Zinc in PDB 6u4q: Carbonic Anhydrase 2 in Complex with SB4197

All present enzymatic activity of Carbonic Anhydrase 2 in Complex with SB4197:
4.2.1.1;

The structure of Carbonic Anhydrase 2 in Complex with SB4197, PDB code: 6u4q was solved by A.B.Murray, C.L.Lomelino, R.Mckenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.09 / 1.31
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.342, 41.226, 72.096, 90.00, 104.25, 90.00
R / Rfree (%)	15.1 / 16.7

The binding sites of Zinc atom in the Carbonic Anhydrase 2 in Complex with SB4197 (pdb code 6u4q). 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 2 in Complex with SB4197, PDB code: 6u4q:

Zinc binding site 1 out of 1 in the Carbonic Anhydrase 2 in Complex with SB4197


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Carbonic Anhydrase 2 in Complex with SB4197 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:8.6 occ:1.00 NE2 A:HIS96 2.0 9.3 1.0 NE2 A:HIS94 2.0 7.8 1.0 ND1 A:HIS119 2.1 8.6 1.0 N10 A:PX7302 2.1 20.0 1.0 CE1 A:HIS119 2.9 8.1 1.0 C09 A:PX7302 3.0 20.0 1.0 CD2 A:HIS96 3.0 7.8 1.0 O13 A:PX7302 3.0 20.0 1.0 CE1 A:HIS96 3.0 8.8 1.0 HE1 A:HIS119 3.0 9.7 1.0 CE1 A:HIS94 3.0 8.8 1.0 CD2 A:HIS94 3.0 9.3 1.0 CG A:HIS119 3.2 8.4 1.0 HD2 A:HIS96 3.2 9.3 1.0 HD2 A:HIS94 3.2 11.2 1.0 HE1 A:HIS96 3.2 10.6 1.0 HE1 A:HIS94 3.2 10.6 1.0 HB2 A:HIS119 3.2 9.8 1.0 S07 A:PX7302 3.3 20.0 1.0 O12 A:PX7302 3.3 20.0 1.0 HG1 A:THR199 3.4 10.3 1.0 CB A:HIS119 3.6 8.2 1.0 OG1 A:THR199 3.8 8.6 1.0 HB3 A:HIS119 3.8 9.8 1.0 OE1 A:GLU106 4.0 8.8 1.0 H061 A:PX7302 4.0 20.0 1.0 NE2 A:HIS119 4.1 8.6 1.0 ND1 A:HIS96 4.1 8.7 1.0 ND1 A:HIS94 4.1 9.0 1.0 CG A:HIS96 4.1 7.6 1.0 CG A:HIS94 4.2 9.1 1.0 CD2 A:HIS119 4.2 7.8 1.0 O11 A:PX7302 4.2 20.0 1.0 HH2 A:TRP209 4.3 10.5 1.0 C06 A:PX7302 4.4 20.0 1.0 N08 A:PX7302 4.4 20.0 1.0 O A:HOH543 4.4 15.8 1.0 H051 A:PX7302 4.7 20.0 1.0 C05 A:PX7302 4.8 20.0 1.0 HE2 A:HIS119 4.8 10.3 1.0 H081 A:PX7302 4.9 20.0 1.0 HD1 A:HIS94 4.9 10.8 1.0 HD1 A:HIS96 4.9 10.4 1.0 CD A:GLU106 4.9 10.2 1.0

S.Bua, C.Lomelino, A.B.Murray, S.M.Osman, Z.A.Alothman, M.Bozdag, H.A.Abdel-Aziz, W.M.Eldehna, R.Mckenna, A.Nocentini, C.T.Supuran. "A Sweet Combination": Developing Saccharin and Acesulfame K Structures For Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII. J.Med.Chem. V. 63 321 2020.
ISSN: ISSN 0022-2623
PubMed: 31794211
DOI: 10.1021/ACS.JMEDCHEM.9B01669