Zinc in PDB 5sz5: Carbonic Anhydrase IX-Mimic in Complex with 4-(2-Methylphenyl)- Benzenesulfonamide

All present enzymatic activity of Carbonic Anhydrase IX-Mimic in Complex with 4-(2-Methylphenyl)- Benzenesulfonamide:
4.2.1.1;

The structure of Carbonic Anhydrase IX-Mimic in Complex with 4-(2-Methylphenyl)- Benzenesulfonamide, PDB code: 5sz5 was solved by A.Bhatt, B.P.Mahon, B.Cornelio, R.Mckenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.96 / 1.27
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.084, 41.210, 72.411, 90.00, 103.81, 90.00
R / Rfree (%)	14.8 / 16.4

The binding sites of Zinc atom in the Carbonic Anhydrase IX-Mimic in Complex with 4-(2-Methylphenyl)- Benzenesulfonamide (pdb code 5sz5). 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 Carbonic Anhydrase IX-Mimic in Complex with 4-(2-Methylphenyl)- Benzenesulfonamide, PDB code: 5sz5:

Zinc binding site 1 out of 1 in the Carbonic Anhydrase IX-Mimic in Complex with 4-(2-Methylphenyl)- Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Carbonic Anhydrase IX-Mimic in Complex with 4-(2-Methylphenyl)- Benzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:5.7 occ:1.00 H11 A:72E303 1.2 7.5 1.0 NAP A:72E303 2.0 6.2 1.0 NE2 A:HIS94 2.0 6.4 1.0 ND1 A:HIS119 2.1 5.9 1.0 NE2 A:HIS96 2.1 6.6 1.0 H10 A:72E303 2.2 7.5 1.0 CE1 A:HIS119 2.9 5.0 1.0 CD2 A:HIS94 3.0 6.7 1.0 CE1 A:HIS94 3.0 6.7 1.0 SAM A:72E303 3.0 7.3 1.0 OAO A:72E303 3.0 7.5 1.0 CD2 A:HIS96 3.0 5.8 1.0 HE1 A:HIS119 3.1 5.9 1.0 CE1 A:HIS96 3.1 6.1 1.0 CG A:HIS119 3.1 5.2 1.0 HD2 A:HIS96 3.2 6.9 1.0 HD2 A:HIS94 3.2 8.0 1.0 HB2 A:HIS119 3.2 7.2 1.0 HE1 A:HIS94 3.2 8.0 1.0 HE1 A:HIS96 3.3 7.3 1.0 HG1 A:THR199 3.5 7.2 1.0 CB A:HIS119 3.6 6.0 1.0 HB3 A:HIS119 3.7 7.2 1.0 O A:HOH550 3.8 11.0 1.0 OG1 A:THR199 3.9 6.0 1.0 OE1 A:GLU106 4.0 5.8 1.0 NE2 A:HIS119 4.1 6.0 1.0 OAN A:72E303 4.1 6.8 1.0 ND1 A:HIS94 4.1 6.8 1.0 CG A:HIS94 4.2 6.6 1.0 ND1 A:HIS96 4.2 6.1 1.0 CG A:HIS96 4.2 4.9 1.0 CD2 A:HIS119 4.2 5.7 1.0 CAJ A:72E303 4.3 9.3 1.0 HH2 A:TRP209 4.3 7.2 1.0 O A:HOH473 4.8 16.1 1.0 HE2 A:HIS119 4.9 7.2 1.0 H12 A:72E303 4.9 11.6 1.0 HD1 A:HIS94 4.9 8.2 1.0 CD A:GLU106 4.9 5.2 1.0 HG11 A:VAL143 4.9 8.3 1.0 H9 A:72E303 4.9 8.9 1.0 HG23 A:THR200 4.9 11.5 1.0 HD1 A:HIS96 5.0 7.4 1.0 CAK A:72E303 5.0 9.7 1.0

A.Bhatt, B.P.Mahon, V.W.Cruzeiro, B.Cornelio, M.Laronze-Cochard, M.Ceruso, J.Sapi, G.A.Rance, A.N.Khlobystov, A.Fontana, A.Roitberg, C.T.Supuran, R.Mckenna. Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors Towards Carbonic Anhydrase Isoform Specificity. Chembiochem V. 18 213 2017.
ISSN: ESSN 1439-7633
PubMed: 27860128
DOI: 10.1002/CBIC.201600513