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

Enzymatic activity of TBK1 in Complex with Compound 2

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

Protein crystallography data

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

Fluorine Binding Sites:

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 6rsr

Go back to Fluorine Binding Sites List in 6rsr
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 6rsr

Go back to Fluorine Binding Sites List in 6rsr
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 6rsr

Go back to Fluorine Binding Sites List in 6rsr
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

Reference:

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
Page generated: Sun Dec 13 13:10:14 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy