Zinc in PDB 3p4v: Human Carbonic Anhydrase II in Complex with (+)-Xylariamide A

All present enzymatic activity of Human Carbonic Anhydrase II in Complex with (+)-Xylariamide A:
4.2.1.1;

The structure of Human Carbonic Anhydrase II in Complex with (+)-Xylariamide A, PDB code: 3p4v was solved by A.Hofmann, T.Nankervis, R.Davis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.68 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.312, 41.298, 72.427, 90.00, 104.89, 90.00
R / Rfree (%)	16.2 / 20.5

The structure of Human Carbonic Anhydrase II in Complex with (+)-Xylariamide A also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Zinc atom in the Human Carbonic Anhydrase II in Complex with (+)-Xylariamide A (pdb code 3p4v). 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 Anhydrase II in Complex with (+)-Xylariamide A, PDB code: 3p4v:

Zinc binding site 1 out of 1 in the Human Carbonic Anhydrase II in Complex with (+)-Xylariamide A


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human Carbonic Anhydrase II in Complex with (+)-Xylariamide A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn261 b:9.2 occ:1.00 NE2 A:HIS96 2.0 7.8 1.0 ND1 A:HIS119 2.1 8.0 1.0 NE2 A:HIS94 2.1 9.0 1.0 O A:HOH267 2.1 10.8 1.0 CE1 A:HIS119 2.9 9.2 1.0 CD2 A:HIS94 3.0 9.7 1.0 CD2 A:HIS96 3.0 8.3 1.0 CE1 A:HIS96 3.0 8.3 1.0 CE1 A:HIS94 3.1 9.7 1.0 CG A:HIS119 3.2 6.7 1.0 CB A:HIS119 3.6 6.9 1.0 OG1 A:THR198 3.7 6.8 1.0 O A:HOH270 3.8 11.3 1.0 OE1 A:GLU106 3.9 7.9 1.0 NE2 A:HIS119 4.1 6.8 1.0 ND1 A:HIS96 4.1 8.2 1.0 CG A:HIS96 4.2 8.0 1.0 CG A:HIS94 4.2 9.2 1.0 ND1 A:HIS94 4.2 10.1 1.0 CD2 A:HIS119 4.2 6.8 1.0 O A:HOH328 4.3 19.7 1.0 OAU A:PMX300 4.3 16.6 1.0 CAV A:PMX300 4.4 11.8 1.0 CAN A:PMX300 4.7 14.8 1.0 CD A:GLU106 4.8 8.3 1.0 OAM A:PMX300 5.0 13.0 1.0

R.A.Davis, A.Hofmann, A.Osman, R.A.Hall, F.A.Muhlschlegel, D.Vullo, A.Innocenti, C.T.Supuran, S.A.Poulsen. Natural Product-Based Phenols As Novel Probes For Mycobacterial and Fungal Carbonic Anhydrases. J.Med.Chem. V. 54 1682 2011.
ISSN: ISSN 0022-2623
PubMed: 21332115
DOI: 10.1021/JM1013242