Chlorine in PDB 5l2m: Structure of ALDH1A1 in Complex with BUC11

All present enzymatic activity of Structure of ALDH1A1 in Complex with BUC11:
1.2.1.36;

The structure of Structure of ALDH1A1 in Complex with BUC11, PDB code: 5l2m was solved by C.D.Buchman, T.D.Hurley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.78 / 1.70
Space group	P 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	109.064, 109.064, 83.178, 90.00, 90.00, 90.00
R / Rfree (%)	21.8 / 23.8

The structure of Structure of ALDH1A1 in Complex with BUC11 also contains other interesting chemical elements:

Ytterbium

(Yb)

1 atom

The binding sites of Chlorine atom in the Structure of ALDH1A1 in Complex with BUC11 (pdb code 5l2m). 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 ALDH1A1 in Complex with BUC11, PDB code: 5l2m:

Chlorine binding site 1 out of 1 in the Structure of ALDH1A1 in Complex with BUC11


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of ALDH1A1 in Complex with BUC11 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl603 b:18.1 occ:1.00 OG1 A:THR155 3.1 12.6 1.0 NE2 A:HIS157 3.1 15.7 1.0 CG A:ARG143 3.6 14.3 1.0 CB A:THR155 3.7 12.9 1.0 CG2 A:THR155 3.8 13.1 1.0 CE1 A:HIS157 4.0 16.1 1.0 CD2 A:HIS157 4.1 15.7 1.0 CG1 A:VAL489 4.2 17.8 1.0 CB A:ARG143 4.2 13.4 1.0 N A:ARG143 4.7 12.7 1.0 CD1 A:ILE145 4.9 13.6 1.0 CD A:ARG143 5.0 14.5 1.0

C.D.Buchman, T.D.Hurley. Inhibition of the Aldehyde Dehydrogenase 1/2 Family By Psoralen and Coumarin Derivatives. J. Med. Chem. V. 60 2439 2017.
ISSN: ISSN 1520-4804
PubMed: 28219011
DOI: 10.1021/ACS.JMEDCHEM.6B01825