Fluorine in PDB 6rsr: TBK1 in Complex with Compound 2

All present enzymatic activity of TBK1 in Complex with Compound 2:
2.7.11.1;

The structure of TBK1 in Complex with Compound 2, PDB code: 6rsr 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)	48.75 / 3.15
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	136.196, 136.196, 86.618, 90.00, 90.00, 120.00
R / Rfree (%)	28.1 / 30.7

The binding sites of Fluorine atom in the TBK1 in Complex with Compound 2 (pdb code 6rsr). 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 Compound 2, PDB code: 6rsr:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the TBK1 in Complex with Compound 2


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 Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F900 b:0.9 occ:1.00 F1 A:KHT900 0.0 0.9 1.0 C25 A:KHT900 1.4 0.6 1.0 F2 A:KHT900 2.2 0.0 1.0 F3 A:KHT900 2.2 0.1 1.0 C24 A:KHT900 2.4 0.5 1.0 H241 A:KHT900 2.5 0.7 1.0 HA A:ASP13 2.7 0.6 1.0 H242 A:KHT900 2.8 0.7 1.0 H A:ILE14 3.3 0.9 1.0 CA A:ASP13 3.6 0.5 1.0 C23 A:KHT900 3.7 1.0 1.0 O2 A:KHT900 3.9 0.3 1.0 N A:ILE14 3.9 0.8 1.0 O A:SER12 4.0 1.0 1.0 O A:ILE14 4.1 0.0 1.0 HB3 A:ASP13 4.2 0.8 1.0 C A:ASP13 4.2 0.0 1.0 HD23 A:LEU15 4.3 0.8 1.0 OD1 A:ASP13 4.3 0.4 1.0 CB A:ASP13 4.4 0.4 1.0 N A:ASP13 4.5 0.9 1.0 C A:SER12 4.6 0.8 1.0 HG22 A:ILE14 4.7 0.2 1.0 CG A:ASP13 4.7 0.3 1.0 H211 A:KHT900 4.9 0.3 1.0 HD21 A:LEU15 4.9 0.8 1.0 C A:ILE14 4.9 0.5 1.0 CD2 A:LEU15 5.0 0.2 1.0

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


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 Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F900 b:0.0 occ:1.00 F2 A:KHT900 0.0 0.0 1.0 C25 A:KHT900 1.3 0.6 1.0 F3 A:KHT900 2.2 0.1 1.0 F1 A:KHT900 2.2 0.9 1.0 O2 A:KHT900 2.2 0.3 1.0 C24 A:KHT900 2.4 0.5 1.0 HA A:ASP13 2.5 0.6 1.0 HB3 A:ASP13 2.6 0.8 1.0 C23 A:KHT900 2.7 1.0 1.0 H241 A:KHT900 2.8 0.7 1.0 HD23 A:LEU15 3.2 0.8 1.0 CA A:ASP13 3.2 0.5 1.0 H242 A:KHT900 3.2 0.7 1.0 HD21 A:LEU15 3.3 0.8 1.0 CB A:ASP13 3.3 0.4 1.0 HB3 A:ARG25 3.4 0.0 1.0 HD2 A:ARG25 3.5 0.8 1.0 C A:ASP13 3.6 0.0 1.0 H A:ILE14 3.6 0.9 1.0 CD2 A:LEU15 3.7 0.2 1.0 HB2 A:ARG25 3.7 0.0 1.0 N A:ILE14 3.8 0.8 1.0 HD3 A:ARG25 3.8 0.8 1.0 HH11 A:ARG25 3.9 0.1 1.0 CG A:ASP13 3.9 0.3 1.0 CB A:ARG25 4.0 0.9 1.0 CD A:ARG25 4.1 0.9 1.0 HB2 A:ASP13 4.1 0.8 1.0 N7 A:KHT900 4.1 0.7 1.0 OD1 A:ASP13 4.1 0.4 1.0 HD22 A:LEU15 4.2 0.8 1.0 O A:ILE14 4.2 0.0 1.0 O A:ASP13 4.3 0.0 1.0 H A:ARG25 4.5 0.5 1.0 N A:ASP13 4.5 0.9 1.0 H202 A:KHT900 4.6 0.8 1.0 C A:ILE14 4.6 0.5 1.0 HG A:LEU15 4.7 0.3 1.0 CG A:ARG25 4.7 98.5 1.0 OD2 A:ASP13 4.7 0.5 1.0 NH1 A:ARG25 4.8 0.8 1.0 CG A:LEU15 4.8 0.4 1.0 CA A:ILE14 4.8 0.2 1.0 H211 A:KHT900 4.8 0.3 1.0 O A:SER12 4.9 1.0 1.0 C20 A:KHT900 4.9 0.6 1.0 H A:ASP13 5.0 0.2 1.0

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


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 Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F900 b:0.1 occ:1.00 F3 A:KHT900 0.0 0.1 1.0 C25 A:KHT900 1.4 0.6 1.0 F2 A:KHT900 2.2 0.0 1.0 F1 A:KHT900 2.2 0.9 1.0 C24 A:KHT900 2.4 0.5 1.0 H242 A:KHT900 2.5 0.7 1.0 C23 A:KHT900 3.2 1.0 1.0 O2 A:KHT900 3.2 0.3 1.0 H241 A:KHT900 3.2 0.7 1.0 HA A:ASP13 3.3 0.6 1.0 HH11 A:ARG25 3.4 0.1 1.0 OD1 A:ASP13 3.6 0.4 1.0 HB3 A:ASP13 3.7 0.8 1.0 CG A:ASP13 3.9 0.3 1.0 HD3 A:ARG25 4.1 0.8 1.0 CB A:ASP13 4.1 0.4 1.0 CA A:ASP13 4.1 0.5 1.0 NH1 A:ARG25 4.1 0.8 1.0 HD2 A:ARG25 4.2 0.8 1.0 HH12 A:ARG25 4.3 0.1 1.0 N7 A:KHT900 4.5 0.7 1.0 CD A:ARG25 4.6 0.9 1.0 OD2 A:ASP13 4.6 0.5 1.0 H211 A:KHT900 4.8 0.3 1.0 HB3 A:ARG25 4.9 0.0 1.0 N A:ASP13 5.0 0.9 1.0 H A:ILE14 5.0 0.9 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.Wengner. Discovery of Bay-985 A Highly Selective TBK1/Ikk Epsilon Inhibitor. J.Med.Chem. 2019.
ISSN: ISSN 0022-2623
PubMed: 31859507
DOI: 10.1021/ACS.JMEDCHEM.9B01460