Zinc in PDB 3f7u: Crystal Structure of Soluble Domain of CA4 in Complex with Small Molecule.

All present enzymatic activity of Crystal Structure of Soluble Domain of CA4 in Complex with Small Molecule.:
4.2.1.1;

The structure of Crystal Structure of Soluble Domain of CA4 in Complex with Small Molecule., PDB code: 3f7u was solved by T.A.Pauly, R.A.A.Ferre, S.E.Greasley, R.Paz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.45 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	64.886, 123.830, 152.723, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 26.4

The binding sites of Zinc atom in the Crystal Structure of Soluble Domain of CA4 in Complex with Small Molecule. (pdb code 3f7u). 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 Soluble Domain of CA4 in Complex with Small Molecule., PDB code: 3f7u:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Crystal Structure of Soluble Domain of CA4 in Complex with Small Molecule.


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 Soluble Domain of CA4 in Complex with Small Molecule. within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn260 b:16.4 occ:1.00 NE2 A:HIS94 1.9 12.8 1.0 ND1 A:HIS119 1.9 13.3 1.0 N9 A:AG4265 2.0 27.7 1.0 NE2 A:HIS96 2.0 14.1 1.0 CE1 A:HIS119 2.7 17.8 1.0 CE1 A:HIS94 2.9 17.4 1.0 S8 A:AG4265 3.0 27.9 1.0 CD2 A:HIS94 3.0 18.4 1.0 CD2 A:HIS96 3.0 11.0 1.0 O12 A:AG4265 3.0 21.8 1.0 CE1 A:HIS96 3.1 13.1 1.0 CG A:HIS119 3.1 16.0 1.0 CB A:HIS119 3.6 14.7 1.0 OG1 A:THR199 3.9 10.9 1.0 C2 A:AG4265 3.9 29.2 1.0 NE2 A:HIS119 3.9 13.6 1.0 ND1 A:HIS94 4.0 15.8 1.0 OE1 A:GLU106 4.1 13.4 1.0 CG A:HIS94 4.1 15.0 1.0 C7 A:AG4265 4.1 23.3 1.0 CD2 A:HIS119 4.1 14.4 1.0 CG A:HIS96 4.1 11.8 1.0 ND1 A:HIS96 4.2 15.1 1.0 O11 A:AG4265 4.2 27.5 1.0 C20 A:AG4265 4.7 41.3 1.0 CD A:GLU106 4.9 14.1 1.0

Zinc binding site 2 out of 4 in the Crystal Structure of Soluble Domain of CA4 in Complex with Small Molecule.


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 Soluble Domain of CA4 in Complex with Small Molecule. within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn261 b:15.7 occ:1.00 NE2 B:HIS94 1.9 13.8 1.0 ND1 B:HIS119 2.0 10.7 1.0 N9 B:AG4266 2.0 25.2 1.0 NE2 B:HIS96 2.1 15.5 1.0 CE1 B:HIS119 2.9 9.7 1.0 CE1 B:HIS94 2.9 12.7 1.0 CD2 B:HIS94 2.9 13.0 1.0 O12 B:AG4266 3.0 24.0 1.0 S8 B:AG4266 3.0 27.0 1.0 CD2 B:HIS96 3.0 12.2 1.0 CG B:HIS119 3.0 12.9 1.0 CE1 B:HIS96 3.1 19.0 1.0 CB B:HIS119 3.5 11.5 1.0 OG1 B:THR199 3.9 14.0 1.0 C2 B:AG4266 4.0 28.0 1.0 ND1 B:HIS94 4.0 13.5 1.0 NE2 B:HIS119 4.0 12.9 1.0 CG B:HIS94 4.0 14.9 1.0 OE1 B:GLU106 4.1 16.6 1.0 C7 B:AG4266 4.1 28.6 1.0 CD2 B:HIS119 4.1 8.2 1.0 ND1 B:HIS96 4.2 14.6 1.0 CG B:HIS96 4.2 11.1 1.0 O11 B:AG4266 4.2 26.2 1.0 CA B:HIS119 5.0 12.8 1.0 CD B:GLU106 5.0 13.8 1.0

Zinc binding site 3 out of 4 in the Crystal Structure of Soluble Domain of CA4 in Complex with Small Molecule.


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 Soluble Domain of CA4 in Complex with Small Molecule. within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn262 b:16.8 occ:1.00 N9 C:AG4267 1.8 20.4 1.0 NE2 C:HIS94 2.0 14.8 1.0 ND1 C:HIS119 2.0 10.5 1.0 NE2 C:HIS96 2.0 15.9 1.0 CE1 C:HIS119 2.9 13.2 1.0 S8 C:AG4267 2.9 29.2 1.0 CD2 C:HIS94 2.9 14.8 1.0 CE1 C:HIS94 3.0 18.8 1.0 CE1 C:HIS96 3.0 10.4 1.0 CD2 C:HIS96 3.1 14.3 1.0 O12 C:AG4267 3.1 26.9 1.0 CG C:HIS119 3.2 12.8 1.0 CB C:HIS119 3.6 13.1 1.0 C2 C:AG4267 3.8 26.1 1.0 OG1 C:THR199 3.9 18.2 1.0 OE1 C:GLU106 4.1 16.7 1.0 NE2 C:HIS119 4.1 13.4 1.0 ND1 C:HIS94 4.1 18.4 1.0 CG C:HIS94 4.1 16.0 1.0 C7 C:AG4267 4.1 23.9 1.0 ND1 C:HIS96 4.1 10.2 1.0 CG C:HIS96 4.2 11.8 1.0 O11 C:AG4267 4.2 21.7 1.0 CD2 C:HIS119 4.2 11.1 1.0 CD C:GLU106 5.0 15.7 1.0

Zinc binding site 4 out of 4 in the Crystal Structure of Soluble Domain of CA4 in Complex with Small Molecule.


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 Soluble Domain of CA4 in Complex with Small Molecule. within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn263 b:16.9 occ:1.00 ND1 D:HIS119 1.9 7.5 1.0 N9 D:AG4268 1.9 21.4 1.0 NE2 D:HIS94 2.1 15.6 1.0 NE2 D:HIS96 2.1 13.3 1.0 CE1 D:HIS119 2.7 12.7 1.0 O12 D:AG4268 2.9 21.8 1.0 CE1 D:HIS94 2.9 15.4 1.0 S8 D:AG4268 3.0 28.5 1.0 CG D:HIS119 3.0 14.1 1.0 CE1 D:HIS96 3.1 15.4 1.0 CD2 D:HIS94 3.1 18.0 1.0 CD2 D:HIS96 3.1 13.9 1.0 CB D:HIS119 3.5 12.8 1.0 OE1 D:GLU106 3.8 13.6 1.0 OG1 D:THR199 3.9 16.6 1.0 NE2 D:HIS119 3.9 13.0 1.0 C2 D:AG4268 3.9 29.6 1.0 CD2 D:HIS119 4.1 7.5 1.0 ND1 D:HIS94 4.1 17.0 1.0 CG D:HIS94 4.2 19.1 1.0 C7 D:AG4268 4.2 27.2 1.0 O11 D:AG4268 4.2 23.0 1.0 ND1 D:HIS96 4.2 12.2 1.0 CG D:HIS96 4.2 12.9 1.0 CD D:GLU106 4.8 11.4 1.0

W.Vernier, W.Chong, D.Rewolinski, S.Greasley, T.Pauly, M.Shaw, D.Dinh, R.A.Ferre, S.Nukui, M.Ornelas, E.Reyner. Thioether Benzenesulfonamide Inhibitors of Carbonic Anhydrases II and IV: Structure-Based Drug Design, Synthesis, and Biological Evaluation. Bioorg.Med.Chem. V. 18 3307 2010.
ISSN: ISSN 0968-0896
PubMed: 20363633
DOI: 10.1016/J.BMC.2010.03.014