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

The structure of MALT1 in Complex with Compound 1, PDB code: 7pav 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)	53.62 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	52.512, 75.103, 107.521, 90, 94.16, 90
R / Rfree (%)	20.9 / 25.6

The binding sites of Fluorine atom in the MALT1 in Complex with Compound 1 (pdb code 7pav). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the MALT1 in Complex with Compound 1, PDB code: 7pav:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 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:62.4 occ:1.00 F23 B:6IO801 0.0 62.4 1.0 C15 B:6IO801 1.4 62.6 1.0 F25 B:6IO801 2.2 62.5 1.0 F24 B:6IO801 2.2 62.2 1.0 C7 B:6IO801 2.4 63.5 1.0 CB B:GLN676 3.0 43.1 1.0 N19 B:6IO801 3.0 64.0 1.0 N17 B:6IO801 3.2 64.2 1.0 CG B:GLN676 3.7 44.2 1.0 CD1 B:LEU383 4.1 23.5 1.0 C5 B:6IO801 4.2 64.6 1.0 CA B:GLN676 4.3 42.2 1.0 CD2 B:LEU383 4.3 24.3 1.0 CD2 B:LEU386 4.3 29.1 1.0 C3 B:6IO801 4.4 64.5 1.0 CD B:GLN676 4.6 46.1 1.0 CB B:GLU390 4.8 40.0 1.0 CG2 B:ILE712 4.8 43.5 1.0 SD B:MET717 4.8 84.1 1.0 C1 B:6IO801 4.8 64.7 1.0 O B:GLU390 4.8 40.4 1.0 CG B:LEU383 4.9 23.9 1.0 OE1 B:GLN676 5.0 47.2 1.0 CG B:GLU390 5.0 42.7 1.0

Fluorine binding site 2 out of 6 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:62.2 occ:1.00 F24 B:6IO801 0.0 62.2 1.0 C15 B:6IO801 1.4 62.6 1.0 F25 B:6IO801 2.1 62.5 1.0 F23 B:6IO801 2.2 62.4 1.0 C7 B:6IO801 2.4 63.5 1.0 N19 B:6IO801 2.7 64.0 1.0 O B:GLU390 2.9 40.4 1.0 CB B:ALA394 3.2 48.6 1.0 N17 B:6IO801 3.5 64.2 1.0 CD1 B:LEU383 3.6 23.5 1.0 C B:GLU390 3.6 40.0 1.0 CD1 B:LEU386 3.8 29.9 1.0 CD2 B:LEU386 3.8 29.1 1.0 CB B:GLU390 3.9 40.0 1.0 CA B:ALA394 3.9 49.0 1.0 N B:ALA394 4.0 48.6 1.0 C5 B:6IO801 4.0 64.6 1.0 CA B:GLU390 4.1 39.1 1.0 CG B:LEU386 4.4 29.3 1.0 C3 B:6IO801 4.5 64.5 1.0 N B:MET391 4.6 40.3 1.0 CG B:GLU390 4.7 42.7 1.0 CG B:LEU383 4.8 23.9 1.0 C1 B:6IO801 4.8 64.7 1.0 CB B:GLN676 4.8 43.1 1.0 C B:ASN393 4.8 48.1 1.0 CD2 B:LEU383 4.9 24.3 1.0 C13 B:6IO801 4.9 64.6 1.0 CG B:GLN676 5.0 44.2 1.0

Fluorine binding site 3 out of 6 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:62.5 occ:1.00 F25 B:6IO801 0.0 62.5 1.0 C15 B:6IO801 1.4 62.6 1.0 F24 B:6IO801 2.1 62.2 1.0 F23 B:6IO801 2.2 62.4 1.0 C7 B:6IO801 2.4 63.5 1.0 N17 B:6IO801 2.7 64.2 1.0 CB B:GLU390 3.1 40.0 1.0 CG B:GLU390 3.2 42.7 1.0 CA B:GLU390 3.3 39.1 1.0 O B:GLU390 3.4 40.4 1.0 N19 B:6IO801 3.6 64.0 1.0 CB B:GLN676 3.7 43.1 1.0 C B:GLU390 3.8 40.0 1.0 CG B:GLN676 3.8 44.2 1.0 C3 B:6IO801 4.0 64.5 1.0 CD B:GLU390 4.3 47.3 1.0 CD2 B:LEU386 4.5 29.1 1.0 C5 B:6IO801 4.7 64.6 1.0 N B:GLU390 4.7 39.2 1.0 CB B:ASN393 4.8 48.1 1.0 OE1 B:GLU390 4.8 46.0 1.0 C1 B:6IO801 4.9 64.7 1.0 OE2 B:GLU390 4.9 51.2 1.0 CA B:GLN676 5.0 42.2 1.0 N B:MET391 5.0 40.3 1.0

Fluorine binding site 4 out of 6 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 4 of MALT1 in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:66.8 occ:1.00 F26 B:6IO801 0.0 66.8 1.0 C16 B:6IO801 1.4 66.8 1.0 F27 B:6IO801 2.2 66.7 1.0 F28 B:6IO801 2.2 66.9 1.0 C8 B:6IO801 2.3 66.9 1.0 N20 B:6IO801 3.0 66.9 1.0 CG2 B:VAL381 3.2 32.1 1.0 N18 B:6IO801 3.2 67.0 1.0 CD1 B:TRP580 3.3 55.0 1.0 O B:LYS379 3.4 31.6 1.0 NE1 B:TRP580 3.6 55.1 1.0 C B:LYS379 3.6 31.5 1.0 CB B:LYS379 3.7 34.1 1.0 N B:VAL380 4.0 30.5 1.0 C B:VAL380 4.1 30.5 1.0 N B:VAL381 4.1 30.0 1.0 CG B:TRP580 4.2 54.5 1.0 C6 B:6IO801 4.2 66.7 1.0 CA B:LYS379 4.3 32.8 1.0 CA B:VAL380 4.3 30.1 1.0 CB B:VAL381 4.3 31.5 1.0 C4 B:6IO801 4.3 67.0 1.0 O B:ALA345 4.3 25.5 1.0 O B:VAL380 4.5 30.8 1.0 CE2 B:TRP580 4.6 55.2 1.0 CA B:VAL381 4.7 30.1 1.0 CB B:VAL344 4.8 32.6 1.0 C2 B:6IO801 4.8 66.9 1.0 CD2 B:TRP580 4.9 54.4 1.0 N B:ALA345 4.9 27.8 1.0 CB B:TRP580 4.9 54.8 1.0 CG B:LYS379 5.0 38.1 1.0

Fluorine binding site 5 out of 6 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 5 of MALT1 in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:66.7 occ:1.00 F27 B:6IO801 0.0 66.7 1.0 C16 B:6IO801 1.4 66.8 1.0 F26 B:6IO801 2.2 66.8 1.0 F28 B:6IO801 2.2 66.9 1.0 C8 B:6IO801 2.4 66.9 1.0 N20 B:6IO801 2.7 66.9 1.0 N18 B:6IO801 3.5 67.0 1.0 CD1 B:LEU401 3.5 71.8 1.0 CG2 B:VAL381 3.7 32.1 1.0 C6 B:6IO801 4.0 66.7 1.0 CD1 B:PHE398 4.0 54.2 1.0 CB B:VAL344 4.2 32.6 1.0 O B:ALA345 4.2 25.5 1.0 O B:LYS379 4.4 31.6 1.0 CE1 B:PHE398 4.5 54.2 1.0 CB B:VAL381 4.5 31.5 1.0 C4 B:6IO801 4.5 67.0 1.0 C14 B:6IO801 4.7 65.3 1.0 N B:ALA345 4.7 27.8 1.0 CG2 B:VAL344 4.7 33.6 1.0 CG B:LEU401 4.8 71.0 1.0 C B:ALA345 4.8 25.2 1.0 C2 B:6IO801 4.8 66.9 1.0 CG1 B:VAL344 4.8 32.8 1.0 C12 B:6IO801 4.9 64.8 1.0 N22 B:6IO801 4.9 66.0 1.0 CB B:LEU401 4.9 69.3 1.0 N B:VAL381 5.0 30.0 1.0 CA B:VAL344 5.0 31.9 1.0

Fluorine binding site 6 out of 6 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 6 of MALT1 in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:66.9 occ:1.00 F28 B:6IO801 0.0 66.9 1.0 C16 B:6IO801 1.4 66.8 1.0 F27 B:6IO801 2.2 66.7 1.0 F26 B:6IO801 2.2 66.8 1.0 C8 B:6IO801 2.4 66.9 1.0 N18 B:6IO801 2.7 67.0 1.0 CB B:VAL344 3.2 32.6 1.0 CG1 B:VAL344 3.3 32.8 1.0 N20 B:6IO801 3.6 66.9 1.0 CB B:LYS379 3.7 34.1 1.0 O B:LYS379 3.9 31.6 1.0 C4 B:6IO801 4.0 67.0 1.0 CA B:VAL344 4.1 31.9 1.0 CG2 B:VAL344 4.3 33.6 1.0 CD1 B:LEU401 4.3 71.8 1.0 CD B:LYS379 4.4 42.8 1.0 C B:LYS379 4.5 31.5 1.0 C6 B:6IO801 4.7 66.7 1.0 CD1 B:TRP580 4.7 55.0 1.0 CG B:LYS379 4.7 38.1 1.0 CA B:LYS379 4.7 32.8 1.0 N B:ALA345 4.8 27.8 1.0 CB B:LEU401 4.9 69.3 1.0 C B:VAL344 4.9 30.1 1.0 C2 B:6IO801 4.9 66.9 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