Chlorine in PDB 4wb9: Human ALDH1A1 Complexed with Nadh

All present enzymatic activity of Human ALDH1A1 Complexed with Nadh:
1.2.1.36;

The structure of Human ALDH1A1 Complexed with Nadh, PDB code: 4wb9 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)	109.42 / 2.07
Space group	P 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	109.415, 109.415, 83.448, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 23.4

The structure of Human ALDH1A1 Complexed with Nadh also contains other interesting chemical elements:

Ytterbium

(Yb)

2 atoms

The binding sites of Chlorine atom in the Human ALDH1A1 Complexed with Nadh (pdb code 4wb9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Human ALDH1A1 Complexed with Nadh, PDB code: 4wb9:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Human ALDH1A1 Complexed with Nadh


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human ALDH1A1 Complexed with Nadh within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl5504 b:59.4 occ:0.80 YB A:YB5503 2.2 48.1 0.8 CL A:CL5505 3.1 56.2 0.8 O2A A:NAI5501 3.3 36.7 1.0 CL A:CL5506 3.5 53.8 0.8 CG2 A:VAL250 3.7 49.1 1.0 O A:HOH5806 3.7 27.0 1.0 N7A A:NAI5501 3.8 35.1 1.0 C8A A:NAI5501 4.1 34.6 1.0 O1N A:NAI5501 4.3 40.0 1.0 OE1 A:GLU249 4.7 88.2 1.0 PA A:NAI5501 4.8 39.0 1.0 O A:HOH5778 4.8 43.2 1.0 C5A A:NAI5501 5.0 37.8 1.0

Chlorine binding site 2 out of 3 in the Human ALDH1A1 Complexed with Nadh


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human ALDH1A1 Complexed with Nadh within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl5505 b:56.2 occ:0.80 O A:HOH5806 2.2 27.0 1.0 CL A:CL5506 2.2 53.8 0.8 YB A:YB5503 3.0 48.1 0.8 CL A:CL5504 3.1 59.4 0.8 OE2 A:GLU349 3.9 72.0 1.0 OE1 A:GLU349 4.0 68.1 1.0 CD A:GLU349 4.3 59.0 1.0 O1N A:NAI5501 4.4 40.0 1.0

Chlorine binding site 3 out of 3 in the Human ALDH1A1 Complexed with Nadh


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human ALDH1A1 Complexed with Nadh within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl5506 b:53.8 occ:0.80 CL A:CL5505 2.2 56.2 0.8 O A:HOH5806 2.5 27.0 1.0 YB A:YB5503 2.9 48.1 0.8 OE1 A:GLU349 3.3 68.1 1.0 CL A:CL5504 3.5 59.4 0.8 O1N A:NAI5501 4.1 40.0 1.0 CD A:GLU349 4.1 59.0 1.0 OE2 A:GLU349 4.3 72.0 1.0 O2A A:NAI5501 5.0 36.7 1.0

C.A.Morgan, T.D.Hurley. Development of A High-Throughput in Vitro Assay to Identify Selective Inhibitors For Human ALDH1A1. Chem.Biol.Interact. 2014.
ISSN: ISSN 0009-2797
PubMed: 25450233
DOI: 10.1016/J.CBI.2014.10.028