Chlorine in PDB 6tuy: Human LSD1/Corest Bound to the Quinazoline Inhibitor MC4106

The structure of Human LSD1/Corest Bound to the Quinazoline Inhibitor MC4106, PDB code: 6tuy was solved by A.Mattevi, B.Marrocco, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.00 / 2.60
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	121.578, 176.862, 233.495, 90, 90, 90
R / Rfree (%)	20.4 / 22.3

The binding sites of Chlorine atom in the Human LSD1/Corest Bound to the Quinazoline Inhibitor MC4106 (pdb code 6tuy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Human LSD1/Corest Bound to the Quinazoline Inhibitor MC4106, PDB code: 6tuy:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Human LSD1/Corest Bound to the Quinazoline Inhibitor MC4106


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human LSD1/Corest Bound to the Quinazoline Inhibitor MC4106 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl906 b:80.3 occ:1.00 O A:ARG472 3.5 70.3 1.0 N A:ARG472 3.6 72.9 1.0 OE2 B:GLU386 3.7 155.1 1.0 CA A:PRO471 3.9 97.2 1.0 CB A:PRO471 4.1 98.3 1.0 C A:PRO471 4.3 87.2 1.0 C A:ARG472 4.5 56.6 1.0 CA A:ARG472 4.7 67.9 1.0 CG A:ARG472 4.7 71.7 1.0 CD B:GLU386 4.8 138.5 1.0 OE1 A:GLU477 5.0 73.5 1.0

Chlorine binding site 2 out of 5 in the Human LSD1/Corest Bound to the Quinazoline Inhibitor MC4106


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human LSD1/Corest Bound to the Quinazoline Inhibitor MC4106 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl907 b:86.2 occ:1.00 OE2 A:GLU413 3.0 92.2 1.0 NH1 A:ARG688 3.3 79.7 1.0 NH2 A:ARG526 3.5 88.7 1.0 NH2 A:ARG688 3.8 69.9 1.0 CD A:GLU413 4.1 125.8 1.0 CZ A:ARG688 4.1 64.6 1.0 CE2 A:PHE533 4.1 67.1 1.0 CD2 A:PHE533 4.2 75.3 1.0 NH1 A:ARG526 4.2 94.2 1.0 CZ A:ARG526 4.3 86.2 1.0 O A:GLY409 4.7 64.4 1.0 CG A:GLU413 4.7 101.3 1.0 CB A:LEU412 4.8 61.5 1.0 CZ A:PHE533 4.8 66.9 1.0 CG A:PHE533 4.9 69.8 1.0

Chlorine binding site 3 out of 5 in the Human LSD1/Corest Bound to the Quinazoline Inhibitor MC4106


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human LSD1/Corest Bound to the Quinazoline Inhibitor MC4106 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl908 b:89.9 occ:1.00 CG2 A:ILE780 4.0 48.0 1.0 O A:THR781 4.1 58.0 1.0 OH A:TYR595 4.2 55.2 1.0 CE2 A:TYR595 4.4 47.9 1.0 CA A:PRO782 4.4 56.5 1.0 CD A:PRO644 4.6 46.4 1.0 C A:THR781 4.6 53.6 1.0 CG A:PRO641 4.7 44.7 1.0 N A:PRO782 4.8 52.2 1.0 CZ A:TYR595 4.8 43.4 1.0 N A:GLY783 4.9 53.4 1.0 O A:PRO642 4.9 61.1 1.0

Chlorine binding site 4 out of 5 in the Human LSD1/Corest Bound to the Quinazoline Inhibitor MC4106


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human LSD1/Corest Bound to the Quinazoline Inhibitor MC4106 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl909 b:78.1 occ:1.00 O A:THR319 3.8 63.5 1.0 C A:THR319 4.3 61.4 1.0 NE A:ARG312 4.4 59.3 1.0 CD1 A:LEU329 4.5 81.5 1.0 CD A:ARG312 4.7 61.0 1.0 CB A:ALA318 4.7 62.6 1.0 CA A:PHE320 4.8 67.0 1.0 N A:PHE320 4.8 80.4 1.0 C A:ALA318 4.8 62.2 1.0 N A:THR319 4.8 64.5 1.0 CZ A:ARG312 4.9 54.8 1.0

Chlorine binding site 5 out of 5 in the Human LSD1/Corest Bound to the Quinazoline Inhibitor MC4106


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Human LSD1/Corest Bound to the Quinazoline Inhibitor MC4106 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl910 b:87.5 occ:1.00 NH1 A:ARG310 3.1 69.7 1.0 O3 A:GOL911 3.1 79.1 1.0 NE A:ARG312 3.7 59.3 1.0 C3 A:GOL911 3.7 97.6 1.0 C1 A:DMS912 3.9 78.0 1.0 CD A:ARG310 4.1 68.2 1.0 NH2 A:ARG312 4.2 60.2 1.0 CG A:ARG310 4.2 63.4 1.0 CZ A:ARG310 4.3 61.6 1.0 CZ A:ARG312 4.4 54.8 1.0 CD A:ARG312 4.6 61.0 1.0 NE A:ARG310 4.6 64.8 1.0 OD2 A:ASP754 4.8 59.4 1.0 OD1 A:ASP311 4.8 86.7 1.0 CB A:ARG310 4.8 69.4 1.0

D.Tomaselli, N.Mautone, A.Lucidi, B.Marrocco, D.Cilli, M.Romanenghi, D.Del Bufalo, D.Trisciuoglio, S.Minucci, A.Mattevi, D.Rotili, A.Mai. Properly Substituted Quinazolines Change Their Activity From Dual G9A/LSD1 Inhibition to Selective LSD1 Inhibition: Antiproliferative Activities and Target Modulation in Cancer Cells To Be Published.