Chlorine in PDB 5lof: Crystal Structure of the Mbp-MCL1 Complex with Highly Selective and Potent Inhibitor of MCL1

The structure of Crystal Structure of the Mbp-MCL1 Complex with Highly Selective and Potent Inhibitor of MCL1, PDB code: 5lof was solved by P.Dokurno, A.Kotschy, Z.Szlavik, J.Murray, J.Davidson, M.Csekei, A.Paczal, Z.Szabo, S.Sipos, G.Radics, A.Proszenyak, B.Balint, L.Ondi, G.Blasko, A.Robertson, A.Surgenor, I.Chen, N.Matassova, J.Smith, C.Pedder, C.Graham, O.Geneste, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.20
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	99.400, 136.760, 38.330, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 23.5

The structure of Crystal Structure of the Mbp-MCL1 Complex with Highly Selective and Potent Inhibitor of MCL1 also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Mbp-MCL1 Complex with Highly Selective and Potent Inhibitor of MCL1 (pdb code 5lof). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of the Mbp-MCL1 Complex with Highly Selective and Potent Inhibitor of MCL1, PDB code: 5lof:

Chlorine binding site 1 out of 1 in the Crystal Structure of the Mbp-MCL1 Complex with Highly Selective and Potent Inhibitor of MCL1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Mbp-MCL1 Complex with Highly Selective and Potent Inhibitor of MCL1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:61.5 occ:1.00 CL1 A:70R401 0.0 61.5 1.0 C28 A:70R401 1.7 74.4 1.0 C29 A:70R401 2.7 74.6 1.0 C26 A:70R401 2.7 69.5 1.0 O4 A:70R401 2.9 81.4 1.0 C27 A:70R401 3.0 75.7 1.0 O A:ALA227 3.3 53.2 1.0 C A:ALA227 3.6 51.5 1.0 CB A:ALA227 3.8 52.4 1.0 CB A:MET231 3.8 68.6 1.0 CD1 A:PHE228 3.9 50.9 1.0 C37 A:70R401 4.0 75.0 1.0 C25 A:70R401 4.0 62.2 1.0 N A:PHE228 4.0 50.5 1.0 C13 A:70R401 4.0 44.1 1.0 C30 A:70R401 4.2 86.9 1.0 CA A:PHE228 4.2 51.0 1.0 CA A:ALA227 4.3 49.0 1.0 CE1 A:PHE228 4.3 44.6 1.0 C32 A:70R401 4.4 0.9 1.0 C38 A:70R401 4.5 69.3 1.0 C14 A:70R401 4.5 44.0 1.0 SD A:MET231 4.6 75.7 1.0 CG A:MET231 4.6 68.3 1.0 C31 A:70R401 4.8 93.6 1.0 CG A:PHE228 4.9 54.5 1.0 C22 A:70R401 5.0 60.0 1.0

A.Kotschy, Z.Szlavik, J.Murray, J.Davidson, A.L.Maragno, G.Le Toumelin-Braizat, M.Chanrion, G.L.Kelly, J.N.Gong, D.M.Moujalled, A.Bruno, M.Csekei, A.Paczal, Z.B.Szabo, S.Sipos, G.Radics, A.Proszenyak, B.Balint, L.Ondi, G.Blasko, A.Robertson, A.Surgenor, P.Dokurno, I.Chen, N.Matassova, J.Smith, C.Pedder, C.Graham, A.Studeny, G.Lysiak-Auvity, A.M.Girard, F.Grave, D.Segal, C.D.Riffkin, G.Pomilio, L.C.Galbraith, B.J.Aubrey, M.S.Brennan, M.J.Herold, C.Chang, G.Guasconi, N.Cauquil, F.Melchiore, N.Guigal-Stephan, B.Lockhart, F.Colland, J.A.Hickman, A.W.Roberts, D.C.Huang, A.H.Wei, A.Strasser, G.Lessene, O.Geneste. The MCL1 Inhibitor S63845 Is Tolerable and Effective in Diverse Cancer Models. Nature V. 538 477 2016.
ISSN: ESSN 1476-4687
PubMed: 27760111
DOI: 10.1038/NATURE19830