Fluorine in PDB 6n3n: Identification of Novel, Potent and Selective GCN2 Inhibitors As First-in-Class Anti-Tumor Agents

All present enzymatic activity of Identification of Novel, Potent and Selective GCN2 Inhibitors As First-in-Class Anti-Tumor Agents:
2.7.11.1;

The structure of Identification of Novel, Potent and Selective GCN2 Inhibitors As First-in-Class Anti-Tumor Agents, PDB code: 6n3n was solved by I.D.Hoffman, J.Fujimoto, O.Kurasawa, T.Takagi, M.G.Klein, G.Kefala, S.C.Ding, D.R.Cary, R.Mizojiri, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 3.01
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.117, 82.117, 192.551, 90.00, 90.00, 120.00
R / Rfree (%)	21.6 / 27.7

The structure of Identification of Novel, Potent and Selective GCN2 Inhibitors As First-in-Class Anti-Tumor Agents also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Identification of Novel, Potent and Selective GCN2 Inhibitors As First-in-Class Anti-Tumor Agents (pdb code 6n3n). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Identification of Novel, Potent and Selective GCN2 Inhibitors As First-in-Class Anti-Tumor Agents, PDB code: 6n3n:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Identification of Novel, Potent and Selective GCN2 Inhibitors As First-in-Class Anti-Tumor Agents


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Identification of Novel, Potent and Selective GCN2 Inhibitors As First-in-Class Anti-Tumor Agents within 5.0Å range: probe atom residue distance (Å) B Occ A:F2500 b:0.5 occ:1.00 F12 A:KA42500 0.0 0.5 1.0 C11 A:KA42500 1.4 0.9 1.0 C13 A:KA42500 2.4 0.5 1.0 C10 A:KA42500 2.4 94.5 1.0 C9 A:KA42500 2.8 0.3 1.0 N A:LYS619 3.2 0.3 1.0 O A:ALA617 3.4 0.8 1.0 C A:ALA617 3.4 89.9 1.0 CG A:MET802 3.5 93.7 1.0 N A:VAL618 3.6 93.3 1.0 CB A:ALA617 3.6 100.0 1.0 C8 A:KA42500 3.6 0.9 1.0 C30 A:KA42500 3.7 96.5 1.0 C14 A:KA42500 3.7 1.0 1.0 O A:ILE800 3.7 1.0 1.0 CA A:VAL618 3.8 95.0 1.0 C A:VAL618 3.8 0.4 1.0 CG1 A:VAL604 3.9 0.2 1.0 CB A:LYS619 4.0 0.9 1.0 CB A:MET802 4.0 91.2 1.0 CA A:ALA617 4.1 99.5 1.0 CA A:LYS619 4.1 99.9 1.0 C15 A:KA42500 4.1 97.0 1.0 CG2 A:VAL604 4.2 0.3 1.0 N A:MET802 4.6 93.9 1.0 CB A:VAL604 4.7 0.9 1.0 F31 A:KA42500 4.8 0.1 1.0 C5 A:KA42500 4.8 0.3 1.0 O A:VAL618 4.9 98.9 1.0 C A:ILE800 4.9 0.6 1.0 CA A:MET802 4.9 94.8 1.0 CD A:LYS619 4.9 0.7 1.0 CG A:LYS619 4.9 0.5 1.0

Fluorine binding site 2 out of 2 in the Identification of Novel, Potent and Selective GCN2 Inhibitors As First-in-Class Anti-Tumor Agents


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Identification of Novel, Potent and Selective GCN2 Inhibitors As First-in-Class Anti-Tumor Agents within 5.0Å range: probe atom residue distance (Å) B Occ A:F2500 b:0.1 occ:1.00 F31 A:KA42500 0.0 0.1 1.0 C30 A:KA42500 1.3 96.5 1.0 C15 A:KA42500 2.3 97.0 1.0 C10 A:KA42500 2.4 94.5 1.0 N16 A:KA42500 2.6 0.5 1.0 C9 A:KA42500 2.7 0.3 1.0 N A:ASP866 3.1 0.5 1.0 C8 A:KA42500 3.5 0.9 1.0 C14 A:KA42500 3.6 1.0 1.0 C11 A:KA42500 3.6 0.9 1.0 OD2 A:ASP866 3.8 0.1 1.0 CA A:GLY865 3.8 92.8 1.0 C A:GLY865 3.9 96.7 1.0 CA A:ASP866 3.9 0.6 1.0 CG A:ASP866 3.9 0.7 1.0 C13 A:KA42500 4.1 0.5 1.0 CG2 A:VAL649 4.1 0.1 1.0 CE1 A:PHE855 4.2 0.6 1.0 S17 A:KA42500 4.2 0.4 1.0 CB A:ASP866 4.3 0.9 1.0 OD1 A:ASP866 4.4 0.3 1.0 O19 A:KA42500 4.6 94.6 1.0 CZ A:PHE855 4.6 0.5 1.0 CB A:VAL649 4.6 0.9 1.0 CL2 A:KA42500 4.6 0.7 1.0 C5 A:KA42500 4.6 0.3 1.0 CG1 A:VAL649 4.7 0.2 1.0 F12 A:KA42500 4.8 0.5 1.0 CG A:MET802 4.9 93.7 1.0 O18 A:KA42500 4.9 92.6 1.0 CD1 A:PHE855 4.9 0.1 1.0

J.Fujimoto, O.Kurasawa, T.Takagi, X.Liu, H.Banno, T.Kojima, Y.Asano, A.Nakamura, T.Nambu, A.Hata, T.Ishii, T.Sameshima, Y.Debori, M.Miyamoto, M.G.Klein, R.Tjhen, B.C.Sang, I.Levin, S.W.Lane, G.P.Snell, K.Li, G.Kefala, I.D.Hoffman, S.C.Ding, D.R.Cary, R.Mizojiri. Identification of Novel, Potent, and Orally Available GCN2 Inhibitors with Type I Half Binding Mode. Acs Med.Chem.Lett. V. 10 1498 2019.
ISSN: ISSN 1948-5875
PubMed: 31620240
DOI: 10.1021/ACSMEDCHEMLETT.9B00400