Zinc in PDB 2foy: Human Carbonic Anhydrase I Complexed with A Two-Prong Inhibitor

All present enzymatic activity of Human Carbonic Anhydrase I Complexed with A Two-Prong Inhibitor:
4.2.1.1;

The structure of Human Carbonic Anhydrase I Complexed with A Two-Prong Inhibitor, PDB code: 2foy was solved by K.M.Jude, A.L.Banerjee, M.K.Haldar, S.Manokaran, B.Roy, S.Mallik, D.K.Srivastava, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.00 / 1.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	63.219, 72.608, 121.949, 90.00, 90.00, 90.00
R / Rfree (%)	22 / 24.3

The structure of Human Carbonic Anhydrase I Complexed with A Two-Prong Inhibitor also contains other interesting chemical elements:

Copper

(Cu)

6 atoms

The binding sites of Zinc atom in the Human Carbonic Anhydrase I Complexed with A Two-Prong Inhibitor (pdb code 2foy). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Human Carbonic Anhydrase I Complexed with A Two-Prong Inhibitor, PDB code: 2foy:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Human Carbonic Anhydrase I Complexed with A Two-Prong Inhibitor


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 I Complexed with A Two-Prong Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:14.5 occ:1.00 NE2 A:HIS96 2.1 14.4 1.0 NE2 A:HIS94 2.1 13.5 1.0 ND1 A:HIS119 2.1 13.8 1.0 N1 A:B30311 2.1 20.5 1.0 CE1 A:HIS119 3.0 12.1 1.0 CD2 A:HIS96 3.0 13.7 1.0 O2 A:B30311 3.0 19.3 1.0 CD2 A:HIS94 3.0 14.1 1.0 CE1 A:HIS94 3.1 16.5 1.0 S A:B30311 3.1 18.9 1.0 CE1 A:HIS96 3.2 13.2 1.0 CG A:HIS119 3.2 11.8 1.0 CB A:HIS119 3.6 13.5 1.0 OG1 A:THR199 3.9 16.3 1.0 O1 A:B30311 4.1 20.0 1.0 OE1 A:GLU106 4.1 15.0 1.0 NE2 A:HIS119 4.1 11.3 1.0 CG A:HIS96 4.2 12.1 1.0 CG A:HIS94 4.2 12.9 1.0 ND1 A:HIS94 4.2 15.7 1.0 ND1 A:HIS96 4.2 13.2 1.0 CD2 A:HIS119 4.3 12.9 1.0 C4 A:B30311 4.4 24.3 1.0 O A:HOH487 4.7 30.8 1.0 O A:HOH421 4.8 17.4 1.0

Zinc binding site 2 out of 2 in the Human Carbonic Anhydrase I Complexed with A Two-Prong Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Human Carbonic Anhydrase I Complexed with A Two-Prong Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn302 b:13.5 occ:1.00 NE2 B:HIS94 2.1 8.8 1.0 NE2 B:HIS96 2.1 11.8 1.0 N1 B:B30312 2.1 17.5 1.0 ND1 B:HIS119 2.1 13.4 1.0 CD2 B:HIS96 3.0 10.9 1.0 CE1 B:HIS119 3.0 12.4 1.0 O2 B:B30312 3.0 20.2 1.0 CD2 B:HIS94 3.0 12.6 1.0 CE1 B:HIS94 3.1 14.3 1.0 S B:B30312 3.1 17.8 1.0 CE1 B:HIS96 3.2 13.2 1.0 CG B:HIS119 3.2 12.1 1.0 O B:HOH861 3.3 62.9 1.0 CB B:HIS119 3.6 13.2 1.0 OG1 B:THR199 4.0 15.0 1.0 OE1 B:GLU106 4.1 14.9 1.0 O1 B:B30312 4.2 17.8 1.0 NE2 B:HIS119 4.2 12.5 1.0 CG B:HIS96 4.2 11.5 1.0 ND1 B:HIS94 4.2 12.7 1.0 CG B:HIS94 4.2 11.4 1.0 ND1 B:HIS96 4.2 12.5 1.0 CD2 B:HIS119 4.3 13.4 1.0 C4 B:B30312 4.4 23.1 1.0 O B:HOH429 4.8 15.2 1.0 O B:HOH468 4.8 27.7 1.0

K.M.Jude, A.L.Banerjee, M.K.Haldar, S.Manokaran, B.Roy, S.Mallik, D.K.Srivastava, D.W.Christianson. Ultrahigh Resolution Crystal Structures of Human Carbonic Anhydrases I and II Complexed with Two-Prong Inhibitors Reveal the Molecular Basis of High Affinity. J.Am.Chem.Soc. V. 128 3011 2006.
ISSN: ISSN 0002-7863
PubMed: 16506782
DOI: 10.1021/JA057257N