Zinc in PDB 4hu1: Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with the Inhibitor.

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with the Inhibitor.:
4.2.1.1;

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with the Inhibitor., PDB code: 4hu1 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)	40.18 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.270, 57.386, 159.552, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 23.5

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with the Inhibitor. also contains other interesting chemical elements:

Fluorine

(F)

8 atoms

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with the Inhibitor. (pdb code 4hu1). 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 XIII with the Inhibitor., PDB code: 4hu1:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with the Inhibitor.


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 XIII with the Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn301 b:11.5 occ:1.00 N10 B:V13302 1.9 13.2 1.0 NE2 B:HIS96 1.9 8.0 1.0 ND1 B:HIS121 2.0 9.7 1.0 NE2 B:HIS98 2.1 12.4 1.0 CE1 B:HIS121 2.9 13.3 1.0 CD2 B:HIS96 2.9 7.2 1.0 CD2 B:HIS98 2.9 12.7 1.0 CE1 B:HIS96 3.0 12.2 1.0 O9 B:V13302 3.0 8.9 1.0 S7 B:V13302 3.0 12.7 1.0 CG B:HIS121 3.1 11.4 1.0 CE1 B:HIS98 3.2 13.5 1.0 F13 B:V13302 3.5 14.8 1.0 CB B:HIS121 3.5 9.2 1.0 OG1 B:THR201 3.8 11.5 1.0 C4 B:V13302 3.9 14.9 1.0 C3 B:V13302 4.0 13.7 1.0 NE2 B:HIS121 4.1 13.4 1.0 ND1 B:HIS96 4.1 9.3 1.0 OE1 B:GLU108 4.1 13.7 1.0 CG B:HIS96 4.1 7.8 1.0 CG B:HIS98 4.1 11.4 1.0 CD2 B:HIS121 4.2 10.4 1.0 ND1 B:HIS98 4.2 11.5 1.0 O8 B:V13302 4.3 10.9 1.0 CD B:GLU108 4.9 16.4 1.0 CH2 B:TRP211 4.9 11.8 1.0 CA B:HIS121 5.0 10.9 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with the Inhibitor.


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 XIII with the Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:12.4 occ:1.00 N10 A:V13302 1.8 15.1 1.0 NE2 A:HIS96 1.9 6.1 1.0 NE2 A:HIS98 2.0 13.6 1.0 ND1 A:HIS121 2.1 12.3 1.0 CD2 A:HIS96 2.9 7.5 1.0 CE1 A:HIS96 2.9 10.6 1.0 CD2 A:HIS98 2.9 13.1 1.0 S7 A:V13302 3.0 14.3 1.0 O9 A:V13302 3.0 10.6 1.0 CE1 A:HIS121 3.0 11.0 1.0 CE1 A:HIS98 3.1 11.4 1.0 CG A:HIS121 3.1 11.6 1.0 F12 A:V13302 3.4 18.9 1.0 CB A:HIS121 3.5 10.6 1.0 OG1 A:THR201 3.7 10.4 1.0 OE1 A:GLU108 3.9 12.0 1.0 C4 A:V13302 3.9 15.7 1.0 ND1 A:HIS96 4.0 11.0 1.0 CG A:HIS96 4.0 9.6 1.0 C5 A:V13302 4.0 19.0 1.0 CG A:HIS98 4.1 12.3 1.0 ND1 A:HIS98 4.2 11.8 1.0 NE2 A:HIS121 4.2 10.9 1.0 CD2 A:HIS121 4.2 8.9 1.0 O8 A:V13302 4.3 17.0 1.0 CD A:GLU108 4.9 9.6 1.0 CH2 A:TRP211 4.9 9.4 1.0 CA A:HIS121 5.0 10.8 1.0

V.Dudutiene, A.Zubriene, A.Smirnov, J.Gylyte, D.Timm, E.Manakova, S.Grazulis, D.Matulis. 4-Substituted-2,3,5,6-Tetrafluorobenzenesulfonamides As Inhibitors of Carbonic Anhydrases I, II, VII, XII, and XIII. Bioorg.Med.Chem. V. 21 2093 2013.
ISSN: ISSN 0968-0896
PubMed: 23394791
DOI: 10.1016/J.BMC.2013.01.008