Zinc in PDB 3m1k: Carbonic Anhydrase in Complex with Fragment

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

The structure of Carbonic Anhydrase in Complex with Fragment, PDB code: 3m1k was solved by J.Schulze Wischeler, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.35
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.300, 41.400, 72.400, 90.00, 104.40, 90.00
R / Rfree (%)	12.8 / 18.6

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

Mercury

(Hg)

1 atom

The binding sites of Zinc atom in the Carbonic Anhydrase in Complex with Fragment (pdb code 3m1k). 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 Carbonic Anhydrase in Complex with Fragment, PDB code: 3m1k:

Zinc binding site 1 out of 1 in the Carbonic Anhydrase 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 Carbonic Anhydrase in Complex with Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn501 b:8.4 occ:1.00 NE2 A:HIS94 2.0 6.2 1.0 NE2 A:HIS96 2.1 7.5 1.0 ND1 A:HIS119 2.1 6.4 1.0 S7 A:BEW502 2.4 20.4 1.0 O8 A:BEW502 2.5 25.7 1.0 CE1 A:HIS119 3.0 6.3 1.0 CD2 A:HIS94 3.0 6.3 1.0 CE1 A:HIS94 3.0 8.1 1.0 CE1 A:HIS96 3.1 7.6 1.0 CD2 A:HIS96 3.1 7.3 1.0 CG A:HIS119 3.2 6.2 1.0 N2 A:BEW502 3.2 20.5 1.0 C1 A:BEW502 3.3 19.5 1.0 OG1 A:THR199 3.6 8.7 1.0 CB A:HIS119 3.7 6.4 1.0 OE1 A:GLU106 4.0 8.7 1.0 NE2 A:HIS119 4.2 6.2 1.0 ND1 A:HIS94 4.2 7.5 1.0 O A:HOH1051 4.2 20.5 1.0 ND1 A:HIS96 4.2 7.6 1.0 CG A:HIS94 4.2 7.2 1.0 CG A:HIS96 4.2 5.7 1.0 CD2 A:HIS119 4.3 7.2 1.0 C3 A:BEW502 4.4 27.1 1.0 C6 A:BEW502 4.5 21.4 1.0 CB A:THR199 4.9 7.8 1.0

J.Schulze Wischeler, A.Innocenti, D.Vullo, A.Agrawal, S.M.Cohen, A.Heine, C.T.Supuran, G.Klebe. Bidentate Zinc Chelators For Alpha-Carbonic Anhydrases That Produce A Trigonal Bipyramidal Coordination Geometry. Chemmedchem V. 5 1609 2010.
ISSN: ISSN 1860-7179
PubMed: 20629007
DOI: 10.1002/CMDC.201000200