Fluorine in PDB 8deg: Crystal Structure of Dlk in Complex with Inhibitor DN0011197

All present enzymatic activity of Crystal Structure of Dlk in Complex with Inhibitor DN0011197:
2.7.11.25;

The structure of Crystal Structure of Dlk in Complex with Inhibitor DN0011197, PDB code: 8deg was solved by A.Srivastava, K.Lexa, J.De Vicente, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.43 / 2.79
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.837, 39.141, 62.781, 90, 106.99, 90
R / Rfree (%)	24.8 / 29.7

The binding sites of Fluorine atom in the Crystal Structure of Dlk in Complex with Inhibitor DN0011197 (pdb code 8deg). 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 Dlk in Complex with Inhibitor DN0011197, PDB code: 8deg:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Dlk in Complex with Inhibitor DN0011197


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 Dlk in Complex with Inhibitor DN0011197 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:39.0 occ:1.00 F22 A:SIQ501 0.0 39.0 1.0 C21 A:SIQ501 1.4 39.3 1.0 F23 A:SIQ501 2.3 39.7 1.0 O20 A:SIQ501 2.3 39.7 1.0 CG A:GLN136 3.2 57.0 1.0 CB A:GLN136 3.2 56.3 1.0 C15 A:SIQ501 3.5 39.8 1.0 CE A:MET190 3.7 41.5 1.0 CD A:LYS152 3.8 53.0 1.0 CD A:GLN136 3.8 57.4 1.0 SD A:MET190 4.0 41.6 1.0 N14 A:SIQ501 4.0 39.9 1.0 NE2 A:GLN136 4.3 57.2 1.0 OE1 A:GLN136 4.3 57.7 1.0 NZ A:LYS152 4.5 53.2 1.0 CD1 A:LEU243 4.5 34.5 1.0 CG2 A:VAL139 4.5 47.0 1.0 CE A:LYS152 4.6 53.2 1.0 CG A:LYS152 4.6 52.6 1.0 C16 A:SIQ501 4.7 39.6 1.0 CA A:GLN136 4.7 55.6 1.0 CB A:LYS152 4.8 52.2 1.0 OG A:SER253 4.8 42.2 1.0 N19 A:SIQ501 5.0 39.6 1.0 O A:GLN136 5.0 54.4 1.0 CB A:SER253 5.0 42.4 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Dlk in Complex with Inhibitor DN0011197


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 Dlk in Complex with Inhibitor DN0011197 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:39.7 occ:1.00 F23 A:SIQ501 0.0 39.7 1.0 C21 A:SIQ501 1.4 39.3 1.0 F22 A:SIQ501 2.3 39.0 1.0 O20 A:SIQ501 2.3 39.7 1.0 C15 A:SIQ501 2.9 39.8 1.0 CG2 A:VAL139 3.1 47.0 1.0 N14 A:SIQ501 3.2 39.9 1.0 CG1 A:VAL139 3.3 47.3 1.0 CB A:VAL139 3.8 47.2 1.0 C16 A:SIQ501 4.1 39.6 1.0 CB A:LYS152 4.1 52.2 1.0 SD A:MET190 4.2 41.6 1.0 CB A:ALA150 4.3 48.9 1.0 C13 A:SIQ501 4.3 40.0 1.0 CD A:LYS152 4.4 53.0 1.0 CG A:LYS152 4.5 52.6 1.0 CB A:GLN136 4.5 56.3 1.0 N19 A:SIQ501 4.5 39.6 1.0 CA A:LYS152 4.6 51.7 1.0 CA A:VAL139 4.7 47.8 1.0 CE A:MET190 4.7 41.5 1.0 C2 A:SIQ501 4.8 40.7 1.0 N A:LYS152 4.9 51.1 1.0 CG A:GLN136 5.0 57.0 1.0

R.A.Craig 2Nd, B.M.Fox, C.Hu, K.W.Lexa, M.Osipov, A.P.Thottumkara, M.Larhammar, T.Miyamoto, A.Rana, L.A.Kane, E.Yulyaningsih, H.Solanoy, H.Nguyen, R.Chau, T.Earr, Y.Kajiwara, D.Fleck, A.Lucas, P.C.G.Haddick, R.H.Takahashi, V.Tong, J.Wang, M.J.Canet, S.B.Poda, K.Scearce-Levie, A.Srivastava, Z.K.Sweeney, M.Xu, R.Zhang, J.He, Y.Lei, Z.Zhuo, J.De Vicente. Discovery of Potent and Selective Dual Leucine Zipper Kinase/Leucine Zipper-Bearing Kinase Inhibitors with Neuroprotective Properties in in Vitro and in Vivo Models of Amyotrophic Lateral Sclerosis. J.Med.Chem. V. 65 16290 2022.
ISSN: ISSN 0022-2623
PubMed: 36469401
DOI: 10.1021/ACS.JMEDCHEM.2C01056