Zinc in PDB 4qjp: Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with Inhibitor

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

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with Inhibitor, PDB code: 4qjp was solved by E.Manakova, A.Smirnov, S.Grazulis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.13 / 1.62
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.043, 57.544, 159.521, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 20.5

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

Fluorine

(F)

6 atoms

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with Inhibitor (pdb code 4qjp). 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 Inhibitor, PDB code: 4qjp:
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 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 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn301 b:10.8 occ:1.00 N10 B:V1F303 2.0 17.8 1.0 ND1 B:HIS121 2.0 10.2 1.0 NE2 B:HIS96 2.0 9.2 1.0 NE2 B:HIS98 2.0 8.1 1.0 O9 B:V1F303 2.6 17.1 1.0 S7 B:V1F303 2.9 17.9 1.0 CE1 B:HIS121 2.9 10.8 1.0 CD2 B:HIS98 3.0 10.3 1.0 CD2 B:HIS96 3.0 8.7 1.0 CE1 B:HIS96 3.1 9.8 1.0 CG B:HIS121 3.1 9.9 1.0 CE1 B:HIS98 3.1 9.1 1.0 F26 B:V1F303 3.3 17.6 1.0 CB B:HIS121 3.5 9.3 1.0 OG1 B:THR201 3.8 10.5 1.0 C4 B:V1F303 3.8 16.7 1.0 C5 B:V1F303 3.9 17.8 1.0 NE2 B:HIS121 4.1 10.7 1.0 OE1 B:GLU108 4.1 11.8 1.0 O8 B:V1F303 4.1 15.3 1.0 CD2 B:HIS121 4.2 10.0 1.0 ND1 B:HIS96 4.2 10.9 1.0 CG B:HIS98 4.2 9.9 1.0 CG B:HIS96 4.2 10.1 1.0 ND1 B:HIS98 4.2 10.3 1.0 CD B:GLU108 4.9 13.7 1.0 CH2 B:TRP211 4.9 10.9 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 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 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:12.7 occ:1.00 NE2 A:HIS96 1.9 11.8 1.0 N10 A:V1F303 2.0 21.4 1.0 ND1 A:HIS121 2.0 10.7 1.0 NE2 A:HIS98 2.1 9.0 1.0 O9 A:V1F303 2.7 21.7 1.0 S7 A:V1F303 2.8 20.6 1.0 CD2 A:HIS98 2.9 12.3 1.0 CE1 A:HIS96 3.0 11.6 1.0 CD2 A:HIS96 3.0 10.1 1.0 CE1 A:HIS121 3.0 9.6 1.0 CG A:HIS121 3.1 9.5 1.0 CE1 A:HIS98 3.2 11.7 1.0 F26 A:V1F303 3.3 21.2 1.0 CB A:HIS121 3.5 9.8 1.0 OG1 A:THR201 3.8 12.3 1.0 C4 A:V1F303 3.8 20.6 1.0 C5 A:V1F303 3.9 23.1 1.0 OE1 A:GLU108 4.0 12.6 1.0 O8 A:V1F303 4.1 18.4 1.0 ND1 A:HIS96 4.1 10.4 1.0 CG A:HIS96 4.1 10.8 1.0 CG A:HIS98 4.2 10.7 1.0 NE2 A:HIS121 4.2 10.8 1.0 ND1 A:HIS98 4.2 12.0 1.0 CD2 A:HIS121 4.2 11.0 1.0 CH2 A:TRP211 5.0 9.3 1.0 CD A:GLU108 5.0 14.2 1.0

V.Dudutiene, A.Zubriene, A.Smirnov, D.D.Timm, J.Smirnoviene, J.Kazokaite, V.Michailoviene, A.Zaksauskas, E.Manakova, S.Grazulis, D.Matulis. Functionalization of Fluorinated Benzenesulfonamides and Their Inhibitory Properties Toward Carbonic Anhydrases Chemmedchem V. 10 662 2015.
ISSN: ISSN 1860-7179
PubMed: 25758852
DOI: 10.1002/CMDC.201402490