Fluorine in PDB 6rsu: TBK1 in Complex with Inhibitor Compound 35

All present enzymatic activity of TBK1 in Complex with Inhibitor Compound 35:
2.7.11.1;

The structure of TBK1 in Complex with Inhibitor Compound 35, PDB code: 6rsu was solved by D.Panne, R.C.Hillig, S.Rengachari, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.90 / 2.75
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	136.562, 136.562, 87.251, 90.00, 90.00, 120.00
R / Rfree (%)	28.9 / 35.1

The binding sites of Fluorine atom in the TBK1 in Complex with Inhibitor Compound 35 (pdb code 6rsu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the TBK1 in Complex with Inhibitor Compound 35, PDB code: 6rsu:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the TBK1 in Complex with Inhibitor Compound 35


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of TBK1 in Complex with Inhibitor Compound 35 within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:76.3 occ:1.00 F15 A:KJB701 0.0 76.3 1.0 C14 A:KJB701 1.3 83.2 1.0 F16 A:KJB701 2.1 80.2 1.0 F17 A:KJB701 2.1 85.5 1.0 HA A:ASP13 2.3 0.3 1.0 C13 A:KJB701 2.4 90.9 1.0 H A:ILE14 3.0 0.4 1.0 CA A:ASP13 3.1 85.6 1.0 HB3 A:ASP13 3.3 95.6 1.0 N A:ILE14 3.5 89.0 1.0 C11 A:KJB701 3.7 98.6 1.0 CB A:ASP13 3.7 76.7 1.0 C A:ASP13 3.7 82.8 1.0 O A:ILE14 3.9 94.9 1.0 HD23 A:LEU15 3.9 86.1 1.0 O12 A:KJB701 4.0 0.6 1.0 O A:SER12 4.1 97.2 1.0 OD1 A:ASP13 4.1 0.6 1.0 CG A:ASP13 4.2 84.7 1.0 N A:ASP13 4.2 87.0 1.0 HG13 A:ILE14 4.3 0.8 1.0 HD21 A:LEU15 4.4 86.1 1.0 CD2 A:LEU15 4.5 68.8 1.0 HB2 A:ASP13 4.5 95.6 1.0 O A:ASP13 4.6 73.9 1.0 C A:ILE14 4.6 80.1 1.0 C A:SER12 4.6 93.7 1.0 HG12 A:ILE14 4.7 0.8 1.0 CA A:ILE14 4.7 78.8 1.0 N10 A:KJB701 4.8 75.7 1.0 HD22 A:LEU15 4.8 86.1 1.0 HB3 A:ARG25 4.8 93.8 1.0 H A:ASP13 4.8 1.0 1.0 HD2 A:ARG25 4.9 98.5 1.0 CG1 A:ILE14 4.9 99.4 1.0

Fluorine binding site 2 out of 3 in the TBK1 in Complex with Inhibitor Compound 35


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of TBK1 in Complex with Inhibitor Compound 35 within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:80.2 occ:1.00 F16 A:KJB701 0.0 80.2 1.0 C14 A:KJB701 1.3 83.2 1.0 F17 A:KJB701 2.0 85.5 1.0 F15 A:KJB701 2.1 76.3 1.0 C13 A:KJB701 2.3 90.9 1.0 O12 A:KJB701 2.6 0.6 1.0 C11 A:KJB701 2.8 98.6 1.0 HB3 A:ASP13 2.8 95.6 1.0 HD2 A:ARG25 3.0 98.5 1.0 HH11 A:ARG25 3.2 86.8 1.0 HA A:ASP13 3.3 0.3 1.0 CB A:ASP13 3.6 76.7 1.0 CG A:ASP13 3.8 84.7 1.0 CD A:ARG25 3.9 79.1 1.0 HB3 A:ARG25 3.9 93.8 1.0 CA A:ASP13 3.9 85.6 1.0 HD3 A:ARG25 3.9 98.5 1.0 NH1 A:ARG25 4.0 69.3 1.0 N10 A:KJB701 4.0 75.7 1.0 OD1 A:ASP13 4.0 0.6 1.0 HB2 A:ARG25 4.1 93.8 1.0 HD21 A:LEU15 4.1 86.1 1.0 OD2 A:ASP13 4.4 61.9 1.0 HH12 A:ARG25 4.4 86.8 1.0 CB A:ARG25 4.4 75.2 1.0 HB2 A:ASP13 4.4 95.6 1.0 HD23 A:LEU15 4.5 86.1 1.0 CD2 A:LEU15 4.7 68.8 1.0 CG A:ARG25 4.7 71.8 1.0 C A:ASP13 4.7 82.8 1.0 H A:ILE14 4.8 0.4 1.0 NE A:ARG25 4.8 79.1 1.0 C9 A:KJB701 4.8 74.0 1.0 HD22 A:LEU15 4.8 86.1 1.0 CZ A:ARG25 4.9 74.9 1.0 C18 A:KJB701 4.9 62.0 1.0

Fluorine binding site 3 out of 3 in the TBK1 in Complex with Inhibitor Compound 35


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of TBK1 in Complex with Inhibitor Compound 35 within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:85.5 occ:1.00 F17 A:KJB701 0.0 85.5 1.0 C14 A:KJB701 1.3 83.2 1.0 F16 A:KJB701 2.0 80.2 1.0 F15 A:KJB701 2.1 76.3 1.0 HD21 A:LEU15 2.3 86.1 1.0 C13 A:KJB701 2.4 90.9 1.0 HD23 A:LEU15 2.5 86.1 1.0 O12 A:KJB701 2.5 0.6 1.0 HB3 A:ASP13 2.6 95.6 1.0 C11 A:KJB701 2.7 98.6 1.0 CD2 A:LEU15 2.8 68.8 1.0 HB2 A:ARG25 3.0 93.8 1.0 HA A:ASP13 3.1 0.3 1.0 HB3 A:ARG25 3.1 93.8 1.0 HD22 A:LEU15 3.1 86.1 1.0 CB A:ASP13 3.4 76.7 1.0 HD2 A:ARG25 3.4 98.5 1.0 CA A:ASP13 3.5 85.6 1.0 CB A:ARG25 3.5 75.2 1.0 C A:ASP13 3.6 82.8 1.0 H A:ILE14 3.6 0.4 1.0 N A:ILE14 3.7 89.0 1.0 O A:ILE14 3.8 94.9 1.0 H A:ARG25 3.8 81.6 1.0 O A:ASP13 3.9 73.9 1.0 N10 A:KJB701 4.0 75.7 1.0 HB2 A:ASP13 4.0 95.6 1.0 HG A:LEU15 4.0 65.2 1.0 CG A:LEU15 4.1 51.3 1.0 HH11 A:ARG25 4.1 86.8 1.0 CD A:ARG25 4.2 79.1 1.0 C A:ILE14 4.2 80.1 1.0 CG A:ASP13 4.4 84.7 1.0 CG A:ARG25 4.4 71.8 1.0 HD3 A:ARG25 4.4 98.5 1.0 N A:ARG25 4.5 65.0 1.0 CA A:ILE14 4.6 78.8 1.0 HD11 A:LEU15 4.7 77.5 1.0 CA A:ARG25 4.7 73.2 1.0 HG3 A:ARG25 4.7 89.8 1.0 HA A:LEU15 4.8 90.5 1.0 OD1 A:ASP13 4.8 0.6 1.0 C9 A:KJB701 4.9 74.0 1.0 C18 A:KJB701 4.9 62.0 1.0 N A:LEU15 4.9 84.1 1.0 N A:ASP13 4.9 87.0 1.0 CD1 A:LEU15 5.0 61.6 1.0 NH1 A:ARG25 5.0 69.3 1.0 HA A:ILE14 5.0 98.1 1.0

J.Lefranc, V.K.Schulze, R.C.Hillig, H.Briem, F.Prinz, A.Mengel, T.Heinrich, J.Balint, S.Rengachari, H.Irlbacher, D.Stockigt, U.Bomer, B.Bader, S.N.Gradl, C.F.Nising, F.Von Nussbaum, D.Mumberg, D.Panne, A.M.Wengner. Discovery of Bay-985, A Highly Selective TBK1/Ikk Epsilon Inhibitor. J.Med.Chem. V. 63 601 2020.
ISSN: ISSN 0022-2623
PubMed: 31859507
DOI: 10.1021/ACS.JMEDCHEM.9B01460