Ytterbium 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:

Chlorine

(Cl)

2 atoms

The binding sites of Ytterbium 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 Ytterbium atom.
In total 2 binding sites of Ytterbium where determined in the Crystal Structure of Human ALDH1A1 Bound to Compound (R)-28, PDB code: 7jwu:
Jump to Ytterbium binding site number: 1; 2;

Ytterbium 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 Ytterbium with other atoms in the Yb 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:Yb601 b:46.7 occ:1.00 O A:HOH765 2.3 35.3 1.0 O A:HOH720 2.4 40.3 1.0 O A:HOH989 2.7 31.3 1.0 O A:HOH904 2.7 40.0 1.0 O A:HOH972 2.9 37.0 1.0 O A:HOH969 3.3 45.5 1.0 OE2 A:GLU46 4.2 55.1 1.0 O A:HOH737 4.4 40.4 1.0 O A:ASN377 4.5 53.0 1.0 OE1 A:GLU46 4.6 54.6 1.0 CD A:GLU46 4.8 53.7 1.0

Ytterbium 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 Ytterbium with other atoms in the Yb 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:Yb602 b:61.2 occ:1.00 O A:HOH973 2.0 41.6 1.0 O A:HOH706 2.2 30.6 1.0 O1N A:NAD605 2.2 40.9 1.0 O2A A:NAD605 2.5 39.4 1.0 O A:HOH772 2.7 40.8 1.0 O A:HOH961 2.7 37.3 1.0 O A:HOH729 2.8 47.8 1.0 CL A:CL604 3.6 73.6 1.0 PN A:NAD605 3.6 43.4 1.0 PA A:NAD605 3.8 43.0 1.0 O A:HOH718 4.0 51.0 1.0 O3 A:NAD605 4.1 43.1 1.0 OE1 A:GLU349 4.2 47.3 1.0 OE2 A:GLU349 4.3 46.8 1.0 O A:HOH736 4.4 42.7 1.0 CG2 A:VAL250 4.5 45.8 1.0 O2N A:NAD605 4.6 44.2 1.0 O5D A:NAD605 4.6 44.7 1.0 C5D A:NAD605 4.6 43.1 1.0 CD A:GLU349 4.7 46.7 1.0 C8A A:NAD605 4.7 39.8 1.0 OE1 A:GLU249 4.8 53.9 1.0 O5B A:NAD605 4.8 41.2 1.0 O1A A:NAD605 4.8 41.6 1.0 OG A:SER247 4.9 43.9 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