Chlorine in PDB 7ak0: Human MALT1(329-729) in Complex with A Chromane Urea Containing Inhibitor

The structure of Human MALT1(329-729) in Complex with A Chromane Urea Containing Inhibitor, PDB code: 7ak0 was solved by M.Renatus, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	68.35 / 2.32
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.250, 104.824, 73.284, 90.00, 111.14, 90.00
R / Rfree (%)	18.2 / 22

The structure of Human MALT1(329-729) in Complex with A Chromane Urea Containing Inhibitor also contains other interesting chemical elements:

Bromine

(Br)

2 atoms

The binding sites of Chlorine atom in the Human MALT1(329-729) in Complex with A Chromane Urea Containing Inhibitor (pdb code 7ak0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human MALT1(329-729) in Complex with A Chromane Urea Containing Inhibitor, PDB code: 7ak0:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human MALT1(329-729) in Complex with A Chromane Urea Containing Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human MALT1(329-729) in Complex with A Chromane Urea Containing Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:42.6 occ:1.00 CL2 A:RJK801 0.0 42.6 1.0 C18 A:RJK801 1.7 40.5 1.0 C17 A:RJK801 2.7 39.4 1.0 C19 A:RJK801 2.7 39.6 1.0 N21 A:RJK801 3.1 39.2 1.0 C26 A:RJK801 3.4 38.7 1.0 CB A:GLN676 3.4 35.5 1.0 CB A:GLU390 3.5 35.8 1.0 CG A:GLN676 3.6 35.2 1.0 CG A:GLU390 3.8 38.3 1.0 CA A:GLU390 3.9 34.1 1.0 O A:GLU390 3.9 35.2 1.0 C16 A:RJK801 4.0 39.4 1.0 C20 A:RJK801 4.0 39.3 1.0 N23 A:RJK801 4.1 39.5 1.0 CD2 A:LEU386 4.1 32.6 1.0 C A:GLU390 4.2 34.7 1.0 C25 A:RJK801 4.4 38.8 1.0 SD A:MET717 4.4 45.2 1.0 C15 A:RJK801 4.5 39.1 1.0 CD A:GLU390 4.5 40.5 1.0 CD1 A:LEU386 4.7 33.3 1.0 C24 A:RJK801 4.7 39.3 1.0 CD1 A:LEU383 4.8 33.2 1.0 CA A:GLN676 4.8 36.2 1.0 CD A:GLN676 4.8 35.1 1.0 O14 A:RJK801 4.9 40.4 1.0 CB A:ALA394 4.9 34.3 1.0 OE1 A:GLU390 4.9 38.8 1.0

Chlorine binding site 2 out of 2 in the Human MALT1(329-729) in Complex with A Chromane Urea Containing Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human MALT1(329-729) in Complex with A Chromane Urea Containing Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl801 b:46.0 occ:1.00 CL2 B:RJK801 0.0 46.0 1.0 C18 B:RJK801 1.7 43.3 1.0 C17 B:RJK801 2.6 42.1 1.0 C19 B:RJK801 2.8 42.0 1.0 N21 B:RJK801 3.2 41.8 1.0 CB B:GLU390 3.5 42.7 1.0 C26 B:RJK801 3.5 41.3 1.0 CB B:GLN676 3.7 35.8 1.0 O B:GLU390 3.7 39.5 1.0 CA B:GLU390 3.8 41.8 1.0 CG B:GLN676 3.8 34.8 1.0 CG B:GLU390 3.8 43.1 1.0 C16 B:RJK801 4.0 41.2 1.0 C B:GLU390 4.0 40.3 1.0 C20 B:RJK801 4.1 41.1 1.0 CD2 B:LEU386 4.1 36.5 1.0 N23 B:RJK801 4.1 42.1 1.0 C25 B:RJK801 4.5 41.0 1.0 C15 B:RJK801 4.5 40.8 1.0 SD B:MET717 4.5 48.6 1.0 CD1 B:LEU386 4.5 37.1 1.0 CD B:GLU390 4.6 45.8 1.0 CD1 B:LEU383 4.6 30.8 1.0 CB B:ALA394 4.7 34.7 1.0 C24 B:RJK801 4.8 41.5 1.0 O14 B:RJK801 4.9 38.6 1.0 CG B:LEU386 4.9 37.2 1.0 OE1 B:GLU390 5.0 47.2 1.0 CD B:GLN676 5.0 35.1 1.0

C.Pissot Soldermann, O.Simic, M.Renatus, P.Erbel, S.Melkko, M.Wartmann, M.Bigaud, A.Weiss, P.Mcsheehy, R.Endres, P.Santos, J.Blank, A.Schuffenhauer, G.Bold, N.Buschmann, T.Zoller, E.Altmann, P.W.Manley, I.Dix, E.Buchdunger, J.Scesa, J.Quancard, A.Schlapbach, F.Bornancin, T.Radimerski, C.H.Regnier. Discovery of Potent, Highly Selective, and in Vivo Efficacious, Allosteric MALT1 Inhibitors By Iterative Scaffold Morphing. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 33252239
DOI: 10.1021/ACS.JMEDCHEM.0C01245