Chlorine in PDB 8t0n: Structure of Compound 4 Bound to Human ALDH1A1

All present enzymatic activity of Structure of Compound 4 Bound to Human ALDH1A1:
1.2.1.19; 1.2.1.28; 1.2.1.3; 1.2.1.36;

The structure of Structure of Compound 4 Bound to Human ALDH1A1, PDB code: 8t0n was solved by T.D.Hurley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.62 / 1.86
Space group	P 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	109.267, 109.267, 83.168, 90, 90, 90
R / Rfree (%)	17.5 / 22.2

The structure of Structure of Compound 4 Bound to Human ALDH1A1 also contains other interesting chemical elements:

Ytterbium

(Yb)

2 atoms

The binding sites of Chlorine atom in the Structure of Compound 4 Bound to Human ALDH1A1 (pdb code 8t0n). 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 Compound 4 Bound to Human ALDH1A1, PDB code: 8t0n:

Chlorine binding site 1 out of 1 in the Structure of Compound 4 Bound to Human ALDH1A1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Compound 4 Bound to Human ALDH1A1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl605 b:20.6 occ:1.00 HE2 A:HIS157 2.3 20.7 1.0 HG1 A:THR155 2.3 19.9 1.0 HG21 A:THR155 3.1 19.9 1.0 OG1 A:THR155 3.2 16.6 1.0 NE2 A:HIS157 3.2 17.2 1.0 HG2 A:ARG143 3.2 20.9 1.0 HG3 A:ARG143 3.3 20.9 1.0 HG11 A:VAL489 3.5 23.8 1.0 CG A:ARG143 3.7 17.4 1.0 HB A:THR155 3.7 24.4 1.0 HB2 A:ARG143 3.7 22.0 1.0 CB A:THR155 3.8 20.4 1.0 CG2 A:THR155 3.8 16.6 1.0 CE1 A:HIS157 4.1 21.5 1.0 HG13 A:VAL489 4.1 23.8 1.0 HE1 A:HIS157 4.1 25.8 1.0 HD11 A:ILE145 4.1 24.3 1.0 CD2 A:HIS157 4.1 19.1 1.0 HD2 A:HIS157 4.2 22.9 1.0 CG1 A:VAL489 4.2 19.8 1.0 CB A:ARG143 4.3 18.3 1.0 HG23 A:THR155 4.3 19.9 1.0 HA2 A:GLY142 4.4 19.8 1.0 HG21 A:VAL489 4.4 26.9 1.0 H A:ARG143 4.5 19.5 1.0 HG22 A:THR155 4.5 19.9 1.0 N A:ARG143 4.7 16.3 1.0 HG12 A:VAL489 4.8 23.8 1.0 HG22 A:VAL489 4.9 26.9 1.0 HB3 A:ARG143 5.0 22.0 1.0

C.Takahashi, M.Chtcherbinine, B.C.Huddle, M.W.Wilson, T.Emmel, R.M.Hohlman, S.Mcgonigal, R.J.Buckanovich, S.D.Larsen, T.D.Hurley. Development of Substituted Benzimidazoles As Inhibitors of Human Aldehyde Dehydrogenase 1A Isoenzymes. Chem.Biol.Interact. V. 391 10910 2024.
ISSN: ISSN 0009-2797
PubMed: 38364885
DOI: 10.1016/J.CBI.2024.110910