Zinc in PDB 7k13: Acmsd in Complex with Diflunisal Derivative 14

The structure of Acmsd in Complex with Diflunisal Derivative 14, PDB code: 7k13 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)	44.02 / 1.83
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	104.999, 150.589, 153.661, 90, 90, 90
R / Rfree (%)	19.1 / 21.9

The binding sites of Zinc atom in the Acmsd in Complex with Diflunisal Derivative 14 (pdb code 7k13). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 3 binding sites of Zinc where determined in the Acmsd in Complex with Diflunisal Derivative 14, PDB code: 7k13:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in the Acmsd in Complex with Diflunisal Derivative 14


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 Derivative 14 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:25.3 occ:1.00 NE2 A:HIS11 2.2 23.7 1.0 O A:HOH627 2.2 29.8 1.0 NE2 A:HIS9 2.2 21.6 1.0 NE2 A:HIS177 2.3 22.9 1.0 OD1 A:ASP294 2.3 25.8 1.0 CD2 A:HIS177 3.0 23.7 1.0 CD2 A:HIS11 3.0 26.4 1.0 CE1 A:HIS9 3.1 22.1 1.0 CG A:ASP294 3.2 28.7 1.0 CE1 A:HIS11 3.2 23.0 1.0 CD2 A:HIS9 3.2 21.5 1.0 CE1 A:HIS177 3.4 23.2 1.0 OD2 A:ASP294 3.5 32.9 1.0 NE2 A:HIS228 4.0 26.9 1.0 CE1 A:HIS228 4.2 29.6 1.0 CG A:HIS11 4.2 25.8 1.0 CG A:HIS177 4.2 19.6 1.0 ND1 A:HIS9 4.3 20.3 1.0 ND1 A:HIS11 4.3 23.5 1.0 CG A:HIS9 4.3 21.5 1.0 ND1 A:HIS177 4.4 22.3 1.0 CB A:ASP294 4.4 23.8 1.0 O A:HOH769 4.6 35.7 1.0 CA A:ASP294 4.7 20.7 1.0 CD2 A:PHE297 5.0 38.0 1.0

Zinc binding site 2 out of 3 in the Acmsd in Complex with Diflunisal Derivative 14


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Acmsd in Complex with Diflunisal Derivative 14 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn401 b:26.2 occ:1.00 NE2 B:HIS11 2.2 26.3 1.0 NE2 B:HIS177 2.2 27.6 1.0 NE2 B:HIS9 2.2 24.2 1.0 OD1 B:ASP294 2.3 23.9 1.0 O B:HOH538 2.3 32.1 1.0 CD2 B:HIS11 3.0 26.8 1.0 CD2 B:HIS177 3.0 25.3 1.0 CG B:ASP294 3.2 27.9 1.0 CD2 B:HIS9 3.2 22.1 1.0 CE1 B:HIS9 3.2 25.0 1.0 CE1 B:HIS11 3.3 27.1 1.0 CE1 B:HIS177 3.3 26.4 1.0 OD2 B:ASP294 3.5 29.7 1.0 NE2 B:HIS228 4.1 30.5 1.0 CG B:HIS11 4.2 26.1 1.0 CG B:HIS177 4.3 24.8 1.0 ND1 B:HIS9 4.3 22.5 1.0 ND1 B:HIS11 4.3 24.1 1.0 CG B:HIS9 4.3 21.9 1.0 CE1 B:HIS228 4.3 31.8 1.0 ND1 B:HIS177 4.4 24.1 1.0 CB B:ASP294 4.4 24.2 1.0 CA B:ASP294 4.7 23.3 1.0 O B:HOH755 4.9 50.5 1.0

Zinc binding site 3 out of 3 in the Acmsd in Complex with Diflunisal Derivative 14


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Acmsd in Complex with Diflunisal Derivative 14 within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn401 b:33.5 occ:1.00 NE2 C:HIS177 2.3 29.1 1.0 OD1 C:ASP294 2.3 34.0 1.0 NE2 C:HIS9 2.4 34.1 1.0 NE2 C:HIS11 2.4 34.6 1.0 O C:HOH567 2.4 36.3 1.0 CD2 C:HIS11 3.0 37.2 1.0 CD2 C:HIS177 3.1 27.0 1.0 CG C:ASP294 3.1 32.2 1.0 CE1 C:HIS9 3.2 28.3 1.0 CE1 C:HIS177 3.3 29.9 1.0 CD2 C:HIS9 3.3 30.5 1.0 OD2 C:ASP294 3.4 35.9 1.0 CE1 C:HIS11 3.5 37.2 1.0 NE2 C:HIS228 4.0 31.8 1.0 CE1 C:HIS228 4.1 32.7 1.0 CG C:HIS11 4.2 35.6 1.0 O C:HOH722 4.3 44.4 1.0 CG C:HIS177 4.3 29.2 1.0 ND1 C:HIS9 4.3 28.2 1.0 ND1 C:HIS177 4.4 31.6 1.0 CB C:ASP294 4.4 31.5 1.0 CG C:HIS9 4.4 31.5 1.0 ND1 C:HIS11 4.5 34.6 1.0 CA C:ASP294 4.7 30.2 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