Chlorine in PDB 4wpn: Structure of Human ALDH1A1 with Inhibitor CM053

All present enzymatic activity of Structure of Human ALDH1A1 with Inhibitor CM053:
1.2.1.36;

The structure of Structure of Human ALDH1A1 with Inhibitor CM053, PDB code: 4wpn 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 / 1.95
Space group	P 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	109.095, 109.095, 83.256, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 24.3

The structure of Structure of Human ALDH1A1 with Inhibitor CM053 also contains other interesting chemical elements:

Ytterbium

(Yb)

2 atoms

The binding sites of Chlorine atom in the Structure of Human ALDH1A1 with Inhibitor CM053 (pdb code 4wpn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of Human ALDH1A1 with Inhibitor CM053, PDB code: 4wpn:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of Human ALDH1A1 with Inhibitor CM053


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 CM053 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:48.1 occ:1.00 YB A:YB606 2.8 51.4 1.0 O A:HOH731 2.9 40.7 1.0 CL A:CL603 2.9 57.2 1.0 O A:HOH809 2.9 11.7 1.0 O A:HOH785 3.1 12.4 1.0 OE2 A:GLU46 3.2 66.6 1.0 CL A:CL604 3.2 62.6 1.0 O A:GLY379 3.5 53.6 1.0 CD A:GLU46 4.1 66.3 1.0 CD1 A:TYR380 4.2 55.4 1.0 CE1 A:TYR380 4.2 56.6 1.0 O A:HOH883 4.2 39.2 1.0 OE1 A:GLU46 4.4 68.2 1.0 C A:GLY379 4.5 54.2 1.0 CZ A:TYR351 4.5 58.9 1.0 CE2 A:TYR351 4.5 59.4 1.0 OH A:TYR351 4.6 60.0 1.0 N A:GLY379 5.0 57.5 1.0

Chlorine binding site 2 out of 3 in the Structure of Human ALDH1A1 with Inhibitor CM053


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Human ALDH1A1 with Inhibitor CM053 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl603 b:57.2 occ:1.00 O A:HOH731 2.5 40.7 1.0 YB A:YB606 2.8 51.4 1.0 CL A:CL602 2.9 48.1 1.0 CL A:CL604 3.6 62.6 1.0 O A:HOH809 4.5 11.7 1.0 O A:HOH785 4.6 12.4 1.0 CE1 A:TYR380 4.8 56.6 1.0 OE1 A:GLU46 4.8 68.2 1.0 OE2 A:GLU46 5.0 66.6 1.0

Chlorine binding site 3 out of 3 in the Structure of Human ALDH1A1 with Inhibitor CM053


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Human ALDH1A1 with Inhibitor CM053 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl604 b:62.6 occ:1.00 YB A:YB606 2.8 51.4 1.0 O A:HOH809 3.0 11.7 1.0 CL A:CL602 3.2 48.1 1.0 OH A:TYR351 3.5 60.0 1.0 CL A:CL603 3.6 57.2 1.0 O A:HOH785 3.8 12.4 1.0 O A:HOH883 4.2 39.2 1.0 CZ A:TYR351 4.3 58.9 1.0 CE2 A:TYR351 4.3 59.4 1.0 O A:HOH731 4.6 40.7 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