Chlorine in PDB 5if4: Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors Using Structure-Based Design

The structure of Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors Using Structure-Based Design, PDB code: 5if4 was solved by B.Zhao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.31 / 2.39
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.748, 87.842, 54.072, 90.00, 99.68, 90.00
R / Rfree (%)	15.6 / 21.8

The binding sites of Chlorine atom in the Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors Using Structure-Based Design (pdb code 5if4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors Using Structure-Based Design, PDB code: 5if4:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors Using Structure-Based Design


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors Using Structure-Based Design within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl400 b:30.4 occ:1.00 CL A:6AK400 0.0 30.4 1.0 C03 A:6AK400 1.7 27.7 1.0 C04 A:6AK400 2.7 29.5 1.0 C02 A:6AK400 2.7 25.9 1.0 C19 A:6AK400 3.0 29.6 1.0 O A:ALA227 3.2 24.6 1.0 CB A:MET231 3.4 26.3 1.0 C20 A:6AK400 3.6 37.0 1.0 C A:ALA227 3.6 33.9 1.0 C17 A:6AK400 3.6 21.8 1.0 CD2 A:PHE228 3.8 23.0 1.0 CB A:ALA227 3.9 28.7 1.0 C05 A:6AK400 4.0 16.8 1.0 C01 A:6AK400 4.0 24.1 1.0 C21 A:6AK400 4.0 27.9 1.0 N A:PHE228 4.0 36.3 1.0 CG A:MET231 4.0 30.4 1.0 CE A:MET231 4.0 29.8 1.0 CA A:PHE228 4.1 37.3 1.0 CE2 A:PHE228 4.2 26.4 1.0 C18 A:6AK400 4.3 29.1 1.0 CA A:ALA227 4.3 27.2 1.0 N03 A:6AK400 4.4 42.8 1.0 N04 A:6AK400 4.4 41.2 1.0 C06 A:6AK400 4.5 26.1 1.0 CA A:MET231 4.8 32.4 1.0 N A:MET231 4.9 32.7 1.0 CE1 A:PHE270 4.9 30.5 1.0 CG A:PHE228 4.9 31.1 1.0 SD A:MET231 4.9 47.5 1.0

Chlorine binding site 2 out of 4 in the Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors Using Structure-Based Design


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors Using Structure-Based Design within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl400 b:33.9 occ:1.00 CL2 A:6AK400 0.0 33.9 1.0 C22 A:6AK400 1.7 29.5 1.0 C28 A:6AK400 2.7 30.8 1.0 C23 A:6AK400 2.7 23.0 1.0 C29 A:6AK400 3.0 17.1 1.0 C24 A:6AK400 3.0 19.5 1.0 CD1 A:LEU246 3.8 49.5 1.0 C27 A:6AK400 4.0 21.6 1.0 C25 A:6AK400 4.0 21.2 1.0 CE2 A:PHE270 4.0 23.5 1.0 CB A:LEU246 4.1 45.3 1.0 CD2 A:PHE270 4.3 22.2 1.0 CG A:LEU246 4.3 46.0 1.0 CG A:MET250 4.4 33.6 1.0 CD1 A:LEU235 4.4 41.1 1.0 CD2 A:LEU246 4.4 42.4 1.0 C26 A:6AK400 4.5 22.3 1.0 SD A:MET250 4.6 37.9 1.0 O A:LEU246 4.7 40.9 1.0 CB A:MET250 4.7 30.9 1.0 CG2 A:VAL274 4.8 16.5 1.0 CD1 A:LEU290 4.9 36.5 1.0

Chlorine binding site 3 out of 4 in the Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors Using Structure-Based Design


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors Using Structure-Based Design within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl400 b:35.9 occ:1.00 CL B:6AK400 0.0 35.9 1.0 C03 B:6AK400 1.7 35.9 1.0 C02 B:6AK400 2.7 33.8 1.0 C04 B:6AK400 2.7 31.7 1.0 C19 B:6AK400 2.9 36.4 1.0 O B:ALA227 3.4 32.4 1.0 CB B:MET231 3.4 36.7 1.0 C20 B:6AK400 3.5 35.5 1.0 CD1 B:PHE228 3.6 27.4 1.0 C17 B:6AK400 3.7 35.0 1.0 C B:ALA227 3.8 35.3 1.0 C21 B:6AK400 3.9 32.8 1.0 CG B:MET231 3.9 43.3 1.0 C01 B:6AK400 4.0 33.5 1.0 C05 B:6AK400 4.0 33.7 1.0 CE1 B:PHE228 4.0 35.7 1.0 N B:PHE228 4.1 33.5 1.0 CA B:PHE228 4.1 32.4 1.0 CB B:ALA227 4.2 33.0 1.0 CE B:MET231 4.2 61.2 1.0 C18 B:6AK400 4.3 29.1 1.0 N04 B:6AK400 4.4 38.1 1.0 N03 B:6AK400 4.4 36.1 1.0 C06 B:6AK400 4.5 36.6 1.0 CA B:ALA227 4.6 42.1 1.0 CG B:PHE228 4.7 31.6 1.0 CE1 B:PHE270 4.7 22.9 1.0 CA B:MET231 4.8 28.2 1.0 CD1 B:PHE270 4.8 20.4 1.0 SD B:MET231 4.9 51.9 1.0 N B:MET231 4.9 31.1 1.0

Chlorine binding site 4 out of 4 in the Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors Using Structure-Based Design


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors Using Structure-Based Design within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl400 b:34.1 occ:1.00 CL2 B:6AK400 0.0 34.1 1.0 C22 B:6AK400 1.7 21.1 1.0 C28 B:6AK400 2.7 21.1 1.0 C23 B:6AK400 2.7 19.8 1.0 C29 B:6AK400 3.0 29.6 1.0 C24 B:6AK400 3.0 17.5 1.0 CE2 B:PHE270 3.8 25.0 1.0 CD1 B:LEU246 3.9 22.6 1.0 CE B:MET250 4.0 33.7 1.0 C25 B:6AK400 4.0 24.3 1.0 C27 B:6AK400 4.0 24.8 1.0 CD2 B:PHE270 4.1 16.9 1.0 CB B:LEU246 4.3 39.8 1.0 CD1 B:LEU235 4.4 34.1 1.0 CG B:LEU246 4.4 32.8 1.0 CD2 B:LEU246 4.4 25.0 1.0 C26 B:6AK400 4.5 30.2 1.0 CG B:MET250 4.6 38.8 1.0 CG2 B:VAL274 4.6 19.6 1.0 SD B:MET250 4.9 41.4 1.0 CB B:MET250 4.9 34.3 1.0 CD1 B:LEU290 5.0 27.9 1.0

T.Lee, Z.Bian, B.Zhao, L.J.Hogdal, J.L.Sensintaffar, C.M.Goodwin, J.Belmar, S.Shaw, J.C.Tarr, N.Veerasamy, S.M.Matulis, B.Koss, M.A.Fischer, A.L.Arnold, D.V.Camper, C.F.Browning, O.W.Rossanese, A.Budhraja, J.Opferman, L.H.Boise, M.R.Savona, A.Letai, E.T.Olejniczak, S.W.Fesik. Discovery and Biological Characterization of Potent Myeloid Cell Leukemia-1 Inhibitors. Febs Lett. V. 591 240 2017.
ISSN: ISSN 1873-3468
PubMed: 27878989
DOI: 10.1002/1873-3468.12497