Chlorine in PDB 7jwu: Crystal Structure of Human ALDH1A1 Bound to Compound (R)-28

The structure of Crystal Structure of Human ALDH1A1 Bound to Compound (R)-28, PDB code: 7jwu was solved by T.D.Hurley, C.Buchman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	109.03 / 1.90
Space group	P 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	109.032, 109.032, 82.888, 90, 90, 90
R / Rfree (%)	20.5 / 26.3

The structure of Crystal Structure of Human ALDH1A1 Bound to Compound (R)-28 also contains other interesting chemical elements:

Ytterbium

(Yb)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human ALDH1A1 Bound to Compound (R)-28 (pdb code 7jwu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human ALDH1A1 Bound to Compound (R)-28, PDB code: 7jwu:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human ALDH1A1 Bound to Compound (R)-28


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human ALDH1A1 Bound to Compound (R)-28 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl603 b:35.7 occ:1.00 NE2 A:HIS157 3.1 32.9 1.0 OG1 A:THR155 3.2 31.9 1.0 CB A:THR155 3.7 32.0 1.0 CG2 A:THR155 3.7 32.1 1.0 CG A:ARG143 3.9 32.0 1.0 CE1 A:HIS157 4.0 32.9 1.0 CG1 A:VAL489 4.0 32.9 1.0 CD2 A:HIS157 4.1 33.0 1.0 CB A:ARG143 4.4 31.8 1.0 N A:ARG143 4.8 31.1 1.0 CG2 A:VAL489 4.8 33.8 1.0 CD1 A:ILE145 5.0 31.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human ALDH1A1 Bound to Compound (R)-28


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human ALDH1A1 Bound to Compound (R)-28 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl604 b:73.6 occ:1.00 O A:HOH729 2.6 47.8 1.0 O A:HOH706 2.8 30.6 1.0 O A:HOH961 2.8 37.3 1.0 O A:HOH973 2.9 41.6 1.0 YB A:YB602 3.6 61.2 1.0 OE2 A:GLU349 3.9 46.8 1.0 O A:HOH718 4.6 51.0 1.0 CD A:GLU349 4.6 46.7 1.0 O A:HOH984 4.7 48.2 1.0 OE1 A:GLU349 4.8 47.3 1.0 O A:HOH778 5.0 44.0 1.0

B.C.Huddle, E.Grimley, M.Chtcherbinine, C.D.Buchman, C.Takahashi, B.Debnath, S.C.Mcgonigal, S.Mao, S.Li, J.Felton, S.Pan, B.Wen, D.Sun, N.Neamati, R.J.Buckanovich, T.D.Hurley, S.D.Larsen. Development of 2,5-Dihydro-4H-Pyrazolo[3,4-D]Pyrimidin-4-One Inhibitors of Aldehyde Dehydrogenase 1A (ALDH1A) As Potential Adjuncts to Ovarian Cancer Chemotherapy. Eur.J.Med.Chem. V. 211 13060 2020.
ISSN: ISSN 0223-5234
PubMed: 33341649
DOI: 10.1016/J.EJMECH.2020.113060