Chlorine in PDB 6dm8: Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl- 1) Inhibitors

The structure of Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl- 1) Inhibitors, PDB code: 6dm8 was solved by B.Zhao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.97 / 2.70
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	76.206, 104.153, 146.206, 89.86, 89.80, 89.97
R / Rfree (%)	24.5 / 28.8

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 40; Page 5, Binding sites: 41 - 48;

Binding sites:

The binding sites of Chlorine atom in the Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl- 1) Inhibitors (pdb code 6dm8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 48 binding sites of Chlorine where determined in the Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl- 1) Inhibitors, PDB code: 6dm8:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 48 in the Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl- 1) Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl- 1) Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:44.9 occ:1.00 CL A:6AK401 0.0 44.9 1.0 C03 A:6AK401 1.7 37.6 1.0 C04 A:6AK401 2.7 29.2 1.0 C02 A:6AK401 2.7 39.0 1.0 C19 A:6AK401 2.9 47.6 1.0 O A:ALA208 3.2 56.7 1.0 CB A:MET212 3.2 60.1 1.0 C20 A:6AK401 3.5 47.3 1.0 C17 A:6AK401 3.5 48.6 1.0 CD1 A:PHE209 3.6 54.6 1.0 C A:ALA208 3.7 56.9 1.0 CG A:MET212 3.8 55.7 1.0 CA A:PHE209 3.8 56.6 1.0 C05 A:6AK401 4.0 25.6 1.0 N A:PHE209 4.0 54.7 1.0 C01 A:6AK401 4.0 37.7 1.0 C21 A:6AK401 4.0 38.1 1.0 CE1 A:PHE209 4.1 54.8 1.0 C18 A:6AK401 4.1 47.0 1.0 N03 A:6AK401 4.3 49.7 1.0 N04 A:6AK401 4.3 50.8 1.0 CB A:ALA208 4.3 57.1 1.0 C06 A:6AK401 4.5 29.4 1.0 CA A:MET212 4.6 64.5 1.0 CG A:PHE209 4.6 55.0 1.0 CA A:ALA208 4.6 59.2 1.0 C A:PHE209 4.7 59.5 1.0 O A:PHE209 4.7 60.2 1.0 N A:MET212 4.7 64.5 1.0 CB A:PHE209 4.8 55.9 1.0

Chlorine binding site 2 out of 48 in the Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl- 1) Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl- 1) Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:54.0 occ:1.00 CL2 A:6AK401 0.0 54.0 1.0 C22 A:6AK401 1.7 39.3 1.0 C23 A:6AK401 2.7 30.4 1.0 C28 A:6AK401 2.7 38.2 1.0 C24 A:6AK401 3.0 23.0 1.0 C29 A:6AK401 3.0 42.5 1.0 CD2 A:PHE227 3.3 54.0 1.0 CG A:PHE227 3.6 54.5 1.0 CE2 A:PHE227 3.8 55.0 1.0 CB A:PHE227 3.9 52.7 1.0 C25 A:6AK401 4.0 27.6 1.0 CD1 A:LEU271 4.0 40.1 1.0 C27 A:6AK401 4.0 34.5 1.0 CE A:MET231 4.2 49.7 1.0 CD1 A:PHE227 4.3 56.0 1.0 CZ A:PHE227 4.5 56.2 1.0 C26 A:6AK401 4.5 28.7 1.0 SD A:MET231 4.7 50.7 1.0 CE1 A:PHE227 4.7 56.5 1.0 CE2 A:PHE251 4.9 51.8 1.0 CG2 A:VAL255 4.9 41.3 1.0

Chlorine binding site 3 out of 48 in the Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl- 1) Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl- 1) Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:42.4 occ:1.00 CL A:6AK403 0.0 42.4 1.0 C03 A:6AK403 1.7 41.7 1.0 C04 A:6AK403 2.7 37.9 1.0 C02 A:6AK403 2.7 41.7 1.0 C19 A:6AK403 2.9 40.3 1.0 C A:ALA109 3.2 38.3 1.0 C17 A:6AK403 3.3 38.8 1.0 N A:GLN110 3.3 36.3 1.0 O A:ALA109 3.4 39.2 1.0 CB A:ALA109 3.4 37.2 1.0 CA A:GLN110 3.5 40.3 1.0 C18 A:6AK403 3.6 32.0 1.0 CG A:GLN110 3.7 48.8 1.0 C20 A:6AK403 3.8 37.1 1.0 CA A:ALA109 3.9 37.1 1.0 C05 A:6AK403 4.0 39.9 1.0 C01 A:6AK403 4.0 44.9 1.0 N03 A:6AK403 4.2 40.5 1.0 CB A:GLN110 4.2 45.3 1.0 N04 A:6AK403 4.5 39.4 1.0 C06 A:6AK403 4.5 43.4 1.0 C21 A:6AK403 4.6 34.8 1.0 O A:MET106 4.6 36.5 1.0 C A:GLN110 4.8 39.3 1.0 CD A:GLN110 4.9 52.4 1.0 NE2 A:GLN110 4.9 53.1 1.0

Chlorine binding site 4 out of 48 in the Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl- 1) Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl- 1) Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:57.5 occ:1.00 CL2 A:6AK403 0.0 57.5 1.0 C22 A:6AK403 1.7 51.5 1.0 C23 A:6AK403 2.7 46.8 1.0 C28 A:6AK403 2.7 48.7 1.0 C24 A:6AK403 3.0 47.7 1.0 C29 A:6AK403 3.0 46.4 1.0 CG2 F:VAL230 3.5 43.3 1.0 CA F:VAL230 3.6 40.4 1.0 O F:ARG229 3.6 42.7 1.0 C F:ARG229 3.7 43.9 1.0 N F:VAL230 3.7 45.0 1.0 C25 A:6AK403 4.0 46.0 1.0 C27 A:6AK403 4.0 47.8 1.0 CB F:VAL230 4.1 39.9 1.0 CB F:ARG229 4.2 49.7 1.0 CB F:HIS233 4.4 44.8 1.0 C26 A:6AK403 4.5 44.1 1.0 CA F:ARG229 4.6 47.6 1.0 C F:VAL230 4.8 40.9 1.0 CG F:HIS233 4.9 44.3 1.0

Chlorine binding site 5 out of 48 in the Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl- 1) Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl- 1) Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:44.7 occ:1.00 CL A:6AK404 0.0 44.7 1.0 C03 A:6AK404 1.7 40.9 1.0 C04 A:6AK404 2.7 37.4 1.0 C02 A:6AK404 2.7 41.8 1.0 C19 A:6AK404 2.9 40.0 1.0 C17 A:6AK404 3.3 38.5 1.0 C27 G:6AK404 3.4 29.9 1.0 C18 A:6AK404 3.5 34.4 1.0 C29 G:6AK404 3.7 20.4 1.0 O01 G:6AK403 3.8 48.1 1.0 C20 A:6AK404 3.8 38.1 1.0 C10 G:6AK404 4.0 45.8 1.0 C05 A:6AK404 4.0 38.1 1.0 C01 A:6AK404 4.0 37.7 1.0 C28 G:6AK404 4.0 30.3 1.0 C18 G:6AK404 4.2 34.1 1.0 N03 A:6AK404 4.2 39.2 1.0 C27 G:6AK403 4.3 45.6 1.0 C13 G:6AK404 4.4 57.1 1.0 C26 G:6AK403 4.5 46.7 1.0 C26 G:6AK404 4.5 36.3 1.0 N04 A:6AK404 4.5 37.0 1.0 C06 A:6AK404 4.5 38.5 1.0 C05 G:6AK403 4.5 37.8 1.0 C21 A:6AK404 4.6 39.9 1.0 O01 G:6AK404 4.7 38.8 1.0 C10 G:6AK403 4.7 45.1 1.0 N02 G:6AK404 4.9 60.1 1.0 C15 G:6AK404 4.9 58.3 1.0

Chlorine binding site 6 out of 48 in the Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl- 1) Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl- 1) Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:66.3 occ:1.00 CL2 A:6AK404 0.0 66.3 1.0 C22 A:6AK404 1.7 62.2 1.0 C23 A:6AK404 2.7 61.0 1.0 C28 A:6AK404 2.7 62.1 1.0 N A:LEU216 3.0 65.1 1.0 C24 A:6AK404 3.0 61.2 1.0 O A:MET212 3.2 76.7 1.0 C29 A:6AK404 3.2 62.5 1.0 CA A:LEU216 3.4 63.8 1.0 CB A:LYS215 3.7 69.0 1.0 C A:LYS215 4.0 69.7 1.0 C25 A:6AK404 4.0 61.2 1.0 C27 A:6AK404 4.0 62.2 1.0 CB A:LEU216 4.2 63.6 1.0 CG A:LYS215 4.2 68.8 1.0 O A:LEU213 4.3 70.8 1.0 CA A:LYS215 4.3 70.8 1.0 C A:MET212 4.4 68.8 1.0 SD A:MET212 4.5 52.8 1.0 C26 A:6AK404 4.5 61.9 1.0 N A:LYS215 4.6 70.8 1.0 C A:LEU213 4.6 68.3 1.0 CA A:LEU213 4.7 63.8 1.0 C A:LEU216 4.7 63.6 1.0

Chlorine binding site 7 out of 48 in the Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl- 1) Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl- 1) Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:52.0 occ:1.00 CL B:6AK402 0.0 52.0 1.0 C03 B:6AK402 1.7 49.3 1.0 C04 B:6AK402 2.7 42.4 1.0 C02 B:6AK402 2.7 47.8 1.0 C19 B:6AK402 2.9 53.5 1.0 C B:ALA109 3.2 43.7 1.0 O B:ALA109 3.2 43.1 1.0 N B:GLN110 3.2 42.9 1.0 C17 B:6AK402 3.3 57.4 1.0 CA B:GLN110 3.4 45.5 1.0 C18 B:6AK402 3.5 59.4 1.0 CB B:ALA109 3.5 40.9 1.0 C20 B:6AK402 3.8 51.6 1.0 CA B:ALA109 4.0 41.7 1.0 C05 B:6AK402 4.0 40.7 1.0 C01 B:6AK402 4.0 38.8 1.0 CB B:GLN110 4.1 48.2 1.0 N03 B:6AK402 4.2 53.8 1.0 C06 B:6AK402 4.5 36.9 1.0 N04 B:6AK402 4.5 54.0 1.0 C21 B:6AK402 4.6 44.3 1.0 O B:MET106 4.6 45.5 1.0 C B:GLN110 4.6 44.3 1.0 CG2 B:VAL44 5.0 34.9 1.0

Chlorine binding site 8 out of 48 in the Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl- 1) Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl- 1) Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:57.1 occ:1.00 CL2 B:6AK402 0.0 57.1 1.0 C22 B:6AK402 1.7 50.5 1.0 C23 B:6AK402 2.7 42.0 1.0 C28 B:6AK402 2.7 44.4 1.0 C24 B:6AK402 3.0 36.5 1.0 C29 B:6AK402 3.0 40.4 1.0 O G:ARG229 3.4 40.2 1.0 C G:ARG229 3.6 40.1 1.0 N G:VAL230 3.8 44.8 1.0 CA G:VAL230 3.9 45.6 1.0 CB G:ARG229 3.9 41.7 1.0 C25 B:6AK402 4.0 45.5 1.0 C27 B:6AK402 4.0 45.6 1.0 CG2 G:VAL230 4.2 46.6 1.0 CA G:ARG229 4.4 48.7 1.0 CB G:HIS233 4.5 45.5 1.0 C26 B:6AK402 4.5 48.9 1.0 CB G:VAL230 4.6 45.9 1.0

Chlorine binding site 9 out of 48 in the Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl- 1) Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl- 1) Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:44.9 occ:1.00 CL B:6AK403 0.0 44.9 1.0 C03 B:6AK403 1.7 43.0 1.0 C04 B:6AK403 2.7 37.4 1.0 C02 B:6AK403 2.7 36.5 1.0 C19 B:6AK403 2.9 44.5 1.0 C20 B:6AK403 3.3 49.6 1.0 O B:ALA208 3.3 66.1 1.0 CB B:PHE209 3.5 62.7 1.0 CG B:MET212 3.5 64.7 1.0 C21 B:6AK403 3.7 50.2 1.0 C17 B:6AK403 3.7 43.3 1.0 C B:ALA208 3.8 65.1 1.0 CB B:MET212 3.8 66.8 1.0 CD2 B:PHE209 3.9 58.7 1.0 CA B:PHE209 3.9 63.7 1.0 N B:PHE209 3.9 62.1 1.0 C05 B:6AK403 4.0 33.8 1.0 C01 B:6AK403 4.0 31.2 1.0 SD B:MET212 4.2 64.0 1.0 CG B:PHE209 4.2 60.4 1.0 N04 B:6AK403 4.2 48.6 1.0 N03 B:6AK403 4.4 46.5 1.0 C18 B:6AK403 4.5 40.1 1.0 C06 B:6AK403 4.5 36.0 1.0 CB B:ALA208 4.6 62.8 1.0 CA B:ALA208 4.8 64.4 1.0

Chlorine binding site 10 out of 48 in the Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl- 1) Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl- 1) Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:32.6 occ:1.00 CL2 B:6AK403 0.0 32.6 1.0 C22 B:6AK403 1.7 22.3 1.0 C23 B:6AK403 2.7 26.4 1.0 C28 B:6AK403 2.7 22.3 1.0 C24 B:6AK403 3.0 25.3 1.0 C29 B:6AK403 3.0 29.3 1.0 CD2 B:PHE227 3.7 60.4 1.0 C25 B:6AK403 4.0 26.0 1.0 C27 B:6AK403 4.0 27.8 1.0 CD1 B:LEU271 4.1 54.6 1.0 SD B:MET231 4.1 49.4 1.0 CB B:PHE227 4.1 56.5 1.0 CE2 B:PHE251 4.2 48.0 1.0 CG B:PHE227 4.4 59.8 1.0 CD2 B:PHE251 4.5 44.3 1.0 C26 B:6AK403 4.5 33.3 1.0 CE B:MET231 4.6 48.3 1.0 CG B:MET231 4.6 47.5 1.0 CE2 B:PHE227 4.7 63.5 1.0 CG2 B:VAL255 5.0 47.7 1.0

B.Zhao, A.L.Arnold, M.A.Coronel, J.H.Lee, T.Lee, E.T.Olejniczak, S.W.Fesik. Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors. Biochemistry V. 57 4952 2018.
ISSN: ISSN 1520-4995
PubMed: 30011190
DOI: 10.1021/ACS.BIOCHEM.8B00626