Zinc in PDB 7k12: Acmsd in Complex with Diflunisal

The structure of Acmsd in Complex with Diflunisal, PDB code: 7k12 was solved by Y.Yang, A.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.80 / 2.17
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	93.588, 93.588, 445.743, 90, 90, 120
R / Rfree (%)	20.1 / 23.1

The structure of Acmsd in Complex with Diflunisal also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Zinc atom in the Acmsd in Complex with Diflunisal (pdb code 7k12). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Acmsd in Complex with Diflunisal, PDB code: 7k12:

Zinc binding site 1 out of 1 in the Acmsd in Complex with Diflunisal


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Acmsd in Complex with Diflunisal within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:68.6 occ:0.80 NE2 A:HIS11 2.4 41.4 1.0 OD2 A:ASP294 2.5 50.9 1.0 NE2 A:HIS9 2.6 43.2 1.0 NE2 A:HIS177 2.6 52.2 1.0 CD2 A:HIS11 3.1 43.6 1.0 CG A:ASP294 3.2 47.2 1.0 CD2 A:HIS177 3.2 44.9 1.0 O A:HOH676 3.3 63.9 1.0 CE1 A:HIS11 3.5 45.4 1.0 CE1 A:HIS9 3.5 42.3 1.0 CD2 A:HIS9 3.5 41.9 1.0 OD1 A:ASP294 3.6 47.1 1.0 CE1 A:HIS177 3.7 47.8 1.0 NE2 A:HIS228 3.9 43.3 1.0 CE1 A:HIS228 4.1 46.5 1.0 CG A:HIS11 4.2 49.8 1.0 ND1 A:HIS11 4.4 49.6 1.0 CB A:ASP294 4.4 37.9 1.0 CG A:HIS177 4.5 40.2 1.0 CA A:ASP294 4.6 40.9 1.0 ND1 A:HIS9 4.6 43.7 1.0 CG A:HIS9 4.6 39.2 1.0 ND1 A:HIS177 4.7 43.6 1.0 O A:HOH638 4.8 46.3 1.0 CD1 A:PHE297 4.9 54.5 1.0

Y.Yang, T.Borel, F.De Azambuja, D.Johnson, J.P.Sorrentino, C.Udokwu, I.Davis, A.Liu, R.A.Altman. Diflunisal Derivatives As Modulators of Acms Decarboxylase Targeting the Tryptophan-Kynurenine Pathway. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 33369426
DOI: 10.1021/ACS.JMEDCHEM.0C01762