Zinc in PDB 2nmx: Structure of Inhibitor Binding to Carbonic Anhydrase I

All present enzymatic activity of Structure of Inhibitor Binding to Carbonic Anhydrase I:
4.2.1.1;

The structure of Structure of Inhibitor Binding to Carbonic Anhydrase I, PDB code: 2nmx was solved by D.W.Christianson, K.M.Jude, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.45 / 1.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.300, 72.140, 122.110, 90.00, 90.00, 90.00
R / Rfree (%)	21.6 / 24.8

The structure of Structure of Inhibitor Binding to Carbonic Anhydrase I also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Zinc atom in the Structure of Inhibitor Binding to Carbonic Anhydrase I (pdb code 2nmx). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Structure of Inhibitor Binding to Carbonic Anhydrase I, PDB code: 2nmx:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Structure of Inhibitor Binding to Carbonic Anhydrase I


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure of Inhibitor Binding to Carbonic Anhydrase I within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:13.7 occ:1.00 NE2 A:HIS94 2.0 12.6 1.0 ND1 A:HIS119 2.1 12.8 1.0 NE2 A:HIS96 2.1 13.2 1.0 N1 A:M25311 2.2 17.8 1.0 CD2 A:HIS96 2.8 13.7 1.0 CE1 A:HIS119 2.9 12.7 1.0 CD2 A:HIS94 3.0 12.9 1.0 O1 A:M25311 3.0 17.8 1.0 CE1 A:HIS94 3.1 12.4 1.0 CG A:HIS119 3.2 12.7 1.0 S A:M25311 3.2 18.0 1.0 CE1 A:HIS96 3.3 13.5 1.0 CB A:HIS119 3.6 12.9 1.0 OG1 A:THR199 3.9 16.1 1.0 OE1 A:GLU106 4.1 15.3 1.0 CG A:HIS96 4.1 13.9 1.0 NE2 A:HIS119 4.1 12.6 1.0 CG A:HIS94 4.1 12.8 1.0 C1 A:M25311 4.1 18.3 1.0 ND1 A:HIS94 4.1 12.7 1.0 CD2 A:HIS119 4.2 12.7 1.0 ND1 A:HIS96 4.3 13.9 1.0 O2 A:M25311 4.4 18.0 1.0 O A:HOH409 4.4 17.9 1.0 O A:HOH402 4.6 14.4 1.0 C6 A:M25311 4.8 18.3 1.0 C2 A:M25311 4.8 18.3 1.0

Zinc binding site 2 out of 2 in the Structure of Inhibitor Binding to Carbonic Anhydrase I


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Structure of Inhibitor Binding to Carbonic Anhydrase I within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn302 b:11.5 occ:1.00 NE2 B:HIS94 2.0 12.2 1.0 ND1 B:HIS119 2.1 11.7 1.0 NE2 B:HIS96 2.1 12.9 1.0 N1 B:M25312 2.2 16.5 1.0 CD2 B:HIS96 2.9 13.1 1.0 O1 B:M25312 2.9 16.4 1.0 CE1 B:HIS119 3.0 11.6 1.0 CD2 B:HIS94 3.0 12.3 1.0 CE1 B:HIS94 3.0 11.8 1.0 S B:M25312 3.1 16.6 1.0 CG B:HIS119 3.2 11.6 1.0 CE1 B:HIS96 3.3 13.2 1.0 CB B:HIS119 3.6 11.8 1.0 OG1 B:THR199 3.9 14.4 1.0 OE1 B:GLU106 4.1 14.7 1.0 CG B:HIS96 4.1 13.4 1.0 NE2 B:HIS119 4.1 11.3 1.0 ND1 B:HIS94 4.1 11.9 1.0 CG B:HIS94 4.1 12.2 1.0 C1 B:M25312 4.2 17.0 1.0 CD2 B:HIS119 4.2 11.6 1.0 ND1 B:HIS96 4.3 13.3 1.0 O2 B:M25312 4.3 16.4 1.0 O B:HOH415 4.4 14.0 1.0 O B:HOH412 4.6 14.7 1.0 C6 B:M25312 4.8 17.1 1.0 C2 B:M25312 4.9 16.8 1.0

D.K.Srivastava, K.M.Jude, A.L.Banerjee, M.Haldar, S.Manokaran, J.Kooren, S.Mallik, D.W.Christianson. Structural Analysis of Charge Discrimination in the Binding of Inhibitors to Human Carbonic Anhydrases I and II J.Am.Chem.Soc. V. 129 5528 2007.
ISSN: ISSN 0002-7863
PubMed: 17407288
DOI: 10.1021/JA068359W