Fluorine in PDB 6jut: Crystal Structure of Zak in Complex with Compound 6K

All present enzymatic activity of Crystal Structure of Zak in Complex with Compound 6K:
2.7.11.25;

The structure of Crystal Structure of Zak in Complex with Compound 6K, PDB code: 6jut was solved by L.L.Kong, C.H.Yun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.73 / 2.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	129.932, 49.187, 42.973, 90.00, 107.24, 90.00
R / Rfree (%)	17.9 / 22.2

The structure of Crystal Structure of Zak in Complex with Compound 6K also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Zak in Complex with Compound 6K (pdb code 6jut). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Zak in Complex with Compound 6K, PDB code: 6jut:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Zak in Complex with Compound 6K


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Zak in Complex with Compound 6K within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:25.4 occ:1.00 F11 A:C9O401 0.0 25.4 1.0 C10 A:C9O401 1.4 26.4 1.0 C12 A:C9O401 2.4 25.1 1.0 C09 A:C9O401 2.4 24.7 1.0 N13 A:C9O401 2.9 27.4 1.0 C14 A:C9O401 3.3 24.3 1.0 N A:LYS45 3.4 21.1 1.0 O A:ILE80 3.5 23.4 1.0 OG1 A:THR82 3.6 23.2 1.0 C29 A:C9O401 3.6 26.3 1.0 CB A:LYS45 3.6 26.9 1.0 C A:ALA43 3.7 26.1 1.0 CB A:ALA43 3.7 23.8 1.0 C08 A:C9O401 3.7 25.5 1.0 O A:ALA43 3.7 25.9 1.0 N A:VAL44 3.8 22.8 1.0 C A:VAL44 3.8 24.6 1.0 N28 A:C9O401 3.8 22.9 1.0 CG2 A:THR82 3.9 21.9 1.0 CA A:VAL44 4.0 22.7 1.0 CA A:LYS45 4.0 24.3 1.0 C07 A:C9O401 4.1 30.3 1.0 CG1 A:VAL30 4.2 25.5 1.0 CA A:ALA43 4.3 23.8 1.0 C15 A:C9O401 4.4 26.6 1.0 CB A:THR82 4.4 21.5 1.0 O A:VAL44 4.5 29.8 1.0 N A:THR82 4.5 20.6 1.0 C A:ILE80 4.6 20.3 1.0 N27 A:C9O401 4.6 27.4 1.0 F30 A:C9O401 4.7 28.0 1.0 CG2 A:VAL30 4.8 24.9 1.0 CE A:LYS45 4.8 32.5 1.0 CG A:LYS45 4.9 28.2 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Zak in Complex with Compound 6K


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Zak in Complex with Compound 6K within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:28.0 occ:1.00 F30 A:C9O401 0.0 28.0 1.0 C29 A:C9O401 1.4 26.3 1.0 C07 A:C9O401 2.3 30.3 1.0 C12 A:C9O401 2.4 25.1 1.0 N06 A:C9O401 2.6 30.5 1.0 N13 A:C9O401 2.6 27.4 1.0 N28 A:C9O401 2.9 22.9 1.0 N A:ASP151 3.0 24.1 1.0 CB A:CYS150 3.0 21.5 1.0 O A:HOH503 3.3 31.3 1.0 CA A:CYS150 3.4 24.0 1.0 C14 A:C9O401 3.5 24.3 1.0 SG A:CYS150 3.6 26.7 1.0 C08 A:C9O401 3.6 25.5 1.0 C10 A:C9O401 3.6 26.4 1.0 C A:CYS150 3.7 24.7 1.0 CA A:ASP151 3.8 23.4 1.0 N27 A:C9O401 3.9 27.4 1.0 CG2 A:ILE66 3.9 24.4 1.0 C09 A:C9O401 4.1 24.7 1.0 C15 A:C9O401 4.2 26.6 1.0 S05 A:C9O401 4.2 26.6 1.0 CB A:ASP151 4.4 26.5 1.0 CE A:LYS45 4.5 32.5 1.0 OD1 A:ASP151 4.6 35.5 1.0 NZ A:LYS45 4.7 38.5 1.0 F11 A:C9O401 4.7 25.4 1.0 CB A:ILE66 4.8 25.6 1.0 N A:CYS150 4.8 21.4 1.0 O A:CYS150 4.8 20.1 1.0 O31 A:C9O401 4.9 27.9 1.0 CG A:ASP151 5.0 34.3 1.0 O32 A:C9O401 5.0 26.7 1.0

J.Yang, M.A.Shibu, L.Kong, J.Luo, F.Badrealamkhan, Y.Huang, Z.C.Tu, C.H.Yun, C.Y.Huang, K.Ding, X.Lu. Design, Synthesis, and Structure-Activity Relationships of 1,2,3-Triazole Benzenesulfonamides As New Selective Leucine-Zipper and Sterile-Alpha Motif Kinase (Zak) Inhibitors. J.Med.Chem. 2019.
ISSN: ISSN 0022-2623
PubMed: 31244114
DOI: 10.1021/ACS.JMEDCHEM.9B00664