Fluorine in PDB 6afl: Dj-1 with Compound 15

Enzymatic activity of Dj-1 with Compound 15

All present enzymatic activity of Dj-1 with Compound 15:
3.5.1.124;

Protein crystallography data

The structure of Dj-1 with Compound 15, PDB code: 6afl was solved by J.M.M.Caaveiro, S.Tashiro, K.Tsumoto, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.30 / 1.60
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 75.170, 75.170, 75.320, 90.00, 90.00, 120.00
R / Rfree (%) 12.2 / 17.4

Other elements in 6afl:

The structure of Dj-1 with Compound 15 also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Dj-1 with Compound 15 (pdb code 6afl). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Dj-1 with Compound 15, PDB code: 6afl:

Fluorine binding site 1 out of 1 in 6afl

Go back to Fluorine Binding Sites List in 6afl
Fluorine binding site 1 out of 1 in the Dj-1 with Compound 15


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Dj-1 with Compound 15 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:36.6
occ:0.70
F10 A:73H201 0.0 36.6 0.7
C3 A:73H201 1.1 27.3 0.7
C4 A:73H201 2.1 31.5 0.7
C2 A:73H201 2.2 24.7 0.7
O A:HOH468 3.0 18.3 0.3
O A:HOH463 3.3 39.1 1.0
C5 A:73H201 3.4 27.8 0.7
C1 A:73H201 3.4 26.3 0.7
C6 A:73H201 3.9 26.3 0.7
O A:HOH484 4.0 17.6 0.3
NE2 A:HIS126 4.0 18.9 1.0
CD A:PRO158 4.3 17.0 1.0
CG A:PRO158 4.5 19.7 1.0
CD2 A:HIS126 4.5 18.0 1.0
C9 A:73H201 4.8 27.5 0.7
CE1 A:HIS126 4.9 20.7 1.0

Reference:

S.Tashiro, J.M.M.Caaveiro, M.Nakakido, A.Tanabe, S.Nagatoishi, Y.Tamura, N.Matsuda, D.Liu, Q.Q.Hoang, K.Tsumoto. Discovery and Optimization of Inhibitors of the Parkinson'S Disease Associated Protein Dj-1. Acs Chem. Biol. V. 13 2783 2018.
ISSN: ESSN 1554-8937
PubMed: 30063823
DOI: 10.1021/ACSCHEMBIO.8B00701
Page generated: Sun Dec 13 12:44:15 2020

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