Fluorine in PDB 7k12: Acmsd in Complex with Diflunisal

Protein crystallography data

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

Other elements in 7k12:

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

Zinc (Zn) 1 atom

Fluorine Binding Sites:

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 7k12

Go back to Fluorine Binding Sites List in 7k12
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 7k12

Go back to Fluorine Binding Sites List in 7k12
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

Reference:

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
Page generated: Sun Jan 24 15:59:37 2021

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