Fluorine in PDB 7paw: MALT1 in Complex with Compound 1

The structure of MALT1 in Complex with Compound 1, PDB code: 7paw was solved by H.Kack, L.Oster, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.31 / 2.19
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	52.45, 74.97, 106.87, 90, 93.87, 90
R / Rfree (%)	20 / 23.5

The structure of MALT1 in Complex with Compound 1 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the MALT1 in Complex with Compound 1 (pdb code 7paw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the MALT1 in Complex with Compound 1, PDB code: 7paw:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the MALT1 in Complex with Compound 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of MALT1 in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:47.0 occ:1.00 F25 B:6IT801 0.0 47.0 1.0 C16 B:6IT801 1.4 49.7 1.0 F27 B:6IT801 2.1 48.9 1.0 F26 B:6IT801 2.2 52.5 1.0 C5 B:6IT801 2.3 53.0 1.0 N18 B:6IT801 2.8 53.6 1.0 O B:GLU390 3.2 46.4 1.0 CB B:ALA394 3.3 46.4 1.0 N17 B:6IT801 3.4 55.3 1.0 CD1 B:LEU386 3.6 26.9 1.0 CD1 B:LEU383 3.6 28.8 1.0 C B:GLU390 3.7 45.5 1.0 CD2 B:LEU386 3.8 27.6 1.0 CB B:GLU390 3.9 43.8 1.0 C3 B:6IT801 4.0 53.2 1.0 CA B:GLU390 4.1 43.0 1.0 CA B:ALA394 4.2 46.2 1.0 N B:ALA394 4.3 47.7 1.0 CG B:LEU386 4.3 28.7 1.0 C2 B:6IT801 4.4 56.4 1.0 CG B:GLU390 4.6 48.0 1.0 CG B:LEU383 4.6 29.7 1.0 N B:MET391 4.6 39.8 1.0 CD2 B:LEU383 4.7 30.5 1.0 C1 B:6IT801 4.8 54.4 1.0 C14 B:6IT801 4.9 50.8 1.0 CB B:GLN676 4.9 43.4 1.0 CG B:GLN676 4.9 43.1 1.0

Fluorine binding site 2 out of 3 in the MALT1 in Complex with Compound 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of MALT1 in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:52.5 occ:1.00 F26 B:6IT801 0.0 52.5 1.0 C16 B:6IT801 1.4 49.7 1.0 F25 B:6IT801 2.2 47.0 1.0 F27 B:6IT801 2.2 48.9 1.0 C5 B:6IT801 2.3 53.0 1.0 N18 B:6IT801 2.8 53.6 1.0 CB B:GLN676 3.3 43.4 1.0 N17 B:6IT801 3.4 55.3 1.0 CD2 B:LEU383 3.9 30.5 1.0 CD1 B:LEU383 3.9 28.8 1.0 CG B:GLN676 3.9 43.1 1.0 SD B:MET717 4.0 98.7 1.0 C3 B:6IT801 4.1 53.2 1.0 CE B:MET717 4.2 95.2 1.0 CD2 B:LEU386 4.4 27.6 1.0 C2 B:6IT801 4.5 56.4 1.0 CG B:LEU383 4.5 29.7 1.0 CA B:GLN676 4.6 42.1 1.0 CG1 B:ILE712 4.7 43.1 1.0 C1 B:6IT801 4.8 54.4 1.0 C10 B:6IT801 4.8 50.6 1.0 CD B:GLN676 4.9 47.3 1.0 C14 B:6IT801 5.0 50.8 1.0 CB B:ALA394 5.0 46.4 1.0

Fluorine binding site 3 out of 3 in the MALT1 in Complex with Compound 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of MALT1 in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:48.9 occ:1.00 F27 B:6IT801 0.0 48.9 1.0 C16 B:6IT801 1.4 49.7 1.0 F25 B:6IT801 2.1 47.0 1.0 F26 B:6IT801 2.2 52.5 1.0 C5 B:6IT801 2.4 53.0 1.0 N17 B:6IT801 2.7 55.3 1.0 CB B:GLU390 3.2 43.8 1.0 CG B:GLU390 3.2 48.0 1.0 CA B:GLU390 3.5 43.0 1.0 CG B:GLN676 3.6 43.1 1.0 N18 B:6IT801 3.6 53.6 1.0 CB B:GLN676 3.6 43.4 1.0 O B:GLU390 3.9 46.4 1.0 C B:GLU390 4.0 45.5 1.0 C2 B:6IT801 4.1 56.4 1.0 CD B:GLU390 4.2 57.8 1.0 CD2 B:LEU386 4.3 27.6 1.0 C3 B:6IT801 4.7 53.2 1.0 OE1 B:GLU390 4.7 48.7 1.0 OE2 B:GLU390 4.8 45.6 1.0 O B:GLN676 4.8 50.3 1.0 N B:GLU390 4.9 45.1 1.0 CD B:GLN676 4.9 47.3 1.0 C1 B:6IT801 4.9 54.4 1.0 CA B:GLN676 4.9 42.1 1.0

S.Schiesser, P.Hajek, H.E.Pople, H.Kack, L.Oster, R.J.Cox. Discovery and Optimization of Cyclohexane-1,4-Diamines As Allosteric MALT1 Inhibitors. Eur.J.Med.Chem. V. 227 13925 2021.
ISSN: ISSN 0223-5234
PubMed: 34742013
DOI: 10.1016/J.EJMECH.2021.113925