Chlorine 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:

Zinc

(Zn)

1 atom

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Carbonic Anhydrase II in Complex with (+)-Xylariamide A, PDB code: 3p4v:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Carbonic Anhydrase II in Complex with (+)-Xylariamide A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl300 b:28.9 occ:0.35 CL A:PMX300 0.0 28.9 0.3 CAS A:PMX300 1.5 24.6 0.3 CAC A:PMX300 1.5 24.7 0.7 CD2 A:PMX300 2.5 25.6 0.7 CAK A:PMX300 2.6 26.9 1.0 CD1 A:PMX300 2.6 25.2 0.3 OAL A:PMX300 2.9 34.9 1.0 CD2 A:PHE130 3.9 14.5 1.0 CAS A:PMX300 3.9 22.8 0.7 CG A:PMX300 3.9 20.4 1.0 CAC A:PMX300 3.9 22.8 0.3 CE2 A:PHE130 4.1 18.3 1.0 CD1 A:PMX300 4.4 22.6 0.7 CD2 A:PMX300 4.5 22.6 0.3 CA A:GLY131 4.5 14.9 1.0 O A:HOH396 4.7 28.9 1.0 N A:GLY131 4.8 16.6 1.0

Chlorine binding site 2 out of 2 in the Human Carbonic Anhydrase II in Complex with (+)-Xylariamide A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Carbonic Anhydrase II in Complex with (+)-Xylariamide A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl300 b:25.0 occ:0.65 CL A:PMX300 0.0 25.0 0.7 CAC A:PMX300 1.5 22.8 0.3 CAS A:PMX300 1.5 22.8 0.7 CAK A:PMX300 2.5 26.9 1.0 CD2 A:PMX300 2.6 22.6 0.3 CD1 A:PMX300 2.6 22.6 0.7 OAL A:PMX300 2.9 34.9 1.0 CG A:PRO201 3.2 14.6 1.0 CD1 A:LEU203 3.4 12.8 1.0 CD A:PRO201 3.5 13.0 1.0 CD1 A:LEU197 3.7 11.5 1.0 CAS A:PMX300 3.9 24.6 0.3 CAC A:PMX300 3.9 24.7 0.7 CG A:PMX300 3.9 20.4 1.0 CG2 A:VAL134 3.9 14.0 1.0 CB A:VAL134 4.2 14.2 1.0 CG1 A:VAL134 4.3 10.9 1.0 CG A:LEU203 4.4 12.4 1.0 CD1 A:PMX300 4.4 25.2 0.3 CD2 A:PMX300 4.4 25.6 0.7 CB A:PRO201 4.7 15.9 1.0 N A:PRO201 4.9 11.9 1.0 CE2 A:PHE130 5.0 18.3 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