Zinc in PDB 7oyp: Carbonic Anhydrase II in Complex with HIT3-T1 (MH172)

All present enzymatic activity of Carbonic Anhydrase II in Complex with HIT3-T1 (MH172):
4.2.1.1;

The structure of Carbonic Anhydrase II in Complex with HIT3-T1 (MH172), PDB code: 7oyp was solved by M.Kugler, J.Brynda, P.Rezacova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.96 / 1.05
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.325, 41.347, 72.403, 90, 104.57, 90
R / Rfree (%)	11.8 / 13.4

The binding sites of Zinc atom in the Carbonic Anhydrase II in Complex with HIT3-T1 (MH172) (pdb code 7oyp). 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 II in Complex with HIT3-T1 (MH172), PDB code: 7oyp:

Zinc binding site 1 out of 1 in the Carbonic Anhydrase II in Complex with HIT3-T1 (MH172)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Carbonic Anhydrase II in Complex with HIT3-T1 (MH172) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:7.3 occ:1.00 N4 A:3I4302 2.0 7.5 1.0 NE2 A:HIS94 2.0 7.4 1.0 NE2 A:HIS96 2.0 7.5 1.0 ND1 A:HIS119 2.0 7.4 1.0 CE1 A:HIS119 2.9 7.5 1.0 CD2 A:HIS94 3.0 7.8 1.0 CD2 A:HIS96 3.0 7.9 1.0 O6 A:3I4302 3.0 8.1 1.0 CE1 A:HIS94 3.0 8.3 1.0 S1 A:3I4302 3.0 7.9 1.0 CE1 A:HIS96 3.1 8.7 1.0 CG A:HIS119 3.1 7.1 1.0 CB A:HIS119 3.6 6.9 1.0 O A:HOH617 3.7 14.1 1.0 OG1 A:THR198 3.9 7.9 1.0 OE1 A:GLU106 4.0 7.9 1.0 O5 A:3I4302 4.1 8.0 1.0 NE2 A:HIS119 4.1 7.7 1.0 ND1 A:HIS94 4.1 8.0 1.0 CG A:HIS94 4.2 7.8 1.0 CG A:HIS96 4.2 7.7 1.0 ND1 A:HIS96 4.2 9.1 1.0 CD2 A:HIS119 4.2 7.1 1.0 C10 A:3I4302 4.2 8.8 1.0 O A:HOH602 4.8 24.6 1.0 C9 A:3I4302 4.9 9.9 1.0 CD A:GLU106 4.9 7.7 1.0 C11 A:3I4302 5.0 9.7 1.0

M.Kugler, M.Hadzima, R.Dzijak, R.Rampmaier, P.Srb, L.Vrzal, Z.Voburka, P.Majer, P.Rezacova, M.Vrabel. Identification of Specific Carbonic Anhydrase Inhibitors Via in Situ Click Chemistry, Phage-Display and Synthetic Peptide Libraries: Comparison of the Methods and Structural Study Rsc Med Chem 2023.
ISSN: ESSN 2632-8682
DOI: 10.1039/D2MD00330A