Fluorine in PDB 7qq6: GCN2 (EIF2ALPHA Kinase 4, E2AK4) in Complex with Compound 1 (Dovitinib)

All present enzymatic activity of GCN2 (EIF2ALPHA Kinase 4, E2AK4) in Complex with Compound 1 (Dovitinib):
2.7.11.1;

The structure of GCN2 (EIF2ALPHA Kinase 4, E2AK4) in Complex with Compound 1 (Dovitinib), PDB code: 7qq6 was solved by T.Maia De Oliveira, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.64 / 2.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	155.42, 162.6, 123.89, 90, 90, 90
R / Rfree (%)	21.1 / 25.8

The binding sites of Fluorine atom in the GCN2 (EIF2ALPHA Kinase 4, E2AK4) in Complex with Compound 1 (Dovitinib) (pdb code 7qq6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the GCN2 (EIF2ALPHA Kinase 4, E2AK4) in Complex with Compound 1 (Dovitinib), PDB code: 7qq6:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the GCN2 (EIF2ALPHA Kinase 4, E2AK4) in Complex with Compound 1 (Dovitinib)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of GCN2 (EIF2ALPHA Kinase 4, E2AK4) in Complex with Compound 1 (Dovitinib) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1701 b:73.3 occ:1.00 F22 A:38O1701 0.0 73.3 1.0 C21 A:38O1701 1.4 70.0 1.0 C23 A:38O1701 2.3 67.6 1.0 C20 A:38O1701 2.3 67.8 1.0 N19 A:38O1701 2.6 58.4 1.0 C18 A:38O1701 2.9 63.0 1.0 C24 A:38O1701 3.6 67.9 1.0 CG1 A:VAL604 3.6 79.4 1.0 CZ A:PHE855 3.6 61.2 1.0 C26 A:38O1701 3.6 65.4 1.0 CG2 A:VAL604 3.8 79.4 1.0 C25 A:38O1701 4.1 66.0 1.0 CB A:VAL604 4.2 80.0 1.0 C17 A:38O1701 4.2 63.3 1.0 CE1 A:PHE855 4.3 60.8 1.0 CE2 A:PHE855 4.3 62.8 1.0 OD1 A:ASP866 4.8 88.7 1.0 N27 A:38O1701 4.8 62.3 1.0 OD1 A:ASN853 4.8 74.0 1.0

Fluorine binding site 2 out of 4 in the GCN2 (EIF2ALPHA Kinase 4, E2AK4) in Complex with Compound 1 (Dovitinib)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of GCN2 (EIF2ALPHA Kinase 4, E2AK4) in Complex with Compound 1 (Dovitinib) within 5.0Å range: probe atom residue distance (Å) B Occ B:F1701 b:82.5 occ:1.00 F22 B:38O1701 0.0 82.5 1.0 C21 B:38O1701 1.4 80.4 1.0 C23 B:38O1701 2.3 77.0 1.0 C20 B:38O1701 2.3 79.5 1.0 N19 B:38O1701 2.6 72.6 1.0 C18 B:38O1701 2.9 77.2 1.0 CZ B:PHE855 3.6 65.7 1.0 C24 B:38O1701 3.6 76.4 1.0 C26 B:38O1701 3.6 76.5 1.0 CG2 B:VAL604 3.6 86.6 1.0 CG1 B:VAL604 3.7 86.5 1.0 CB B:VAL604 4.1 86.9 1.0 C25 B:38O1701 4.1 76.1 1.0 CE1 B:PHE855 4.2 66.5 1.0 C17 B:38O1701 4.2 80.1 1.0 OD1 B:ASN853 4.2 78.4 1.0 CE2 B:PHE855 4.4 67.3 1.0 OD1 B:ASP866 4.7 85.0 1.0 N27 B:38O1701 4.8 75.1 1.0

Fluorine binding site 3 out of 4 in the GCN2 (EIF2ALPHA Kinase 4, E2AK4) in Complex with Compound 1 (Dovitinib)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of GCN2 (EIF2ALPHA Kinase 4, E2AK4) in Complex with Compound 1 (Dovitinib) within 5.0Å range: probe atom residue distance (Å) B Occ C:F1701 b:80.8 occ:1.00 F22 C:38O1701 0.0 80.8 1.0 C21 C:38O1701 1.4 74.6 1.0 C23 C:38O1701 2.3 70.6 1.0 C20 C:38O1701 2.3 72.4 1.0 N19 C:38O1701 2.6 71.0 1.0 C18 C:38O1701 2.9 72.5 1.0 CZ C:PHE855 3.4 70.1 1.0 O C:HOH1805 3.4 91.4 1.0 C24 C:38O1701 3.6 70.0 1.0 C26 C:38O1701 3.6 69.3 1.0 CG1 C:VAL604 3.9 65.3 1.0 CG2 C:VAL604 4.0 66.1 1.0 CE2 C:PHE855 4.1 71.8 1.0 C25 C:38O1701 4.1 69.9 1.0 CE1 C:PHE855 4.2 70.3 1.0 C17 C:38O1701 4.2 74.7 1.0 O C:HOH1801 4.3 81.9 1.0 CB C:VAL604 4.4 66.0 1.0 OD1 C:ASP866 4.7 91.2 1.0 N27 C:38O1701 4.8 66.3 1.0

Fluorine binding site 4 out of 4 in the GCN2 (EIF2ALPHA Kinase 4, E2AK4) in Complex with Compound 1 (Dovitinib)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of GCN2 (EIF2ALPHA Kinase 4, E2AK4) in Complex with Compound 1 (Dovitinib) within 5.0Å range: probe atom residue distance (Å) B Occ D:F1701 b:79.7 occ:1.00 F22 D:38O1701 0.0 79.7 1.0 C21 D:38O1701 1.4 73.4 1.0 C23 D:38O1701 2.3 68.9 1.0 C20 D:38O1701 2.3 71.0 1.0 N19 D:38O1701 2.6 71.4 1.0 C18 D:38O1701 2.9 71.1 1.0 CZ D:PHE855 3.3 70.2 1.0 C24 D:38O1701 3.6 67.5 1.0 C26 D:38O1701 3.6 67.9 1.0 O D:HOH1803 3.7 80.5 1.0 CG2 D:VAL604 3.8 68.9 1.0 CE1 D:PHE855 4.0 70.7 1.0 CE2 D:PHE855 4.0 72.4 1.0 CG1 D:VAL604 4.0 68.6 1.0 C25 D:38O1701 4.1 66.8 1.0 C17 D:38O1701 4.2 72.3 1.0 CB D:VAL604 4.4 69.6 1.0 N27 D:38O1701 4.8 66.2 1.0 OD1 D:ASN853 4.9 77.3 1.0 OD1 D:ASP866 4.9 103.5 1.0

T.Maia De Oliveira, V.Korboukh, S.Caswell, J.J.Winter Holt, M.Lamb, A.W.Hird, R.Overman. The Structure of Human GCN2 Reveals A Parallel, Back-to-Back Kinase Dimer with A Plastic Dfg Activation Loop Motif. Biochem.J. V. 477 275 2020.
ISSN: ESSN 1470-8728
PubMed: 31868900
DOI: 10.1042/BCJ20190196