Zinc in PDB 2nn1: 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: 2nn1 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)	28.63 / 1.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.421, 71.818, 121.965, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 22.2

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 2nn1). 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: 2nn1:
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:15.8 occ:1.00 NE2 A:HIS94 2.1 14.4 1.0 ND1 A:HIS119 2.1 12.2 1.0 NE2 A:HIS96 2.2 14.8 1.0 N3 A:M28311 2.2 23.2 1.0 O1 A:M28311 2.9 25.0 1.0 CD2 A:HIS96 2.9 13.3 1.0 CE1 A:HIS119 3.0 11.9 1.0 CD2 A:HIS94 3.0 11.8 1.0 S A:M28311 3.1 22.3 1.0 CE1 A:HIS94 3.1 14.5 1.0 CG A:HIS119 3.2 11.0 1.0 CE1 A:HIS96 3.3 13.5 1.0 CB A:HIS119 3.6 11.1 1.0 OG1 A:THR199 3.8 15.9 1.0 C1 A:M28311 4.0 28.2 1.0 OE1 A:GLU106 4.1 16.6 1.0 NE2 A:HIS119 4.1 12.4 1.0 CG A:HIS96 4.2 13.1 1.0 ND1 A:HIS94 4.2 13.5 1.0 CG A:HIS94 4.2 13.4 1.0 CD2 A:HIS119 4.3 11.9 1.0 O2 A:M28311 4.3 25.5 1.0 ND1 A:HIS96 4.3 14.0 1.0 O A:HOH411 4.5 18.9 1.0 C6 A:M28311 4.5 29.3 1.0 O A:HOH401 4.7 13.7 1.0 C2 A:M28311 4.8 28.6 1.0 CH2 A:TRP209 5.0 12.4 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:16.6 occ:1.00 ND1 B:HIS119 2.1 12.8 1.0 NE2 B:HIS94 2.1 12.4 1.0 N3 B:M28312 2.1 19.5 1.0 NE2 B:HIS96 2.2 13.8 1.0 CD2 B:HIS96 2.9 13.3 1.0 O1 B:M28312 2.9 19.9 1.0 CE1 B:HIS119 3.0 13.1 1.0 CD2 B:HIS94 3.0 13.1 1.0 S B:M28312 3.1 17.8 1.0 CE1 B:HIS94 3.2 14.8 1.0 CG B:HIS119 3.2 12.1 1.0 CE1 B:HIS96 3.3 13.5 1.0 CB B:HIS119 3.6 11.3 1.0 OG1 B:THR199 3.9 13.3 1.0 C1 B:M28312 4.1 22.3 1.0 OE1 B:GLU106 4.1 16.1 1.0 CG B:HIS96 4.1 13.2 1.0 NE2 B:HIS119 4.1 12.4 1.0 CG B:HIS94 4.2 13.6 1.0 ND1 B:HIS94 4.2 14.3 1.0 O2 B:M28312 4.3 18.4 1.0 CD2 B:HIS119 4.3 12.8 1.0 ND1 B:HIS96 4.3 12.8 1.0 O B:HOH408 4.4 17.0 1.0 O B:HOH402 4.6 12.1 1.0 C6 B:M28312 4.7 24.8 1.0 C2 B:M28312 4.8 25.2 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