Zinc in PDB 6sas: Human Carbonic Anhydrase II in Complex with Fragment.

All present enzymatic activity of Human Carbonic Anhydrase II in Complex with Fragment.:
4.2.1.1;

The structure of Human Carbonic Anhydrase II in Complex with Fragment., PDB code: 6sas was solved by S.Gloeckner, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.06 / 1.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.383, 41.543, 72.121, 90.00, 104.33, 90.00
R / Rfree (%)	13.2 / 14.9

The structure of Human Carbonic Anhydrase II in Complex with Fragment. also contains other interesting chemical elements:

Mercury

(Hg)

2 atoms

The binding sites of Zinc atom in the Human Carbonic Anhydrase II in Complex with Fragment. (pdb code 6sas). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Human Carbonic Anhydrase II in Complex with Fragment., PDB code: 6sas:

Zinc binding site 1 out of 1 in the Human Carbonic Anhydrase II in Complex with Fragment.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human Carbonic Anhydrase II in Complex with Fragment. within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn302 b:6.2 occ:1.00 NE2 A:HIS94 2.0 6.8 1.0 ND1 A:HIS119 2.0 5.7 1.0 NE2 A:HIS96 2.1 5.6 1.0 CE1 A:HIS119 2.9 5.7 1.0 CD2 A:HIS94 3.0 6.6 1.0 CE1 A:HIS94 3.0 6.3 1.0 CE1 A:HIS96 3.0 6.4 1.0 CD2 A:HIS96 3.1 6.1 1.0 HE1 A:HIS119 3.1 6.9 1.0 CG A:HIS119 3.1 5.2 1.0 HD2 A:HIS94 3.2 7.9 1.0 HB2 A:HIS119 3.2 7.0 1.0 HE1 A:HIS96 3.2 7.7 1.0 HD2 A:HIS96 3.2 7.3 1.0 HE1 A:HIS94 3.2 7.5 1.0 HG1 A:THR199 3.5 8.2 1.0 CB A:HIS119 3.6 5.8 1.0 HB3 A:HIS119 3.7 7.0 1.0 O A:HOH430 3.7 15.2 1.0 OG1 A:THR199 3.8 6.9 1.0 OE1 A:GLU106 4.1 6.3 1.0 NE2 A:HIS119 4.1 5.9 1.0 ND1 A:HIS94 4.1 6.6 1.0 CG A:HIS94 4.1 6.2 1.0 ND1 A:HIS96 4.2 7.1 1.0 CG A:HIS96 4.2 5.9 1.0 CD2 A:HIS119 4.2 5.7 1.0 HH2 A:TRP209 4.3 8.2 1.0 O A:HOH567 4.3 22.1 1.0 HG23 A:THR200 4.8 11.1 1.0 H A:THR199 4.8 7.8 1.0 HE2 A:HIS119 4.9 7.1 1.0 HD1 A:HIS94 4.9 7.9 1.0 HD1 A:HIS96 4.9 8.5 1.0 HG23 A:THR199 4.9 9.7 1.0 CD A:GLU106 5.0 6.4 1.0

S.Glockner, A.Heine, G.Klebe. A Proof-of-Concept Fragment Screening of A Hit-Validated 96-Compounds Library Against Human Carbonic Anhydrase II. Biomolecules V. 10 2020.
ISSN: ESSN 2218-273X
PubMed: 32235320
DOI: 10.3390/BIOM10040518