Chlorine 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:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the MALT1 in Complex with Compound 1 (pdb code 7paw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the MALT1 in Complex with Compound 1, PDB code: 7paw:

Chlorine binding site 1 out of 1 in the MALT1 in Complex with Compound 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of MALT1 in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl801 b:51.9 occ:1.00 CL28 B:6IT801 0.0 51.9 1.0 C6 B:6IT801 1.7 53.9 1.0 N22 B:6IT801 2.7 54.6 1.0 N20 B:6IT801 2.7 56.1 1.0 N21 B:6IT801 3.1 55.5 1.0 O B:LYS379 3.3 28.8 1.0 CG1 B:VAL344 3.5 39.7 1.0 CG1 B:VAL381 3.6 38.1 1.0 O B:ALA345 3.8 26.3 1.0 C4 B:6IT801 3.8 55.7 1.0 C B:LYS379 3.8 29.5 1.0 N19 B:6IT801 3.8 57.1 1.0 CB B:LYS379 4.0 30.7 1.0 N B:ALA345 4.1 27.5 1.0 CD1 B:TRP580 4.2 52.2 1.0 N B:VAL381 4.3 29.7 1.0 NE1 B:TRP580 4.3 50.9 1.0 CD2 B:LEU401 4.4 69.2 1.0 C9 B:6IT801 4.4 55.2 1.0 N B:VAL380 4.4 24.6 1.0 CB B:VAL344 4.4 38.3 1.0 C B:VAL380 4.4 31.3 1.0 CB B:VAL381 4.5 36.8 1.0 CA B:VAL344 4.5 33.3 1.0 C B:ALA345 4.5 27.8 1.0 CA B:VAL380 4.5 24.6 1.0 CA B:LYS379 4.6 28.3 1.0 CG2 B:VAL344 4.7 37.2 1.0 C B:VAL344 4.8 33.2 1.0 CA B:ALA345 5.0 25.3 1.0 CA B:VAL381 5.0 31.4 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