Fluorine 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:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the Acmsd in Complex with Diflunisal (pdb code 7k12). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Acmsd in Complex with Diflunisal, PDB code: 7k12:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Acmsd in Complex with Diflunisal


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Acmsd in Complex with Diflunisal within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:71.0 occ:0.80 FAT A:1FL402 0.0 71.0 0.8 CAN A:1FL402 1.4 73.1 0.8 CAM A:1FL402 2.4 72.1 0.8 CAO A:1FL402 2.4 72.3 0.8 CAP A:1FL402 2.9 66.5 0.8 CAQ A:1FL402 3.0 61.6 0.8 CAF A:1FL402 3.6 77.3 0.8 NE1 A:TRP194 3.6 70.2 1.0 CAH A:1FL402 3.7 69.3 0.8 O A:HOH676 3.9 63.9 1.0 CZ2 A:TRP194 4.1 69.2 1.0 CAI A:1FL402 4.1 65.9 0.8 CAG A:1FL402 4.1 74.6 0.8 CE2 A:TRP194 4.2 66.0 1.0 CAR A:1FL402 4.2 59.2 0.8 FAE A:1FL402 4.7 82.8 0.8 CD1 A:TRP194 4.8 59.9 1.0 CD A:PRO81 4.9 52.0 1.0

Fluorine binding site 2 out of 2 in the Acmsd in Complex with Diflunisal


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Acmsd in Complex with Diflunisal within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:82.8 occ:0.80 FAE A:1FL402 0.0 82.8 0.8 CAF A:1FL402 1.4 77.3 0.8 CAM A:1FL402 2.3 72.1 0.8 CAG A:1FL402 2.4 74.6 0.8 CB A:VAL82 3.1 55.8 1.0 CG1 A:VAL82 3.1 55.1 1.0 CE2 A:PHE50 3.4 86.5 1.0 CAN A:1FL402 3.6 73.1 0.8 CAH A:1FL402 3.6 69.3 0.8 N A:VAL82 3.9 48.3 1.0 OG1 A:THR80 3.9 56.4 1.0 CZ A:PHE50 3.9 87.7 1.0 CG2 A:VAL82 4.1 56.8 1.0 CA A:VAL82 4.1 48.2 1.0 CAO A:1FL402 4.1 72.3 0.8 CB A:THR80 4.3 54.7 1.0 CD2 A:PHE50 4.4 89.4 1.0 CD1 A:ILE43 4.5 62.5 1.0 FAT A:1FL402 4.7 71.0 0.8 CG A:ARG51 4.9 89.8 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