Chlorine in PDB 4wp7: Structure of Human ALDH1A1 with Inhibitor CM026

All present enzymatic activity of Structure of Human ALDH1A1 with Inhibitor CM026:
1.2.1.36;

The structure of Structure of Human ALDH1A1 with Inhibitor CM026, PDB code: 4wp7 was solved by C.A.Morgan, T.D.Hurley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.80
Space group	P 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	109.054, 109.054, 83.225, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 22.4

The structure of Structure of Human ALDH1A1 with Inhibitor CM026 also contains other interesting chemical elements:

Ytterbium

(Yb)

2 atoms

The binding sites of Chlorine atom in the Structure of Human ALDH1A1 with Inhibitor CM026 (pdb code 4wp7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Structure of Human ALDH1A1 with Inhibitor CM026, PDB code: 4wp7:

Chlorine binding site 1 out of 1 in the Structure of Human ALDH1A1 with Inhibitor CM026


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human ALDH1A1 with Inhibitor CM026 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl603 b:20.3 occ:1.00 OG1 A:THR155 3.1 13.8 1.0 NE2 A:HIS157 3.1 17.6 1.0 CG A:ARG143 3.7 17.1 1.0 CB A:THR155 3.8 14.5 1.0 CG2 A:THR155 3.8 14.6 1.0 CE1 A:HIS157 4.0 17.8 1.0 CD2 A:HIS157 4.1 17.4 1.0 CG1 A:VAL489 4.2 19.7 1.0 CB A:ARG143 4.2 15.7 1.0 N A:ARG143 4.7 14.3 1.0 CG2 A:VAL489 5.0 20.0 1.0

C.A.Morgan, T.D.Hurley. Characterization of Two Distinct Structural Classes of Selective Aldehyde Dehydrogenase 1A1 Inhibitors. J.Med.Chem. 2015.
ISSN: ISSN 0022-2623
PubMed: 25634381
DOI: 10.1021/JM501900S