Chlorine in PDB 8ev2: Dual Modulators

The structure of Dual Modulators, PDB code: 8ev2 was solved by A.Tinivella, J.C.Nwachukwu, A.Angeli, F.Foschi, A.L.Benatti, L.Pinzi, T.Izard, M.Ferraroni, E.S.Rangarajan, M.Christodoulou, D.Passarella, C.Supuran, K.W.Nettles, G.Rastelli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.65 / 2.01
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	53.964, 81.769, 58.555, 90, 111.04, 90
R / Rfree (%)	19.3 / 24.8

The binding sites of Chlorine atom in the Dual Modulators (pdb code 8ev2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Dual Modulators, PDB code: 8ev2:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Dual Modulators


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Dual Modulators within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:36.4 occ:0.34 CL A:LYQ601 0.0 36.4 0.3 CL01 A:WVE603 0.8 21.9 0.2 C04 A:WVE604 1.4 43.4 0.2 C4 A:LYQ602 1.6 65.4 0.3 C A:LYQ601 1.7 32.7 0.3 C06 A:WVE603 1.9 21.4 0.2 C05 A:WVE604 2.3 43.6 0.2 C3 A:LYQ602 2.3 60.4 0.3 C03 A:WVE604 2.4 42.8 0.2 C11 A:LYQ602 2.4 91.4 0.3 C1 A:LYQ601 2.6 30.3 0.3 C11 A:LYQ601 2.6 37.0 0.3 C05 A:WVE603 2.7 21.5 0.2 C5 A:LYQ602 2.7 68.0 0.3 C07 A:WVE604 2.7 46.5 0.2 C5 A:LYQ601 2.8 32.2 0.3 C01 A:WVE603 2.8 20.8 0.2 C11 A:WVE604 2.9 50.1 0.2 C07 A:WVE603 3.0 22.7 0.2 C11 A:WVE603 3.1 24.4 0.2 C14 A:WVE604 3.1 51.0 0.2 C7 A:LYQ602 3.2 89.9 0.3 C14 A:WVE603 3.2 25.1 0.2 C6 A:LYQ602 3.2 81.3 0.3 C7 A:LYQ601 3.2 35.0 0.3 C6 A:LYQ601 3.4 34.1 0.3 C06 A:WVE604 3.4 41.1 0.2 C02 A:WVE604 3.5 41.7 0.2 C2 A:LYQ602 3.6 56.9 0.3 CG A:MET388 3.6 23.6 1.0 C A:LYQ602 3.8 57.7 0.3 C10 A:LYQ602 3.9 91.5 0.3 C2 A:LYQ601 3.9 27.3 0.3 C04 A:WVE603 3.9 20.3 0.2 C01 A:WVE604 3.9 41.0 0.2 C4 A:LYQ601 4.0 28.8 0.3 CD2 A:LEU391 4.0 28.5 1.0 C10 A:LYQ601 4.0 37.2 0.3 N A:LYQ602 4.0 90.1 0.3 C02 A:WVE603 4.0 19.8 0.2 CD1 A:LEU384 4.1 23.1 1.0 C1 A:LYQ602 4.2 54.0 0.3 N01 A:WVE604 4.2 49.6 0.2 N A:LYQ601 4.3 37.1 0.3 C13 A:WVE604 4.3 50.8 0.2 C13 A:WVE603 4.4 25.5 0.2 CA A:MET388 4.4 21.9 1.0 CB A:LEU387 4.4 21.8 1.0 C3 A:LYQ601 4.4 26.9 0.3 CE A:MET388 4.4 28.5 1.0 C03 A:WVE603 4.4 20.0 0.2 N01 A:WVE603 4.5 23.7 0.2 C10 A:WVE604 4.5 51.6 0.2 N A:MET388 4.5 20.8 1.0 C A:LEU387 4.6 21.0 1.0 C8 A:LYQ602 4.6 94.5 0.3 O A:LYQ602 4.6 51.2 0.3 CB A:MET388 4.6 23.5 1.0 C10 A:WVE603 4.6 24.9 0.2 O01 A:WVE604 4.7 41.9 0.2 CE1 A:PHE404 4.7 33.5 1.0 O A:LEU387 4.7 21.2 1.0 C8 A:LYQ601 4.7 35.6 0.3 C9 A:LYQ602 4.8 94.2 0.3 CL01 A:WVE604 4.9 39.1 0.2 O A:LYQ601 4.9 25.9 0.3 SD A:MET388 4.9 28.9 1.0 C9 A:LYQ601 4.9 36.1 0.3 CB A:LEU391 5.0 22.3 1.0

Chlorine binding site 2 out of 8 in the Dual Modulators


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Dual Modulators within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:51.8 occ:0.34 CL A:LYQ602 0.0 51.8 0.3 C03 A:WVE603 1.1 20.0 0.2 C4 A:LYQ601 1.6 28.8 0.3 C A:LYQ602 1.7 57.7 0.3 C01 A:WVE604 1.8 41.0 0.2 C04 A:WVE603 2.0 20.3 0.2 CL01 A:WVE604 2.0 39.1 0.2 C06 A:WVE604 2.1 41.1 0.2 C3 A:LYQ601 2.2 26.9 0.3 C02 A:WVE603 2.2 19.8 0.2 C1 A:LYQ602 2.6 54.0 0.3 C5 A:LYQ601 2.7 32.2 0.3 C5 A:LYQ602 2.7 68.0 0.3 O01 A:WVE603 2.7 18.8 0.2 C02 A:WVE604 3.0 41.7 0.2 O A:LEU346 3.0 29.0 1.0 C6 A:LYQ602 3.2 81.3 0.3 C6 A:LYQ601 3.2 34.1 0.3 C05 A:WVE603 3.2 21.5 0.2 C01 A:WVE603 3.3 20.8 0.2 C2 A:LYQ601 3.4 27.3 0.3 C05 A:WVE604 3.4 43.6 0.2 N A:LYQ602 3.6 90.1 0.3 O01 A:WVE604 3.7 41.9 0.2 CD2 A:LEU346 3.7 32.1 1.0 C06 A:WVE603 3.7 21.4 0.2 N A:LYQ601 3.7 37.1 0.3 CA A:LEU346 3.8 32.0 1.0 C A:LYQ601 3.8 32.7 0.3 N A:ALA350 3.8 22.8 1.0 C A:LEU346 3.8 29.7 1.0 CD1 A:PHE404 3.8 31.6 1.0 CB A:ALA350 3.9 24.5 1.0 C2 A:LYQ602 3.9 56.9 0.3 C4 A:LYQ602 3.9 65.4 0.3 CB A:LEU346 4.0 32.8 1.0 CD2 A:LEU349 4.0 29.1 1.0 C1 A:LYQ601 4.0 30.3 0.3 C03 A:WVE604 4.0 42.8 0.2 CB A:LEU349 4.1 25.1 1.0 CA A:ALA350 4.1 23.6 1.0 CG A:LEU349 4.2 25.3 1.0 C13 A:LYQ602 4.2 99.4 0.3 C04 A:WVE604 4.2 43.4 0.2 CE1 A:PHE404 4.2 33.5 1.0 N01 A:WVE604 4.3 49.6 0.2 OE2 A:GLU353 4.3 63.2 1.0 C13 A:LYQ601 4.3 37.2 0.3 C3 A:LYQ602 4.4 60.4 0.3 C07 A:WVE603 4.4 22.7 0.2 O A:LYQ601 4.4 25.9 0.3 CG A:LEU346 4.4 33.6 1.0 C15 A:WVE604 4.4 51.5 0.2 C07 A:WVE604 4.5 46.5 0.2 N01 A:WVE603 4.5 23.7 0.2 C7 A:LYQ601 4.5 35.0 0.3 C A:LEU349 4.5 23.9 1.0 C7 A:LYQ602 4.5 89.9 0.3 C14 A:LYQ602 4.5 103.3 0.3 C08 A:WVE604 4.5 51.7 0.2 C15 A:WVE603 4.7 24.2 0.2 C08 A:WVE603 4.7 24.3 0.2 C14 A:LYQ601 4.7 36.9 0.3 C14 A:WVE603 4.8 25.1 0.2 CA A:LEU349 4.9 25.0 1.0 CG A:PHE404 4.9 30.8 1.0 O A:LYQ602 4.9 51.2 0.3 C12 A:LYQ602 4.9 101.3 0.3 C14 A:WVE604 5.0 51.0 0.2

Chlorine binding site 3 out of 8 in the Dual Modulators


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Dual Modulators within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl603 b:21.9 occ:0.16 CL01 A:WVE603 0.0 21.9 0.2 CL A:LYQ601 0.8 36.4 0.3 C04 A:WVE604 1.2 43.4 0.2 C4 A:LYQ602 1.6 65.4 0.3 C A:LYQ601 1.7 32.7 0.3 C06 A:WVE603 1.7 21.4 0.2 C3 A:LYQ602 2.0 60.4 0.3 C03 A:WVE604 2.1 42.8 0.2 C1 A:LYQ601 2.3 30.3 0.3 C05 A:WVE604 2.3 43.6 0.2 C01 A:WVE603 2.6 20.8 0.2 C05 A:WVE603 2.7 21.5 0.2 C5 A:LYQ602 2.8 68.0 0.3 C5 A:LYQ601 2.8 32.2 0.3 C07 A:WVE604 2.9 46.5 0.2 C11 A:LYQ602 3.1 91.4 0.3 C11 A:LYQ601 3.2 37.0 0.3 C07 A:WVE603 3.2 22.7 0.2 C2 A:LYQ602 3.3 56.9 0.3 C02 A:WVE604 3.3 41.7 0.2 C06 A:WVE604 3.5 41.1 0.2 C11 A:WVE604 3.5 50.1 0.2 C6 A:LYQ602 3.6 81.3 0.3 CG A:MET388 3.6 23.6 1.0 C2 A:LYQ601 3.6 27.3 0.3 CB A:LEU387 3.6 21.8 1.0 C11 A:WVE603 3.6 24.4 0.2 C6 A:LYQ601 3.6 34.1 0.3 CD1 A:LEU384 3.7 23.1 1.0 C7 A:LYQ602 3.8 89.9 0.3 C A:LYQ602 3.8 57.7 0.3 C7 A:LYQ601 3.8 35.0 0.3 C14 A:WVE604 3.8 51.0 0.2 C01 A:WVE604 3.9 41.0 0.2 C14 A:WVE603 3.9 25.1 0.2 C02 A:WVE603 3.9 19.8 0.2 C4 A:LYQ601 3.9 28.8 0.3 C A:LEU387 3.9 21.0 1.0 C04 A:WVE603 3.9 20.3 0.2 N A:MET388 3.9 20.8 1.0 C1 A:LYQ602 4.0 54.0 0.3 CA A:MET388 4.1 21.9 1.0 O A:LEU387 4.1 21.2 1.0 N A:LYQ602 4.2 90.1 0.3 C3 A:LYQ601 4.2 26.9 0.3 O A:LYQ602 4.2 51.2 0.3 N01 A:WVE604 4.3 49.6 0.2 C03 A:WVE603 4.4 20.0 0.2 CA A:LEU387 4.4 20.9 1.0 N A:LYQ601 4.4 37.1 0.3 CD2 A:LEU391 4.4 28.5 1.0 O01 A:WVE604 4.4 41.9 0.2 CB A:MET388 4.4 23.5 1.0 C10 A:LYQ602 4.4 91.5 0.3 CD1 A:LEU387 4.5 28.3 1.0 O A:LYQ601 4.5 25.9 0.3 N01 A:WVE603 4.5 23.7 0.2 O A:LEU384 4.6 22.2 1.0 C10 A:LYQ601 4.6 37.2 0.3 CE A:MET388 4.7 28.5 1.0 CG A:LEU387 4.7 25.7 1.0 CG A:LEU384 4.9 24.1 1.0 SD A:MET388 4.9 28.9 1.0 CB A:LEU391 5.0 22.3 1.0 O01 A:WVE603 5.0 18.8 0.2 C10 A:WVE604 5.0 51.6 0.2 CL01 A:WVE604 5.0 39.1 0.2

Chlorine binding site 4 out of 8 in the Dual Modulators


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Dual Modulators within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl604 b:39.1 occ:0.16 CL01 A:WVE604 0.0 39.1 0.2 C04 A:WVE603 1.2 20.3 0.2 C06 A:WVE604 1.7 41.1 0.2 C6 A:LYQ601 1.8 34.1 0.3 N A:LYQ602 1.8 90.1 0.3 N A:LYQ601 1.9 37.1 0.3 C6 A:LYQ602 1.9 81.3 0.3 CL A:LYQ602 2.0 51.8 0.3 C03 A:WVE603 2.0 20.0 0.2 C4 A:LYQ601 2.1 28.8 0.3 C13 A:LYQ602 2.2 99.4 0.3 C5 A:LYQ601 2.3 32.2 0.3 C05 A:WVE603 2.3 21.5 0.2 C13 A:LYQ601 2.3 37.2 0.3 N01 A:WVE604 2.4 49.6 0.2 C5 A:LYQ602 2.5 68.0 0.3 C A:LYQ602 2.5 57.7 0.3 C15 A:WVE604 2.5 51.5 0.2 C08 A:WVE604 2.6 51.7 0.2 N01 A:WVE603 2.6 23.7 0.2 C01 A:WVE604 2.6 41.0 0.2 C14 A:LYQ602 2.6 103.3 0.3 C05 A:WVE604 2.7 43.6 0.2 C08 A:WVE603 2.7 24.3 0.2 C15 A:WVE603 2.8 24.2 0.2 C14 A:LYQ601 2.9 36.9 0.3 C07 A:WVE603 2.9 22.7 0.2 C07 A:WVE604 3.0 46.5 0.2 C12 A:LYQ602 3.1 101.3 0.3 C12 A:LYQ601 3.1 38.0 0.3 O A:LEU346 3.1 29.0 1.0 C7 A:LYQ601 3.1 35.0 0.3 C02 A:WVE603 3.3 19.8 0.2 C7 A:LYQ602 3.3 89.9 0.3 C3 A:LYQ601 3.3 26.9 0.3 C06 A:WVE603 3.4 21.4 0.2 C09 A:WVE603 3.5 24.9 0.2 C16 A:WVE604 3.5 52.3 0.2 C09 A:WVE604 3.5 52.4 0.2 CB A:ALA350 3.5 24.5 1.0 C8 A:LYQ601 3.6 35.6 0.3 C A:LYQ601 3.6 32.7 0.3 CB A:LEU346 3.6 32.8 1.0 C16 A:WVE603 3.7 24.3 0.2 C A:LEU346 3.7 29.7 1.0 C8 A:LYQ602 3.7 94.5 0.3 C11 A:WVE603 3.7 24.4 0.2 C14 A:WVE603 3.7 25.1 0.2 C15 A:LYQ602 3.7 109.7 0.3 C1 A:LYQ602 3.7 54.0 0.3 C4 A:LYQ602 3.7 65.4 0.3 C01 A:WVE603 3.8 20.8 0.2 C11 A:WVE604 3.9 50.1 0.2 C04 A:WVE604 3.9 43.4 0.2 C02 A:WVE604 3.9 41.7 0.2 CA A:LEU346 3.9 32.0 1.0 C15 A:LYQ601 4.0 37.1 0.3 C14 A:WVE604 4.0 51.0 0.2 C17 A:LYQ602 4.1 110.8 0.3 C17 A:LYQ601 4.1 38.7 0.3 C18 A:WVE603 4.2 24.6 0.2 C10 A:WVE603 4.2 24.9 0.2 CD2 A:LEU346 4.2 32.1 1.0 C18 A:WVE604 4.2 52.7 0.2 C17 A:WVE604 4.3 51.5 0.2 C17 A:WVE603 4.3 23.7 0.2 O01 A:WVE603 4.3 18.8 0.2 C16 A:LYQ602 4.3 118.4 0.3 C10 A:WVE604 4.3 51.6 0.2 C11 A:LYQ601 4.4 37.0 0.3 C03 A:WVE604 4.4 42.8 0.2 C2 A:LYQ601 4.4 27.3 0.3 CG A:LEU346 4.4 33.6 1.0 CA A:ALA350 4.5 23.6 1.0 C1 A:LYQ601 4.5 30.3 0.3 C16 A:LYQ601 4.5 38.2 0.3 C11 A:LYQ602 4.5 91.4 0.3 N A:ALA350 4.5 22.8 1.0 N A:THR347 4.6 32.2 1.0 C3 A:LYQ602 4.7 60.4 0.3 C2 A:LYQ602 4.7 56.9 0.3 CE1 A:PHE404 4.8 33.5 1.0 CD1 A:LEU346 4.8 36.3 1.0 CL A:LYQ601 4.9 36.4 0.3 C13 A:WVE603 4.9 25.5 0.2 C9 A:LYQ601 4.9 36.1 0.3 CD1 A:PHE404 5.0 31.6 1.0 C12 A:WVE603 5.0 25.4 0.2 O01 A:WVE604 5.0 41.9 0.2 CL01 A:WVE603 5.0 21.9 0.2

Chlorine binding site 5 out of 8 in the Dual Modulators


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Dual Modulators within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:41.7 occ:0.38 CL B:LYQ601 0.0 41.7 0.4 C4 B:LYQ602 1.4 125.3 0.4 C04 B:WVE604 1.6 76.5 0.1 CL01 B:WVE603 1.6 25.7 0.1 C B:LYQ601 1.7 41.9 0.4 C06 B:WVE603 2.2 26.6 0.1 C3 B:LYQ602 2.3 115.7 0.4 C11 B:LYQ602 2.3 152.4 0.4 C05 B:WVE604 2.3 77.8 0.1 C03 B:WVE604 2.4 74.8 0.1 C11 B:LYQ601 2.4 51.5 0.4 C5 B:LYQ602 2.4 134.2 0.4 C1 B:LYQ601 2.6 37.4 0.4 C5 B:LYQ601 2.7 43.3 0.4 C7 B:LYQ602 2.9 155.5 0.4 C07 B:WVE604 2.9 79.7 0.1 C11 B:WVE604 2.9 81.7 0.1 C05 B:WVE603 2.9 26.9 0.1 C6 B:LYQ602 3.0 150.6 0.4 C01 B:WVE603 3.0 26.0 0.1 C14 B:WVE604 3.0 82.3 0.1 C7 B:LYQ601 3.0 51.1 0.4 C14 B:WVE603 3.0 28.5 0.1 C11 B:WVE603 3.1 28.3 0.1 C6 B:LYQ601 3.2 48.2 0.4 C07 B:WVE603 3.3 27.6 0.1 C06 B:WVE604 3.3 76.6 0.1 C02 B:WVE604 3.4 73.9 0.1 C2 B:LYQ602 3.5 111.6 0.4 C B:LYQ602 3.6 122.8 0.4 CG B:MET388 3.7 29.1 1.0 C10 B:LYQ602 3.7 149.4 0.4 C01 B:WVE604 3.8 74.8 0.1 CD2 B:LEU391 3.8 35.4 1.0 C10 B:LYQ601 3.9 49.5 0.4 C2 B:LYQ601 3.9 34.3 0.4 N B:LYQ602 3.9 160.8 0.4 C4 B:LYQ601 3.9 41.0 0.4 C1 B:LYQ602 4.0 110.8 0.4 C04 B:WVE603 4.0 26.7 0.1 C02 B:WVE603 4.1 25.4 0.1 C13 B:WVE603 4.1 28.5 0.1 N B:LYQ601 4.2 50.4 0.4 CE B:MET388 4.2 38.8 1.0 C13 B:WVE604 4.2 81.8 0.1 N01 B:WVE604 4.3 81.1 0.1 C8 B:LYQ602 4.3 161.1 0.4 C3 B:LYQ601 4.4 35.1 0.4 C10 B:WVE604 4.4 82.1 0.1 C03 B:WVE603 4.5 26.3 0.1 CD1 B:LEU384 4.5 31.7 1.0 C8 B:LYQ601 4.5 51.5 0.4 O01 B:WVE604 4.5 74.3 0.1 C10 B:WVE603 4.5 28.6 0.1 CE1 B:PHE404 4.6 38.4 1.0 O B:LYQ602 4.6 107.1 0.4 CA B:MET388 4.6 27.8 1.0 C9 B:LYQ602 4.6 152.7 0.4 CD1 B:LEU428 4.6 35.4 1.0 CB B:MET388 4.7 26.8 1.0 N01 B:WVE603 4.7 28.1 0.1 C9 B:LYQ601 4.7 50.5 0.4 CL01 B:WVE604 4.8 74.4 0.1 SD B:MET388 4.8 32.9 1.0 C12 B:WVE603 4.8 28.5 0.1 C12 B:WVE604 4.8 81.5 0.1 N B:MET388 4.9 27.7 1.0 CB B:LEU391 5.0 31.9 1.0 CB B:LEU387 5.0 32.8 1.0 C13 B:LYQ602 5.0 175.9 0.4 O B:LYQ601 5.0 35.8 0.4

Chlorine binding site 6 out of 8 in the Dual Modulators


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Dual Modulators within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:121.8 occ:0.38 CL B:LYQ602 0.0 121.8 0.4 C03 B:WVE603 1.0 26.3 0.1 C4 B:LYQ601 1.4 41.0 0.4 CL01 B:WVE604 1.5 74.4 0.1 C04 B:WVE603 1.6 26.7 0.1 C B:LYQ602 1.7 122.8 0.4 C01 B:WVE604 1.9 74.8 0.1 C06 B:WVE604 1.9 76.6 0.1 C3 B:LYQ601 2.0 35.1 0.4 C02 B:WVE603 2.3 25.4 0.1 C5 B:LYQ601 2.6 43.3 0.4 C1 B:LYQ602 2.6 110.8 0.4 C5 B:LYQ602 2.7 134.2 0.4 C05 B:WVE603 2.9 26.9 0.1 O01 B:WVE603 3.0 25.4 0.1 O B:LEU346 3.1 38.7 1.0 C6 B:LYQ602 3.2 150.6 0.4 C6 B:LYQ601 3.2 48.2 0.4 C2 B:LYQ601 3.2 34.3 0.4 C02 B:WVE604 3.2 73.9 0.1 C05 B:WVE604 3.3 77.8 0.1 C01 B:WVE603 3.3 26.0 0.1 C06 B:WVE603 3.5 26.6 0.1 C B:LYQ601 3.6 41.9 0.4 N B:LYQ602 3.6 160.8 0.4 CD2 B:LEU346 3.7 44.4 1.0 C1 B:LYQ601 3.8 37.4 0.4 CA B:LEU346 3.8 41.8 1.0 N B:LYQ601 3.8 50.4 0.4 C B:LEU346 3.9 41.2 1.0 CD1 B:PHE404 3.9 37.8 1.0 C2 B:LYQ602 3.9 111.6 0.4 CB B:LEU346 3.9 44.3 1.0 C4 B:LYQ602 3.9 125.3 0.4 N01 B:WVE604 4.0 81.1 0.1 CB B:ALA350 4.0 39.3 1.0 N B:ALA350 4.0 36.7 1.0 O01 B:WVE604 4.0 74.3 0.1 C07 B:WVE603 4.0 27.6 0.1 CD2 B:LEU349 4.1 38.8 1.0 N01 B:WVE603 4.1 28.1 0.1 C03 B:WVE604 4.1 74.8 0.1 CE1 B:PHE404 4.2 38.4 1.0 C04 B:WVE604 4.2 76.5 0.1 C07 B:WVE604 4.2 79.7 0.1 C13 B:LYQ602 4.2 175.9 0.4 O B:LYQ601 4.2 35.8 0.4 C15 B:WVE604 4.3 85.4 0.1 CB B:LEU349 4.3 34.6 1.0 CA B:ALA350 4.3 37.0 1.0 C08 B:WVE604 4.3 83.5 0.1 C14 B:WVE603 4.4 28.5 0.1 CG B:LEU349 4.4 35.6 1.0 C3 B:LYQ602 4.4 115.7 0.4 C13 B:LYQ601 4.4 55.5 0.4 OE2 B:GLU353 4.4 60.3 1.0 CG B:LEU346 4.4 46.0 1.0 C08 B:WVE603 4.5 28.9 0.1 C14 B:LYQ602 4.5 190.1 0.4 C15 B:WVE603 4.5 29.3 0.1 C7 B:LYQ601 4.5 51.1 0.4 C7 B:LYQ602 4.6 155.5 0.4 C14 B:WVE604 4.6 82.3 0.1 C14 B:LYQ601 4.8 58.3 0.4 C B:LEU349 4.8 34.0 1.0 C11 B:WVE603 4.8 28.3 0.1 O B:LYQ602 4.9 107.1 0.4 C11 B:WVE604 5.0 81.7 0.1 C12 B:LYQ602 5.0 176.7 0.4

Chlorine binding site 7 out of 8 in the Dual Modulators


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Dual Modulators within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl603 b:25.7 occ:0.12 CL01 B:WVE603 0.0 25.7 0.1 C04 B:WVE604 1.1 76.5 0.1 C4 B:LYQ602 1.5 125.3 0.4 CL B:LYQ601 1.6 41.7 0.4 C06 B:WVE603 1.7 26.6 0.1 C B:LYQ601 1.9 41.9 0.4 C3 B:LYQ602 1.9 115.7 0.4 C03 B:WVE604 2.0 74.8 0.1 C05 B:WVE604 2.2 77.8 0.1 C1 B:LYQ601 2.4 37.4 0.4 C01 B:WVE603 2.6 26.0 0.1 C5 B:LYQ602 2.7 134.2 0.4 C05 B:WVE603 2.7 26.9 0.1 C5 B:LYQ601 2.8 43.3 0.4 C07 B:WVE604 2.8 79.7 0.1 C2 B:LYQ602 3.1 111.6 0.4 C07 B:WVE603 3.1 27.6 0.1 C02 B:WVE604 3.2 73.9 0.1 C11 B:LYQ602 3.2 152.4 0.4 C11 B:LYQ601 3.3 51.5 0.4 C06 B:WVE604 3.3 76.6 0.1 CD1 B:LEU384 3.4 31.7 1.0 CB B:LEU387 3.4 32.8 1.0 CG B:MET388 3.4 29.1 1.0 C6 B:LYQ602 3.5 150.6 0.4 C2 B:LYQ601 3.5 34.3 0.4 C11 B:WVE604 3.5 81.7 0.1 C11 B:WVE603 3.6 28.3 0.1 C6 B:LYQ601 3.6 48.2 0.4 C B:LYQ602 3.6 122.8 0.4 C01 B:WVE604 3.7 74.8 0.1 C1 B:LYQ602 3.8 110.8 0.4 C4 B:LYQ601 3.8 41.0 0.4 C7 B:LYQ602 3.9 155.5 0.4 C02 B:WVE603 3.9 25.4 0.1 C7 B:LYQ601 3.9 51.1 0.4 N B:LYQ602 3.9 160.8 0.4 C04 B:WVE603 3.9 26.7 0.1 N B:MET388 3.9 27.7 1.0 C B:LEU387 4.0 28.0 1.0 C14 B:WVE603 4.1 28.5 0.1 C3 B:LYQ601 4.1 35.1 0.4 O B:LYQ602 4.1 107.1 0.4 CA B:MET388 4.1 27.8 1.0 N01 B:WVE604 4.1 81.1 0.1 C14 B:WVE604 4.1 82.3 0.1 N B:LYQ601 4.1 50.4 0.4 CD1 B:LEU387 4.2 41.9 1.0 O B:LEU384 4.3 28.8 1.0 O B:LEU387 4.3 30.4 1.0 O01 B:WVE604 4.3 74.3 0.1 CA B:LEU387 4.3 28.5 1.0 CB B:MET388 4.4 26.8 1.0 C03 B:WVE603 4.4 26.3 0.1 C10 B:LYQ602 4.5 149.4 0.4 CG B:LEU387 4.5 38.9 1.0 CE B:MET388 4.5 38.8 1.0 N01 B:WVE603 4.5 28.1 0.1 O B:LYQ601 4.5 35.8 0.4 C10 B:LYQ601 4.6 49.5 0.4 CG B:LEU384 4.7 31.0 1.0 SD B:MET388 4.8 32.9 1.0 CD2 B:LEU391 4.8 35.4 1.0 CL01 B:WVE604 4.9 74.4 0.1 O01 B:WVE603 5.0 25.4 0.1 C10 B:WVE604 5.0 82.1 0.1

Chlorine binding site 8 out of 8 in the Dual Modulators


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Dual Modulators within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl604 b:74.4 occ:0.12 CL01 B:WVE604 0.0 74.4 0.1 C04 B:WVE603 1.1 26.7 0.1 CL B:LYQ602 1.5 121.8 0.4 C4 B:LYQ601 1.7 41.0 0.4 C06 B:WVE604 1.7 76.6 0.1 C03 B:WVE603 1.9 26.3 0.1 C6 B:LYQ601 2.1 48.2 0.4 C5 B:LYQ601 2.1 43.3 0.4 C6 B:LYQ602 2.2 150.6 0.4 C05 B:WVE603 2.2 26.9 0.1 C B:LYQ602 2.2 122.8 0.4 N B:LYQ602 2.2 160.8 0.4 N B:LYQ601 2.4 50.4 0.4 C5 B:LYQ602 2.4 134.2 0.4 N01 B:WVE604 2.6 81.1 0.1 C01 B:WVE604 2.6 74.8 0.1 C05 B:WVE604 2.7 77.8 0.1 C13 B:LYQ602 2.7 175.9 0.4 N01 B:WVE603 2.7 28.1 0.1 C08 B:WVE604 2.8 83.5 0.1 C15 B:WVE604 2.9 85.4 0.1 C07 B:WVE603 2.9 27.6 0.1 C3 B:LYQ601 2.9 35.1 0.4 C13 B:LYQ601 2.9 55.5 0.4 C08 B:WVE603 3.0 28.9 0.1 C14 B:LYQ602 3.1 190.1 0.4 C07 B:WVE604 3.1 79.7 0.1 O B:LEU346 3.1 38.7 1.0 C02 B:WVE603 3.2 25.4 0.1 C15 B:WVE603 3.2 29.3 0.1 C06 B:WVE603 3.3 26.6 0.1 C14 B:LYQ601 3.3 58.3 0.4 C1 B:LYQ602 3.4 110.8 0.4 C14 B:WVE603 3.4 28.5 0.1 C B:LYQ601 3.5 41.9 0.4 C7 B:LYQ601 3.5 51.1 0.4 C12 B:LYQ602 3.5 176.7 0.4 CB B:LEU346 3.6 44.3 1.0 C7 B:LYQ602 3.6 155.5 0.4 C11 B:WVE603 3.6 28.3 0.1 C12 B:LYQ601 3.6 54.6 0.4 C B:LEU346 3.7 41.2 1.0 C01 B:WVE603 3.7 26.0 0.1 CB B:ALA350 3.7 39.3 1.0 C09 B:WVE604 3.7 83.6 0.1 C14 B:WVE604 3.7 82.3 0.1 C09 B:WVE603 3.7 28.9 0.1 C4 B:LYQ602 3.8 125.3 0.4 C16 B:WVE604 3.8 85.5 0.1 C11 B:WVE604 3.8 81.7 0.1 CA B:LEU346 3.9 41.8 1.0 C02 B:WVE604 3.9 73.9 0.1 C04 B:WVE604 3.9 76.5 0.1 C2 B:LYQ601 4.0 34.3 0.4 C16 B:WVE603 4.1 29.0 0.1 C8 B:LYQ602 4.1 161.1 0.4 C8 B:LYQ601 4.1 51.5 0.4 C15 B:LYQ602 4.1 203.1 0.4 CD2 B:LEU346 4.1 44.4 1.0 C1 B:LYQ601 4.2 37.4 0.4 O01 B:WVE603 4.2 25.4 0.1 C10 B:WVE603 4.3 28.6 0.1 C15 B:LYQ601 4.3 57.9 0.4 CG B:LEU346 4.4 46.0 1.0 C03 B:WVE604 4.4 74.8 0.1 C10 B:WVE604 4.4 82.1 0.1 C18 B:WVE604 4.5 85.7 0.1 N B:ALA350 4.5 36.7 1.0 CA B:ALA350 4.5 37.0 1.0 C17 B:LYQ602 4.5 198.9 0.4 C2 B:LYQ602 4.5 111.6 0.4 C18 B:WVE603 4.5 29.3 0.1 C17 B:WVE604 4.5 86.2 0.1 C17 B:LYQ601 4.6 58.3 0.4 C3 B:LYQ602 4.6 115.7 0.4 CE1 B:PHE404 4.6 38.4 1.0 C13 B:WVE603 4.7 28.5 0.1 C17 B:WVE603 4.7 29.2 0.1 N B:THR347 4.7 44.1 1.0 C11 B:LYQ601 4.7 51.5 0.4 C16 B:LYQ602 4.7 213.0 0.4 CL B:LYQ601 4.8 41.7 0.4 CD1 B:PHE404 4.8 37.8 1.0 C11 B:LYQ602 4.8 152.4 0.4 CL01 B:WVE603 4.9 25.7 0.1 CD1 B:LEU346 4.9 50.8 1.0 C13 B:WVE604 4.9 81.8 0.1 C16 B:LYQ601 4.9 57.2 0.4 O01 B:WVE604 5.0 74.3 0.1

A.Tinivella, J.C.Nwachukwu, A.Angeli, F.Foschi, A.L.Benatti, L.Pinzi, T.Izard, M.Ferraroni, R.Erumbi, M.S.Christodoulou, D.Passarella, C.T.Supuran, K.W.Nettles, G.Rastelli. Design, Synthesis, Biological Evaluation and Crystal Structure Determination of Dual Modulators of Carbonic Anhydrases and Estrogen Receptors. Eur.J.Med.Chem. V. 246 15011 2022.
ISSN: ISSN 0223-5234
PubMed: 36516582
DOI: 10.1016/J.EJMECH.2022.115011