Zinc in PDB 3iai: Crystal Structure of the Catalytic Domain of the Tumor-Associated Human Carbonic Anhydrase IX

All present enzymatic activity of Crystal Structure of the Catalytic Domain of the Tumor-Associated Human Carbonic Anhydrase IX:
4.2.1.1;

The structure of Crystal Structure of the Catalytic Domain of the Tumor-Associated Human Carbonic Anhydrase IX, PDB code: 3iai was solved by V.Alterio, A.Di Fiore, G.De Simone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.20
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	144.180, 144.180, 208.890, 90.00, 90.00, 120.00
R / Rfree (%)	15.7 / 18.1

The binding sites of Zinc atom in the Crystal Structure of the Catalytic Domain of the Tumor-Associated Human Carbonic Anhydrase IX (pdb code 3iai). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Crystal Structure of the Catalytic Domain of the Tumor-Associated Human Carbonic Anhydrase IX, PDB code: 3iai:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Crystal Structure of the Catalytic Domain of the Tumor-Associated Human Carbonic Anhydrase IX


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of the Catalytic Domain of the Tumor-Associated Human Carbonic Anhydrase IX within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn262 b:11.5 occ:1.00 NE2 A:HIS94 2.0 9.8 1.0 NE2 A:HIS96 2.0 13.3 1.0 N1 A:AZM263 2.1 22.4 1.0 ND1 A:HIS119 2.1 9.3 1.0 CD2 A:HIS94 2.8 10.1 1.0 O2 A:AZM263 2.9 23.9 1.0 CE1 A:HIS119 2.9 10.5 1.0 CD2 A:HIS96 3.0 10.8 1.0 S1 A:AZM263 3.0 26.9 1.0 CE1 A:HIS94 3.1 10.4 1.0 CE1 A:HIS96 3.1 12.7 1.0 CG A:HIS119 3.2 10.1 1.0 CB A:HIS119 3.6 10.4 1.0 OE2 A:GLU106 3.7 18.5 1.0 OG1 A:THR199 4.0 14.4 1.0 O1 A:AZM263 4.0 26.6 1.0 CG A:HIS94 4.0 8.4 1.0 ND1 A:HIS94 4.1 10.0 1.0 NE2 A:HIS119 4.1 11.4 1.0 CG A:HIS96 4.1 11.4 1.0 ND1 A:HIS96 4.2 12.4 1.0 CD2 A:HIS119 4.3 7.9 1.0 C1 A:AZM263 4.3 31.6 1.0 C3 A:GOL300 4.4 46.3 1.0 CD A:GLU106 4.8 18.4 1.0 C2 A:GOL300 4.8 46.4 1.0 CH2 A:TRP209 4.9 10.8 1.0 N3 A:AZM263 5.0 32.3 1.0

Zinc binding site 2 out of 4 in the Crystal Structure of the Catalytic Domain of the Tumor-Associated Human Carbonic Anhydrase IX


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of the Catalytic Domain of the Tumor-Associated Human Carbonic Anhydrase IX within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn262 b:13.6 occ:1.00 NE2 B:HIS94 2.0 12.8 1.0 NE2 B:HIS96 2.0 13.3 1.0 ND1 B:HIS119 2.1 9.1 1.0 N1 B:AZM263 2.1 24.1 1.0 CD2 B:HIS94 2.8 12.2 1.0 O2 B:AZM263 2.9 26.2 1.0 CD2 B:HIS96 3.0 13.2 1.0 CE1 B:HIS119 3.0 10.1 1.0 S1 B:AZM263 3.1 27.8 1.0 CE1 B:HIS96 3.1 15.2 1.0 CE1 B:HIS94 3.1 13.2 1.0 CG B:HIS119 3.2 10.0 1.0 CB B:HIS119 3.6 11.2 1.0 OE2 B:GLU106 3.7 18.0 1.0 OG1 B:THR199 4.0 14.5 1.0 CG B:HIS94 4.0 12.1 1.0 O1 B:AZM263 4.1 28.0 1.0 NE2 B:HIS119 4.1 9.8 1.0 ND1 B:HIS94 4.1 11.9 1.0 CG B:HIS96 4.1 14.8 1.0 ND1 B:HIS96 4.2 14.8 1.0 CD2 B:HIS119 4.2 8.2 1.0 C1 B:AZM263 4.3 33.2 1.0 O3 B:GOL300 4.6 51.2 1.0 CD B:GLU106 4.8 19.9 1.0 C3 B:GOL300 4.9 51.5 1.0 CH2 B:TRP209 4.9 12.8 1.0

Zinc binding site 3 out of 4 in the Crystal Structure of the Catalytic Domain of the Tumor-Associated Human Carbonic Anhydrase IX


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of the Catalytic Domain of the Tumor-Associated Human Carbonic Anhydrase IX within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn262 b:14.2 occ:1.00 NE2 C:HIS94 2.0 14.6 1.0 N1 C:AZM263 2.0 29.8 1.0 ND1 C:HIS119 2.1 10.7 1.0 NE2 C:HIS96 2.1 16.7 1.0 CD2 C:HIS94 2.9 14.8 1.0 O2 C:AZM263 2.9 30.2 1.0 CE1 C:HIS119 2.9 12.4 1.0 CD2 C:HIS96 3.0 15.4 1.0 S1 C:AZM263 3.0 31.3 1.0 CE1 C:HIS94 3.1 13.7 1.0 CG C:HIS119 3.2 12.0 1.0 CE1 C:HIS96 3.2 15.0 1.0 CB C:HIS119 3.6 12.5 1.0 OE2 C:GLU106 3.7 21.0 1.0 OG1 C:THR199 3.9 18.8 1.0 O1 C:AZM263 4.0 30.4 1.0 CG C:HIS94 4.1 13.8 1.0 NE2 C:HIS119 4.1 11.4 1.0 ND1 C:HIS94 4.2 13.5 1.0 CG C:HIS96 4.2 16.0 1.0 CD2 C:HIS119 4.2 9.5 1.0 ND1 C:HIS96 4.2 15.3 1.0 O3 C:GOL300 4.3 48.8 1.0 C1 C:AZM263 4.3 36.2 1.0 C3 C:GOL300 4.7 48.4 1.0 CD C:GLU106 4.8 19.5 1.0 CH2 C:TRP209 4.9 13.8 1.0 N3 C:AZM263 5.0 36.7 1.0

Zinc binding site 4 out of 4 in the Crystal Structure of the Catalytic Domain of the Tumor-Associated Human Carbonic Anhydrase IX


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Crystal Structure of the Catalytic Domain of the Tumor-Associated Human Carbonic Anhydrase IX within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn262 b:12.6 occ:1.00 N1 D:AZM263 2.0 22.7 1.0 NE2 D:HIS94 2.0 10.5 1.0 ND1 D:HIS119 2.1 8.1 1.0 NE2 D:HIS96 2.1 11.9 1.0 CD2 D:HIS94 2.9 10.9 1.0 O2 D:AZM263 2.9 23.4 1.0 CE1 D:HIS119 2.9 10.2 1.0 CD2 D:HIS96 3.0 10.7 1.0 S1 D:AZM263 3.0 26.7 1.0 CE1 D:HIS94 3.1 12.0 1.0 CE1 D:HIS96 3.2 12.2 1.0 CG D:HIS119 3.2 10.0 1.0 CB D:HIS119 3.6 8.9 1.0 OE2 D:GLU106 3.8 18.8 1.0 OG1 D:THR199 4.0 15.0 1.0 O1 D:AZM263 4.0 25.2 1.0 NE2 D:HIS119 4.1 10.9 1.0 CG D:HIS94 4.1 10.9 1.0 ND1 D:HIS94 4.1 9.8 1.0 CG D:HIS96 4.2 11.9 1.0 CD2 D:HIS119 4.2 9.0 1.0 ND1 D:HIS96 4.2 12.7 1.0 C1 D:AZM263 4.3 32.0 1.0 O3 D:GOL300 4.3 45.6 1.0 C3 D:GOL300 4.7 45.0 1.0 CD D:GLU106 4.8 18.7 1.0 CH2 D:TRP209 4.8 12.3 1.0 N3 D:AZM263 4.9 33.4 1.0

V.Alterio, M.Hilvo, A.Di Fiore, C.T.Supuran, P.Pan, S.Parkkila, A.Scaloni, J.Pastorek, S.Pastorekova, C.Pedone, A.Scozzafava, S.M.Monti, G.De Simone. Crystal Structure of the Catalytic Domain of the Tumor-Associated Human Carbonic Anhydrase IX. Proc.Natl.Acad.Sci.Usa V. 106 16233 2009.
ISSN: ISSN 0027-8424
PubMed: 19805286
DOI: 10.1073/PNAS.0908301106