Zinc in PDB 2wej: Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors

All present enzymatic activity of Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors:
4.2.1.1;

The structure of Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors, PDB code: 2wej was solved by A.D.Scott, C.Phillips, A.Alex, A.Bent, R.O'brien, L.Damian, L.H.Jones, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	16.43 / 1.45
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.432, 41.223, 72.038, 90.00, 104.26, 90.00
R / Rfree (%)	18.9 / 22

The binding sites of Zinc atom in the Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors (pdb code 2wej). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors, PDB code: 2wej:

Zinc binding site 1 out of 1 in the Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1262 b:5.6 occ:1.00 NP0 A:FB21263 2.0 6.6 1.0 NE2 A:HIS96 2.1 4.2 1.0 NE2 A:HIS94 2.1 4.0 1.0 ND1 A:HIS119 2.1 7.0 1.0 CE1 A:HIS119 3.0 4.9 1.0 CD2 A:HIS94 3.0 4.2 1.0 CD2 A:HIS96 3.1 6.4 1.0 CE1 A:HIS96 3.1 6.8 1.0 S07 A:FB21263 3.1 6.2 1.0 O09 A:FB21263 3.1 6.6 1.0 CE1 A:HIS94 3.1 5.6 1.0 CG A:HIS119 3.2 5.7 1.0 CB A:HIS119 3.6 4.3 1.0 OG1 A:THR199 3.9 5.8 1.0 OE1 A:GLU106 4.0 10.1 1.0 C04 A:FB21263 4.1 6.8 1.0 NE2 A:HIS119 4.1 4.7 1.0 O08 A:FB21263 4.1 7.6 1.0 CG A:HIS94 4.2 4.8 1.0 ND1 A:HIS96 4.2 5.5 1.0 ND1 A:HIS94 4.2 5.0 1.0 CG A:HIS96 4.2 6.1 1.0 CD2 A:HIS119 4.3 6.2 1.0 C1 A:GOL1264 4.4 10.9 1.0 C05 A:FB21263 4.8 8.4 1.0 C03 A:FB21263 5.0 8.8 1.0 CD A:GLU106 5.0 10.4 1.0

A.D.Scott, C.Phillips, A.Alex, M.Flocco, A.Bent, A.Randall, R.O'brien, L.Damian, L.H.Jones. Thermodynamic Optimisation in Drug Discovery: A Case Study Using Carbonic Anhydrase Inhibitors. Chemmedchem V. 4 1985 2009.
ISSN: ISSN 1860-7179
PubMed: 19882701
DOI: 10.1002/CMDC.200900386