Chlorine in PDB 5ehw: Human Carbonic Anhydrase II in Complex with Ligand

All present enzymatic activity of Human Carbonic Anhydrase II in Complex with Ligand:
4.2.1.1;

The structure of Human Carbonic Anhydrase II in Complex with Ligand, PDB code: 5ehw was solved by B.Ren, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.86 / 1.39
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.280, 41.699, 72.344, 90.00, 103.95, 90.00
R / Rfree (%)	15.1 / 16.9

The structure of Human Carbonic Anhydrase II in Complex with Ligand also contains other interesting chemical elements:

Zinc	(Zn)	1 atom
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Human Carbonic Anhydrase II in Complex with Ligand (pdb code 5ehw). 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 Ligand, PDB code: 5ehw:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Carbonic Anhydrase II in Complex with Ligand


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 Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:38.0 occ:0.83 CL1 A:5OO303 0.0 38.0 0.8 C06 A:5OO303 1.7 25.8 0.8 C08 A:5OO303 2.7 25.0 0.8 C05 A:5OO303 2.7 18.8 0.8 C04 A:5OO303 3.0 16.4 0.8 CG1 A:VAL121 3.6 8.0 1.0 CZ A:PHE130 3.6 11.3 1.0 CD2 A:LEU197 3.7 12.1 1.0 C09 A:5OO303 4.0 23.1 0.8 CD1 A:LEU140 4.0 10.0 1.0 C12 A:5OO303 4.0 16.2 0.8 CE1 A:PHE130 4.1 12.6 1.0 CG2 A:VAL121 4.2 8.2 1.0 C03 A:5OO303 4.3 11.8 0.8 CB A:VAL121 4.4 6.8 1.0 C11 A:5OO303 4.5 20.0 0.8 O A:HOH545 4.6 35.1 1.0 O01 A:5OO303 4.7 18.0 0.8 CE2 A:PHE130 4.7 15.5 1.0 CD1 A:LEU197 4.8 13.5 1.0 CG A:LEU197 4.9 10.8 1.0 NE2 A:GLN92 5.0 23.5 1.0

Chlorine binding site 2 out of 2 in the Human Carbonic Anhydrase II in Complex with Ligand


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 Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:27.4 occ:0.83 CL2 A:5OO303 0.0 27.4 0.8 C09 A:5OO303 1.7 23.1 0.8 C08 A:5OO303 2.7 25.0 0.8 C11 A:5OO303 2.7 20.0 0.8 CD A:PRO201 3.7 10.6 1.0 C06 A:5OO303 4.0 25.8 0.8 C12 A:5OO303 4.0 16.2 0.8 CG A:PRO201 4.2 12.2 1.0 CD1 A:LEU197 4.5 13.5 1.0 C05 A:5OO303 4.5 18.8 0.8 CE2 A:PHE130 4.7 15.5 1.0 O A:HOH711 4.8 42.9 1.0

L.A.Woods, O.Dolezal, B.Ren, J.H.Ryan, T.S.Peat, S.A.Poulsen. Native State Mass Spectrometry, Surface Plasmon Resonance, and X-Ray Crystallography Correlate Strongly As A Fragment Screening Combination. J.Med.Chem. V. 59 2192 2016.
ISSN: ISSN 0022-2623
PubMed: 26882437
DOI: 10.1021/ACS.JMEDCHEM.5B01940