Fluorine 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:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine 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 Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of the Mbp-MCL1 Complex with Highly Selective and Potent Inhibitor of MCL1, PDB code: 5lof:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 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 Fluorine with other atoms in the F 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:F401 b:59.6 occ:1.00 F1 A:70R401 0.0 59.6 1.0 C10 A:70R401 1.3 63.3 1.0 F3 A:70R401 2.1 62.9 1.0 F2 A:70R401 2.1 60.0 1.0 C9 A:70R401 2.4 55.2 1.0 N2 A:70R401 2.9 53.7 1.0 N1 A:70R401 3.0 56.0 1.0 CA A:GLY262 3.2 39.7 1.0 C A:GLY262 4.0 44.4 1.0 O A:GLY262 4.0 46.0 1.0 C6 A:70R401 4.1 47.8 1.0 C8 A:70R401 4.2 52.0 1.0 N A:GLY262 4.3 42.7 1.0 CZ A:PHE319 4.5 43.7 1.0 C7 A:70R401 4.7 47.5 1.0 CE1 A:PHE319 4.7 43.8 1.0 C5 A:70R401 4.9 47.6 1.0 CG2 A:VAL220 4.9 35.7 1.0

Fluorine binding site 2 out of 4 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 Fluorine with other atoms in the F binding site number 2 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:F401 b:60.0 occ:1.00 F2 A:70R401 0.0 60.0 1.0 C10 A:70R401 1.3 63.3 1.0 F1 A:70R401 2.1 59.6 1.0 F3 A:70R401 2.2 62.9 1.0 C9 A:70R401 2.3 55.2 1.0 N2 A:70R401 2.8 53.7 1.0 OG1 A:THR266 3.2 41.1 1.0 C6 A:70R401 3.3 47.8 1.0 CG2 A:VAL220 3.3 35.7 1.0 O A:GLY262 3.4 46.0 1.0 C5 A:70R401 3.5 47.6 1.0 N1 A:70R401 3.6 56.0 1.0 CA A:GLY262 4.0 39.7 1.0 C A:GLY262 4.0 44.4 1.0 CG1 A:VAL265 4.2 55.5 1.0 C7 A:70R401 4.3 47.5 1.0 C8 A:70R401 4.4 52.0 1.0 CB A:THR266 4.6 42.5 1.0 CB A:VAL220 4.6 38.2 1.0 CB A:VAL265 4.7 46.5 1.0 CG1 A:VAL220 4.7 40.7 1.0 N A:THR266 4.8 37.1 1.0 O1 A:70R401 4.8 40.7 1.0 O A:HOH613 4.9 64.3 1.0 CA A:THR266 5.0 37.5 1.0

Fluorine binding site 3 out of 4 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 Fluorine with other atoms in the F binding site number 3 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:F401 b:62.9 occ:1.00 F3 A:70R401 0.0 62.9 1.0 C10 A:70R401 1.3 63.3 1.0 F1 A:70R401 2.1 59.6 1.0 F2 A:70R401 2.2 60.0 1.0 C9 A:70R401 2.4 55.2 1.0 CG2 A:VAL220 3.7 35.7 1.0 N2 A:70R401 3.7 53.7 1.0 O A:HOH663 3.7 55.7 1.0 O A:HOH613 3.7 64.3 1.0 O A:HOH606 4.1 40.1 1.0 N1 A:70R401 4.4 56.0 1.0 C6 A:70R401 4.6 47.8 1.0 C5 A:70R401 4.8 47.6 1.0 CG1 A:VAL216 4.9 40.1 1.0

Fluorine binding site 4 out of 4 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 Fluorine with other atoms in the F binding site number 4 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:F401 b:69.9 occ:1.00 F4 A:70R401 0.0 69.9 1.0 C24 A:70R401 1.3 63.8 1.0 O3 A:70R401 2.4 58.3 1.0 C23 A:70R401 2.5 57.7 1.0 CD2 A:LEU246 2.9 82.5 1.0 CG A:MET250 3.1 71.9 1.0 C21 A:70R401 3.5 51.3 1.0 C22 A:70R401 3.6 60.0 1.0 N A:MET250 3.6 75.2 1.0 CB A:VAL249 3.7 80.5 1.0 O A:LEU246 3.8 86.2 1.0 CE2 A:PHE270 3.8 51.1 1.0 CG1 A:VAL249 3.9 85.0 1.0 CA A:MET250 4.0 71.2 1.0 CD1 A:LEU235 4.0 87.0 1.0 CB A:MET250 4.1 71.8 1.0 CE A:MET250 4.2 71.4 1.0 C A:VAL249 4.3 77.0 1.0 CG A:LEU246 4.4 83.0 1.0 SD A:MET250 4.5 72.9 1.0 CD2 A:PHE270 4.5 48.3 1.0 CA A:VAL249 4.7 75.1 1.0 C A:LEU246 4.7 81.4 1.0 CG2 A:VAL249 4.7 78.1 1.0 CZ A:PHE270 4.7 50.9 1.0 C20 A:70R401 4.8 51.3 1.0 CA A:LEU246 4.9 83.6 1.0 O A:VAL249 5.0 66.6 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