Chlorine in PDB 6f7i: Human MALT1(329-728) in Complex with Mlt-747

The structure of Human MALT1(329-728) in Complex with Mlt-747, PDB code: 6f7i was solved by M.Renatus, M.Renatus, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	68.26 / 2.43
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	64.200, 108.970, 73.510, 90.00, 111.79, 90.00
R / Rfree (%)	19 / 21.8

The structure of Human MALT1(329-728) in Complex with Mlt-747 also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Human MALT1(329-728) in Complex with Mlt-747 (pdb code 6f7i). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human MALT1(329-728) in Complex with Mlt-747, PDB code: 6f7i:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Human MALT1(329-728) in Complex with Mlt-747


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human MALT1(329-728) in Complex with Mlt-747 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:48.3 occ:1.00 CL7 A:CW5801 0.0 48.3 1.0 C3 A:CW5801 1.7 45.3 1.0 C2 A:CW5801 2.7 42.8 1.0 C4 A:CW5801 2.7 48.0 1.0 C8 A:CW5801 3.1 50.1 1.0 O9 A:CW5801 3.5 52.2 1.0 N10 A:CW5801 3.8 50.9 1.0 CB A:GLN676 3.9 49.4 1.0 CD1 A:LEU383 4.0 41.4 1.0 N5 A:CW5801 4.0 49.2 1.0 C1 A:CW5801 4.0 43.7 1.0 O A:GLU390 4.0 42.4 1.0 CB A:GLU390 4.1 39.8 1.0 CG A:GLN676 4.1 34.9 1.0 CD2 A:LEU386 4.2 42.5 1.0 C32 A:CW5801 4.2 50.8 1.0 CG A:GLU390 4.3 33.0 1.0 CD1 A:LEU386 4.4 43.5 1.0 CG1 A:ILE712 4.4 46.8 1.0 CA A:GLU390 4.4 39.4 1.0 C A:GLU390 4.5 42.0 1.0 C6 A:CW5801 4.5 46.2 1.0 CD2 A:LEU383 4.7 40.2 1.0 CB A:ALA394 4.8 37.4 1.0 C29 A:CW5801 4.9 51.1 1.0 CG A:LEU386 4.9 43.3 1.0 CD A:GLN676 5.0 53.7 1.0 CG A:LEU383 5.0 40.9 1.0

Chlorine binding site 2 out of 4 in the Human MALT1(329-728) in Complex with Mlt-747


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human MALT1(329-728) in Complex with Mlt-747 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:49.7 occ:1.00 CL2 A:CW5801 0.0 49.7 1.0 C19 A:CW5801 1.7 48.0 1.0 N18 A:CW5801 2.7 47.6 1.0 C20 A:CW5801 2.8 45.8 1.0 O A:LYS379 3.3 47.4 1.0 CB A:LYS379 3.4 46.9 1.0 C A:LYS379 3.7 48.5 1.0 CD1 A:TRP580 3.7 62.0 1.0 CG1 A:VAL344 3.7 43.6 1.0 CB A:VAL344 3.8 43.9 1.0 N17 A:CW5801 3.8 45.5 1.0 C16 A:CW5801 3.8 44.6 1.0 CB A:TRP580 3.9 56.8 1.0 CG A:TRP580 3.9 59.3 1.0 CA A:VAL344 4.2 41.7 1.0 CD1 A:LEU401 4.2 48.0 1.0 CA A:LYS379 4.2 45.8 1.0 N A:ALA345 4.2 41.8 1.0 N A:VAL380 4.4 43.1 1.0 O A:ALA345 4.4 43.0 1.0 CD A:LYS379 4.6 52.9 1.0 CG A:LYS379 4.7 47.2 1.0 NE1 A:TRP580 4.7 61.6 1.0 C A:VAL344 4.7 43.5 1.0 CG2 A:VAL381 4.7 45.9 1.0 CA A:VAL380 4.7 40.9 1.0 C A:VAL380 4.8 44.4 1.0 N A:VAL381 4.9 42.7 1.0 N A:LYS379 5.0 46.5 1.0

Chlorine binding site 3 out of 4 in the Human MALT1(329-728) in Complex with Mlt-747


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human MALT1(329-728) in Complex with Mlt-747 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl801 b:51.8 occ:1.00 CL7 B:CW5801 0.0 51.8 1.0 C3 B:CW5801 1.7 52.4 1.0 C2 B:CW5801 2.7 48.9 1.0 C4 B:CW5801 2.7 53.6 1.0 C8 B:CW5801 3.2 53.2 1.0 O9 B:CW5801 3.5 51.2 1.0 CB B:GLN676 3.9 49.0 1.0 N10 B:CW5801 3.9 51.0 1.0 O B:GLU390 4.0 50.8 1.0 N5 B:CW5801 4.0 52.7 1.0 CD1 B:LEU383 4.0 44.4 1.0 C1 B:CW5801 4.0 47.0 1.0 CB B:GLU390 4.1 52.5 1.0 CG B:GLN676 4.2 43.8 1.0 CD2 B:LEU386 4.3 51.6 1.0 C32 B:CW5801 4.3 50.4 1.0 CG B:GLU390 4.4 52.8 1.0 CG1 B:ILE712 4.4 48.6 1.0 CD1 B:LEU386 4.4 51.4 1.0 CA B:GLU390 4.5 51.8 1.0 C B:GLU390 4.5 52.0 1.0 C6 B:CW5801 4.5 49.3 1.0 CB B:ALA394 4.7 51.1 1.0 CD2 B:LEU383 4.8 47.9 1.0 C29 B:CW5801 5.0 48.2 1.0 CD B:GLN676 5.0 51.8 1.0 CG B:LEU383 5.0 45.0 1.0 CG B:LEU386 5.0 52.0 1.0 CG2 B:ILE712 5.0 48.9 1.0

Chlorine binding site 4 out of 4 in the Human MALT1(329-728) in Complex with Mlt-747


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human MALT1(329-728) in Complex with Mlt-747 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl801 b:50.1 occ:1.00 CL2 B:CW5801 0.0 50.1 1.0 C19 B:CW5801 1.7 47.8 1.0 N18 B:CW5801 2.7 46.8 1.0 C20 B:CW5801 2.8 47.1 1.0 O B:LYS379 3.4 44.9 1.0 CB B:LYS379 3.5 43.1 1.0 CD1 B:TRP580 3.6 58.2 1.0 C B:LYS379 3.7 45.4 1.0 CB B:TRP580 3.8 53.8 1.0 C16 B:CW5801 3.8 47.4 1.0 CG1 B:VAL344 3.8 42.5 1.0 CG B:TRP580 3.8 55.4 1.0 N17 B:CW5801 3.9 47.6 1.0 CB B:VAL344 3.9 43.5 1.0 CD1 B:LEU401 4.2 56.3 1.0 CA B:LYS379 4.3 42.0 1.0 CA B:VAL344 4.3 42.4 1.0 N B:ALA345 4.3 43.5 1.0 N B:VAL380 4.4 40.6 1.0 O B:ALA345 4.5 46.2 1.0 CG2 B:VAL381 4.6 43.1 1.0 NE1 B:TRP580 4.6 57.6 1.0 CD B:LYS379 4.7 63.5 1.0 CA B:VAL380 4.7 39.2 1.0 CG B:LYS379 4.7 51.8 1.0 C B:VAL380 4.8 44.5 1.0 C B:VAL344 4.8 47.1 1.0 CA B:TRP580 4.9 54.4 1.0 N B:VAL381 4.9 40.0 1.0 CD2 B:TRP580 5.0 56.0 1.0

J.Quancard, T.Klein, S.Y.Fung, M.Renatus, N.Hughes, L.Israel, J.J.Priatel, S.Kang, M.A.Blank, R.I.Viner, J.Blank, A.Schlapbach, P.Erbel, J.Kizhakkedathu, F.Villard, R.Hersperger, S.E.Turvey, J.Eder, F.Bornancin, C.M.Overall. An Allosteric MALT1 Inhibitor Is A Molecular Corrector Rescuing Function in An Immunodeficient Patient. Nat. Chem. Biol. V. 15 304 2019.
ISSN: ESSN 1552-4469
PubMed: 30692685
DOI: 10.1038/S41589-018-0222-1