Chlorine in PDB 7jww: 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: 7jww 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)	50.01 / 1.60
Space group	P 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	108.944, 108.944, 83.092, 90, 90, 90
R / Rfree (%)	23.5 / 27.3

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

Ytterbium

(Yb)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Human ALDH1A1 Bound to Compound (R)-28 (pdb code 7jww). 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 Crystal Structure of Human ALDH1A1 Bound to Compound (R)-28, PDB code: 7jww:

Chlorine binding site 1 out of 1 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:14.2 occ:1.00 OG1 A:THR155 3.1 9.9 1.0 NE2 A:HIS157 3.1 11.1 1.0 CG A:ARG143 3.6 9.9 1.0 CG2 A:THR155 3.7 10.4 1.0 CB A:THR155 3.7 10.3 1.0 CE1 A:HIS157 4.0 11.2 1.0 CD2 A:HIS157 4.1 11.2 1.0 CB A:ARG143 4.1 9.7 1.0 CG1 A:VAL489 4.2 12.1 1.0 N A:ARG143 4.7 9.6 1.0 CD1 A:ILE145 4.9 10.1 1.0 CD A:ARG143 5.0 10.0 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