4 A:VD9305 4.1 10.1 1.0 C5 A:VD9305 4.1 11.4 1.0 CG A:HIS91 4.2 10.1 1.0 ND1 A:HIS93 4.2 8.7 1.0 CD2 A:HIS117 4.2 7.6 1.0 ND1 A:HIS91 4.2 9.7 1.0 CG A:HIS93 4.2 7.9 1.0 C1 A:EDO302 4.5 23.1 1.0 C6 A:VD9305 4.8 13.4 1.0 CD A:GLU104 4.8 9.8 1.0 C10 A:VD9305 4.9 13.0 1.0

Zinc binding site 2 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Propylthiobenzenesulfonamide


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 XII with 4- Propylthiobenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn301 b:7.3 occ:1.00 N3 B:VD9308 1.9 9.7 1.0 ND1 B:HIS117 2.0 6.1 1.0 NE2 B:HIS91 2.0 7.1 1.0 NE2 B:HIS93 2.0 7.5 1.0 CE1 B:HIS117 2.9 7.6 1.0 O1 B:VD9308 3.0 8.7 1.0 CD2 B:HIS91 3.0 7.1 1.0 CE1 B:HIS93 3.0 7.6 1.0 S2 B:VD9308 3.0 8.7 1.0 CE1 B:HIS91 3.0 8.2 1.0 CD2 B:HIS93 3.0 7.0 1.0 CG B:HIS117 3.1 6.4 1.0 CB B:HIS117 3.6 6.7 1.0 OE1 B:GLU104 3.9 9.5 1.0 OG1 B:THR198 4.0 8.0 1.0 NE2 B:HIS117 4.1 7.3 1.0 O4 B:VD9308 4.1 8.3 1.0 ND1 B:HIS91 4.2 7.2 1.0 C5 B:VD9308 4.2 10.1 1.0 CG B:HIS91 4.2 6.4 1.0 ND1 B:HIS93 4.2 7.8 1.0 CG B:HIS93 4.2 7.6 1.0 CD2 B:HIS117 4.2 7.4 1.0 C2 B:EDO302 4.4 16.7 1.0 C1 B:EDO302 4.8 15.8 1.0 CD B:GLU104 4.9 7.4 1.0 C6 B:VD9308 4.9 11.0 1.0 C10 B:VD9308 4.9 11.3 1.0

Zinc binding site 3 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Propylthiobenzenesulfonamide


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 Human Carbonic Anhydrase Isozyme XII with 4- Propylthiobenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn301 b:12.2 occ:1.00 N3 C:VD9304 2.0 12.3 1.0 ND1 C:HIS117 2.0 12.3 1.0 NE2 C:HIS91 2.0 11.0 1.0 NE2 C:HIS93 2.1 10.5 1.0 CE1 C:HIS117 3.0 11.4 1.0 O1 C:VD9304 3.0 12.5 1.0 S2 C:VD9304 3.0 13.3 1.0 CE1 C:HIS91 3.0 13.4 1.0 CE1 C:HIS93 3.0 10.7 1.0 CD2 C:HIS93 3.0 11.8 1.0 CD2 C:HIS91 3.0 13.2 1.0 CG C:HIS117 3.1 10.4 1.0 CB C:HIS117 3.5 13.8 1.0 OE1 C:GLU104 3.8 11.8 1.0 OG1 C:THR198 4.0 11.2 1.0 C5 C:VD9304 4.1 13.5 1.0 NE2 C:HIS117 4.1 10.7 1.0 O4 C:VD9304 4.1 12.8 1.0 CG C:HIS91 4.1 14.1 1.0 ND1 C:HIS91 4.1 14.5 1.0 ND1 C:HIS93 4.2 11.7 1.0 CG C:HIS93 4.2 10.0 1.0 CD2 C:HIS117 4.2 13.2 1.0 C1 C:EDO302 4.6 29.5 1.0 C6 C:VD9304 4.7 17.9 1.0 CD C:GLU104 4.8 11.1 1.0 C10 C:VD9304 4.8 16.1 1.0 CA C:HIS117 4.9 11.8 1.0

Zinc binding site 4 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Propylthiobenzenesulfonamide


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 Human Carbonic Anhydrase Isozyme XII with 4- Propylthiobenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn301 b:8.4 occ:1.00 N3 D:VD9304 2.0 9.8 1.0 NE2 D:HIS91 2.0 8.9 1.0 NE2 D:HIS93 2.0 7.9 1.0 ND1 D:HIS117 2.0 7.2 1.0 CE1 D:HIS117 2.9 8.1 1.0 CD2 D:HIS91 2.9 8.9 1.0 CE1 D:HIS93 3.0 7.8 1.0 O1 D:VD9304 3.0 9.8 1.0 S2 D:VD9304 3.0 10.2 1.0 CE1 D:HIS91 3.0 8.5 1.0 CD2 D:HIS93 3.1 7.3 1.0 CG D:HIS117 3.1 7.3 1.0 CB D:HIS117 3.6 8.2 1.0 OE1 D:GLU104 3.9 10.2 1.0 OG1 D:THR198 4.0 8.5 1.0 NE2 D:HIS117 4.1 7.8 1.0 O4 D:VD9304 4.1 10.6 1.0 CG D:HIS91 4.1 7.2 1.0 ND1 D:HIS91 4.2 8.8 1.0 ND1 D:HIS93 4.2 8.6 1.0 C5 D:VD9304 4.2 11.3 1.0 CG D:HIS93 4.2 8.7 1.0 CD2 D:HIS117 4.2 9.8 1.0 C2 D:EDO302 4.5 18.2 1.0 C10 D:VD9304 4.8 13.7 1.0 CD D:GLU104 4.9 10.0 1.0 C1 D:EDO302 4.9 15.2 1.0 C6 D:VD9304 4.9 12.7 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