Zinc in PDB 3ml2: Human Carbonic Anhydsase II in Complex with An Aryl Sulfonamide Inhibitor

All present enzymatic activity of Human Carbonic Anhydsase II in Complex with An Aryl Sulfonamide Inhibitor:
4.2.1.1;

The structure of Human Carbonic Anhydsase II in Complex with An Aryl Sulfonamide Inhibitor, PDB code: 3ml2 was solved by B.S.Avvaru, J.Wagner, A.H.Robbins, R.Mckenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.14 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.140, 41.200, 71.580, 90.00, 104.13, 90.00
R / Rfree (%)	18.7 / 22.2

The binding sites of Zinc atom in the Human Carbonic Anhydsase II in Complex with An Aryl Sulfonamide Inhibitor (pdb code 3ml2). 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 Human Carbonic Anhydsase II in Complex with An Aryl Sulfonamide Inhibitor, PDB code: 3ml2:

Zinc binding site 1 out of 1 in the Human Carbonic Anhydsase II in Complex with An Aryl Sulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human Carbonic Anhydsase II in Complex with An Aryl Sulfonamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn262 b:20.1 occ:1.00 HN1A A:SU0263 1.9 21.6 1.0 NE2 A:HIS94 1.9 15.5 1.0 ND1 A:HIS119 2.1 17.1 1.0 NE2 A:HIS96 2.1 14.0 1.0 N1 A:SU0263 2.2 18.0 1.0 CE1 A:HIS94 2.9 16.8 1.0 CD2 A:HIS94 2.9 20.4 1.0 O1 A:SU0263 3.0 21.1 1.0 CD2 A:HIS96 3.0 19.6 1.0 CE1 A:HIS119 3.0 17.2 1.0 S1 A:SU0263 3.1 20.4 1.0 HD2 A:HIS96 3.1 23.5 1.0 HE1 A:HIS94 3.1 20.1 1.0 HE1 A:HIS119 3.1 20.6 1.0 HD2 A:HIS94 3.1 24.5 1.0 CG A:HIS119 3.2 18.6 1.0 CE1 A:HIS96 3.2 21.8 1.0 HB2 A:HIS119 3.2 21.2 1.0 HE1 A:HIS96 3.4 26.2 1.0 CB A:HIS119 3.6 17.7 1.0 HG1 A:THR199 3.6 21.3 1.0 HB3 A:HIS119 3.7 21.2 1.0 H32 A:GOL264 3.7 31.9 1.0 OG1 A:THR199 3.9 17.8 1.0 OE1 A:GLU106 4.0 16.4 1.0 ND1 A:HIS94 4.0 17.7 1.0 CG A:HIS94 4.1 21.4 1.0 HH2 A:TRP209 4.1 19.0 1.0 NE2 A:HIS119 4.1 20.7 1.0 H31 A:GOL264 4.2 31.9 1.0 O2 A:SU0263 4.2 18.0 1.0 CG A:HIS96 4.2 13.5 1.0 C1 A:SU0263 4.2 22.6 1.0 CD2 A:HIS119 4.2 14.8 1.0 ND1 A:HIS96 4.2 11.3 1.0 C3 A:GOL264 4.4 26.6 1.0 H2 A:GOL264 4.5 16.1 1.0 H2 A:SU0263 4.7 29.5 1.0 HD1 A:HIS94 4.8 21.2 1.0 C2 A:SU0263 4.8 24.6 1.0 HG23 A:THR200 4.9 18.7 1.0 HG11 A:VAL143 4.9 19.4 1.0 HE2 A:HIS119 4.9 24.8 1.0 CD A:GLU106 4.9 20.4 1.0 H6 A:SU0263 5.0 24.7 1.0 C6 A:SU0263 5.0 20.6 1.0

J.Wagner, B.S.Avvaru, A.H.Robbins, A.Scozzafava, C.T.Supuran, R.Mckenna. Coumarinyl-Substituted Sulfonamides Strongly Inhibit Several Human Carbonic Anhydrase Isoforms: Solution and Crystallographic Investigations. Bioorg.Med.Chem. V. 18 4873 2010.
ISSN: ISSN 0968-0896
PubMed: 20598552
DOI: 10.1016/J.BMC.2010.06.028