Fluorine in PDB 7a41: MALT1 in Complex with A Nvs-MALT1 Chemical Probe

The structure of MALT1 in Complex with A Nvs-MALT1 Chemical Probe, PDB code: 7a41 was solved by M.Renatus, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.56 / 2.13
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	64.210, 106.570, 73.680, 90.00, 111.84, 90.00
R / Rfree (%)	20 / 23

The structure of MALT1 in Complex with A Nvs-MALT1 Chemical Probe also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the MALT1 in Complex with A Nvs-MALT1 Chemical Probe (pdb code 7a41). 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 A Nvs-MALT1 Chemical Probe, PDB code: 7a41:
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 A Nvs-MALT1 Chemical Probe


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 A Nvs-MALT1 Chemical Probe within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:47.8 occ:1.00 F25 A:QYQ801 0.0 47.8 1.0 C24 A:QYQ801 1.3 47.3 1.0 F27 A:QYQ801 2.1 46.2 1.0 F26 A:QYQ801 2.2 47.5 1.0 C1 A:QYQ801 2.3 48.0 1.0 N20 A:QYQ801 2.8 50.9 1.0 CB A:GLU390 3.1 35.0 1.0 C29 A:QYQ801 3.2 54.1 1.0 O30 A:QYQ801 3.3 53.6 1.0 CG A:GLU390 3.3 34.5 1.0 CB A:GLN676 3.4 35.7 1.0 CG A:GLN676 3.4 36.1 1.0 CA A:GLU390 3.6 36.0 1.0 C28 A:QYQ801 3.7 50.8 1.0 C17 A:QYQ801 3.7 46.5 1.0 O A:GLU390 3.8 36.5 1.0 C A:GLU390 4.0 36.2 1.0 CD2 A:LEU386 4.1 28.0 1.0 CD A:GLU390 4.1 35.7 1.0 C18 A:QYQ801 4.3 46.0 1.0 C31 A:QYQ801 4.4 57.3 1.0 C36 A:QYQ801 4.5 58.8 1.0 OE1 A:GLU390 4.6 34.5 1.0 CD A:GLN676 4.6 37.6 1.0 CD1 A:LEU386 4.7 28.9 1.0 CA A:GLN676 4.8 36.1 1.0 OE2 A:GLU390 4.8 34.3 1.0 C16 A:QYQ801 4.9 45.5 1.0 CG A:LEU386 5.0 28.6 1.0 N A:GLU390 5.0 36.8 1.0

Fluorine binding site 2 out of 6 in the MALT1 in Complex with A Nvs-MALT1 Chemical Probe


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 A Nvs-MALT1 Chemical Probe within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:47.5 occ:1.00 F26 A:QYQ801 0.0 47.5 1.0 C24 A:QYQ801 1.4 47.3 1.0 F25 A:QYQ801 2.2 47.8 1.0 F27 A:QYQ801 2.2 46.2 1.0 C1 A:QYQ801 2.4 48.0 1.0 C18 A:QYQ801 3.1 46.0 1.0 C17 A:QYQ801 3.1 46.5 1.0 O A:GLU390 3.1 36.5 1.0 CD1 A:LEU386 3.3 28.9 1.0 CB A:ALA394 3.4 34.6 1.0 CD1 A:LEU383 3.5 32.8 1.0 N20 A:QYQ801 3.7 50.9 1.0 C A:GLU390 3.7 36.2 1.0 CD2 A:LEU386 3.8 28.0 1.0 CB A:GLU390 3.9 35.0 1.0 CG A:LEU386 4.1 28.6 1.0 CA A:GLU390 4.2 36.0 1.0 CA A:ALA394 4.3 34.8 1.0 N A:ALA394 4.4 35.0 1.0 C19 A:QYQ801 4.4 45.1 1.0 C16 A:QYQ801 4.4 45.5 1.0 O30 A:QYQ801 4.5 53.6 1.0 C29 A:QYQ801 4.5 54.1 1.0 C28 A:QYQ801 4.6 50.8 1.0 CG A:LEU383 4.6 32.1 1.0 N A:MET391 4.6 35.4 1.0 CG A:GLU390 4.8 34.5 1.0 CD2 A:LEU383 4.8 31.6 1.0 CB A:GLN676 4.9 35.7 1.0 CB A:LEU386 4.9 28.7 1.0 CG A:GLN676 5.0 36.1 1.0

Fluorine binding site 3 out of 6 in the MALT1 in Complex with A Nvs-MALT1 Chemical Probe


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 A Nvs-MALT1 Chemical Probe within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:46.2 occ:1.00 F27 A:QYQ801 0.0 46.2 1.0 C24 A:QYQ801 1.4 47.3 1.0 F25 A:QYQ801 2.1 47.8 1.0 F26 A:QYQ801 2.2 47.5 1.0 C1 A:QYQ801 2.4 48.0 1.0 N20 A:QYQ801 3.0 50.9 1.0 C18 A:QYQ801 3.1 46.0 1.0 C17 A:QYQ801 3.1 46.5 1.0 C28 A:QYQ801 3.2 50.8 1.0 CB A:GLN676 3.3 35.7 1.0 CG1 A:ILE712 3.7 39.8 1.0 CD1 A:LEU383 3.9 32.8 1.0 CG A:GLN676 3.9 36.1 1.0 CD2 A:LEU383 4.0 31.6 1.0 C29 A:QYQ801 4.1 54.1 1.0 CG2 A:ILE712 4.3 36.7 1.0 C19 A:QYQ801 4.4 45.1 1.0 C16 A:QYQ801 4.4 45.5 1.0 CD2 A:LEU386 4.4 28.0 1.0 CD1 A:ILE712 4.5 41.6 1.0 CA A:GLN676 4.5 36.1 1.0 CG A:LEU383 4.5 32.1 1.0 CB A:ILE712 4.6 38.1 1.0 O30 A:QYQ801 4.7 53.6 1.0 CD A:GLN676 4.9 37.6 1.0 CD1 A:LEU386 4.9 28.9 1.0

Fluorine binding site 4 out of 6 in the MALT1 in Complex with A Nvs-MALT1 Chemical Probe


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 A Nvs-MALT1 Chemical Probe within 5.0Å range: probe atom residue distance (Å) B Occ B:F802 b:50.1 occ:1.00 F25 B:QYQ802 0.0 50.1 1.0 C24 B:QYQ802 1.3 50.9 1.0 F27 B:QYQ802 2.2 50.7 1.0 F26 B:QYQ802 2.2 51.7 1.0 C1 B:QYQ802 2.4 51.2 1.0 N20 B:QYQ802 2.9 53.8 1.0 CB B:GLU390 3.1 39.2 1.0 O30 B:QYQ802 3.1 55.6 1.0 C29 B:QYQ802 3.2 56.0 1.0 CG B:GLU390 3.2 40.9 1.0 CG B:GLN676 3.4 40.5 1.0 CB B:GLN676 3.4 41.0 1.0 CA B:GLU390 3.6 39.6 1.0 O B:GLU390 3.7 38.7 1.0 C17 B:QYQ802 3.8 49.1 1.0 C28 B:QYQ802 3.9 53.6 1.0 C B:GLU390 4.0 39.0 1.0 CD B:GLU390 4.1 44.9 1.0 CD2 B:LEU386 4.1 36.9 1.0 C18 B:QYQ802 4.3 48.0 1.0 C36 B:QYQ802 4.4 60.0 1.0 C31 B:QYQ802 4.4 58.6 1.0 CD B:GLN676 4.5 39.8 1.0 OE1 B:GLU390 4.5 44.1 1.0 OE2 B:GLU390 4.7 45.8 1.0 CA B:GLN676 4.8 40.7 1.0 CD1 B:LEU386 4.9 38.1 1.0 C16 B:QYQ802 4.9 47.9 1.0 N B:GLU390 4.9 40.7 1.0

Fluorine binding site 5 out of 6 in the MALT1 in Complex with A Nvs-MALT1 Chemical Probe


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 A Nvs-MALT1 Chemical Probe within 5.0Å range: probe atom residue distance (Å) B Occ B:F802 b:51.7 occ:1.00 F26 B:QYQ802 0.0 51.7 1.0 C24 B:QYQ802 1.4 50.9 1.0 F25 B:QYQ802 2.2 50.1 1.0 F27 B:QYQ802 2.2 50.7 1.0 C1 B:QYQ802 2.4 51.2 1.0 C18 B:QYQ802 3.0 48.0 1.0 C17 B:QYQ802 3.0 49.1 1.0 O B:GLU390 3.1 38.7 1.0 CB B:ALA394 3.4 39.2 1.0 CD1 B:LEU386 3.5 38.1 1.0 CD1 B:LEU383 3.7 36.2 1.0 C B:GLU390 3.7 39.0 1.0 N20 B:QYQ802 3.7 53.8 1.0 CD2 B:LEU386 3.8 36.9 1.0 CB B:GLU390 4.0 39.2 1.0 CA B:GLU390 4.2 39.6 1.0 CA B:ALA394 4.2 39.9 1.0 N B:ALA394 4.3 40.3 1.0 CG B:LEU386 4.3 37.7 1.0 C19 B:QYQ802 4.3 46.6 1.0 C16 B:QYQ802 4.3 47.9 1.0 O30 B:QYQ802 4.4 55.6 1.0 C29 B:QYQ802 4.5 56.0 1.0 C28 B:QYQ802 4.6 53.6 1.0 N B:MET391 4.7 38.8 1.0 CG B:LEU383 4.7 35.5 1.0 CG B:GLU390 4.8 40.9 1.0 CB B:GLN676 4.9 41.0 1.0 CD2 B:LEU383 4.9 35.5 1.0 CG B:GLN676 5.0 40.5 1.0

Fluorine binding site 6 out of 6 in the MALT1 in Complex with A Nvs-MALT1 Chemical Probe


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 A Nvs-MALT1 Chemical Probe within 5.0Å range: probe atom residue distance (Å) B Occ B:F802 b:50.7 occ:1.00 F27 B:QYQ802 0.0 50.7 1.0 C24 B:QYQ802 1.4 50.9 1.0 F25 B:QYQ802 2.2 50.1 1.0 F26 B:QYQ802 2.2 51.7 1.0 C1 B:QYQ802 2.4 51.2 1.0 N20 B:QYQ802 3.0 53.8 1.0 C18 B:QYQ802 3.1 48.0 1.0 C17 B:QYQ802 3.1 49.1 1.0 CB B:GLN676 3.2 41.0 1.0 C28 B:QYQ802 3.3 53.6 1.0 CG1 B:ILE712 3.6 39.0 1.0 CG B:GLN676 3.9 40.5 1.0 CD1 B:LEU383 4.0 36.2 1.0 C29 B:QYQ802 4.1 56.0 1.0 CD2 B:LEU383 4.1 35.5 1.0 CG2 B:ILE712 4.3 38.5 1.0 C19 B:QYQ802 4.3 46.6 1.0 C16 B:QYQ802 4.4 47.9 1.0 CD2 B:LEU386 4.5 36.9 1.0 CA B:GLN676 4.5 40.7 1.0 O30 B:QYQ802 4.5 55.6 1.0 CB B:ILE712 4.5 38.1 1.0 CD1 B:ILE712 4.6 39.4 1.0 CG B:LEU383 4.6 35.5 1.0 CD B:GLN676 4.8 39.8 1.0

M.Renatus, M.Renatus. N/A N/A.