Chlorine in PDB 8el1: Structure of Mbp-Mcl-1 in Complex with Abbv-467

The structure of Structure of Mbp-Mcl-1 in Complex with Abbv-467, PDB code: 8el1 was solved by R.A.Judge, A.S.Judd, A.J.Souers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.63 / 2.41
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	111.375, 79.617, 137.849, 90, 90.22, 90
R / Rfree (%)	19.7 / 29.1

The structure of Structure of Mbp-Mcl-1 in Complex with Abbv-467 also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Chlorine atom in the Structure of Mbp-Mcl-1 in Complex with Abbv-467 (pdb code 8el1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Structure of Mbp-Mcl-1 in Complex with Abbv-467, PDB code: 8el1:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Structure of Mbp-Mcl-1 in Complex with Abbv-467


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Mbp-Mcl-1 in Complex with Abbv-467 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl4000 b:40.5 occ:1.00 CL1 A:WME4000 0.0 40.5 1.0 C29 A:WME4000 1.7 41.2 1.0 C30 A:WME4000 2.7 42.2 1.0 C28 A:WME4000 2.7 41.2 1.0 O5 A:WME4000 3.0 42.6 1.0 C33 A:WME4000 3.0 40.6 1.0 CB A:MET231 3.2 56.8 1.0 CG A:MET231 3.4 57.8 1.0 C40 A:WME4000 3.4 43.0 1.0 CD1 A:PHE228 3.8 46.3 1.0 O6 A:WME4000 3.8 42.1 1.0 C31 A:WME4000 4.0 42.8 1.0 C24 A:WME4000 4.0 41.9 1.0 CE A:MET231 4.0 56.3 1.0 O A:ALA227 4.0 47.0 1.0 C41 A:WME4000 4.2 42.7 1.0 CE1 A:PHE270 4.2 40.7 1.0 CA A:PHE228 4.2 47.1 1.0 CE1 A:PHE228 4.3 46.8 1.0 CD1 A:PHE270 4.4 39.9 1.0 C35 A:WME4000 4.5 41.6 1.0 C A:ALA227 4.5 46.9 1.0 C46 A:WME4000 4.5 44.9 1.0 C32 A:WME4000 4.5 42.3 1.0 SD A:MET231 4.6 60.0 1.0 N A:PHE228 4.6 46.8 1.0 CZ A:PHE270 4.6 40.5 1.0 C42 A:WME4000 4.7 43.8 1.0 CA A:MET231 4.7 56.7 1.0 CG A:PHE228 4.8 46.1 1.0 O A:PHE228 4.9 47.6 1.0

Chlorine binding site 2 out of 8 in the Structure of Mbp-Mcl-1 in Complex with Abbv-467


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Mbp-Mcl-1 in Complex with Abbv-467 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl4000 b:43.4 occ:1.00 CL2 A:WME4000 0.0 43.4 1.0 C31 A:WME4000 1.7 42.8 1.0 C30 A:WME4000 2.7 42.2 1.0 C32 A:WME4000 2.7 42.3 1.0 O5 A:WME4000 2.9 42.6 1.0 C49 A:WME4000 3.0 42.0 1.0 C41 A:WME4000 3.6 42.7 1.0 C40 A:WME4000 3.8 43.0 1.0 C29 A:WME4000 4.0 41.2 1.0 C24 A:WME4000 4.0 41.9 1.0 C34 A:WME4000 4.3 41.6 1.0 C42 A:WME4000 4.4 43.8 1.0 C28 A:WME4000 4.5 41.2 1.0 O6 A:WME4000 4.7 42.1 1.0 N5 A:WME4000 4.8 44.6 1.0 C35 A:WME4000 4.9 41.6 1.0 CE A:MET231 5.0 56.3 1.0

Chlorine binding site 3 out of 8 in the Structure of Mbp-Mcl-1 in Complex with Abbv-467


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Mbp-Mcl-1 in Complex with Abbv-467 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl4000 b:51.0 occ:1.00 CL1 B:WME4000 0.0 51.0 1.0 C29 B:WME4000 1.7 50.7 1.0 C28 B:WME4000 2.7 50.6 1.0 C30 B:WME4000 2.7 50.6 1.0 O5 B:WME4000 3.0 50.3 1.0 C33 B:WME4000 3.0 50.5 1.0 C40 B:WME4000 3.3 50.1 1.0 O6 B:WME4000 3.7 49.2 1.0 O B:ALA227 3.8 52.4 1.0 CD1 B:PHE228 3.9 55.5 1.0 CB B:MET231 3.9 58.7 1.0 C31 B:WME4000 4.0 51.0 1.0 C24 B:WME4000 4.0 51.0 1.0 C41 B:WME4000 4.0 49.6 1.0 SD B:MET231 4.2 68.3 1.0 CA B:PHE228 4.2 53.7 1.0 CE1 B:PHE228 4.3 56.1 1.0 CD1 B:PHE270 4.3 46.0 1.0 C B:ALA227 4.3 52.8 1.0 CE1 B:PHE270 4.4 46.5 1.0 C35 B:WME4000 4.5 49.0 1.0 N B:PHE228 4.5 52.9 1.0 C32 B:WME4000 4.5 50.8 1.0 C42 B:WME4000 4.6 50.6 1.0 C43 B:WME4000 4.6 51.3 1.0 CG B:MET231 4.7 61.0 1.0 CG B:PHE228 4.7 54.6 1.0 CG B:PHE270 4.9 45.0 1.0 CZ B:PHE270 4.9 46.4 1.0 O B:PHE228 4.9 54.6 1.0

Chlorine binding site 4 out of 8 in the Structure of Mbp-Mcl-1 in Complex with Abbv-467


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Mbp-Mcl-1 in Complex with Abbv-467 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl4000 b:51.8 occ:1.00 CL2 B:WME4000 0.0 51.8 1.0 C31 B:WME4000 1.7 51.0 1.0 C30 B:WME4000 2.7 50.6 1.0 C32 B:WME4000 2.7 50.8 1.0 O5 B:WME4000 2.9 50.3 1.0 C49 B:WME4000 3.1 50.5 1.0 C41 B:WME4000 3.4 49.6 1.0 C40 B:WME4000 3.6 50.1 1.0 C24 B:WME4000 3.9 51.0 1.0 C29 B:WME4000 4.0 50.7 1.0 C34 B:WME4000 4.2 49.0 1.0 C42 B:WME4000 4.3 50.6 1.0 O6 B:WME4000 4.5 49.2 1.0 C28 B:WME4000 4.5 50.6 1.0 C35 B:WME4000 4.8 49.0 1.0 N5 B:WME4000 4.8 51.0 1.0

Chlorine binding site 5 out of 8 in the Structure of Mbp-Mcl-1 in Complex with Abbv-467


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of Mbp-Mcl-1 in Complex with Abbv-467 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl4000 b:60.4 occ:1.00 CL1 C:WME4000 0.0 60.4 1.0 C29 C:WME4000 1.7 60.8 1.0 C30 C:WME4000 2.7 61.2 1.0 C28 C:WME4000 2.7 61.0 1.0 O5 C:WME4000 2.9 61.5 1.0 C33 C:WME4000 3.0 60.8 1.0 C40 C:WME4000 3.4 61.7 1.0 CD1 C:PHE228 3.7 58.8 1.0 O6 C:WME4000 3.8 61.6 1.0 O C:ALA227 3.8 58.7 1.0 C31 C:WME4000 4.0 61.4 1.0 C24 C:WME4000 4.0 61.3 1.0 CA C:PHE228 4.0 59.7 1.0 CB C:MET231 4.1 70.6 1.0 C41 C:WME4000 4.1 61.8 1.0 C C:ALA227 4.1 58.7 1.0 CE1 C:PHE228 4.2 59.2 1.0 CE1 C:PHE270 4.2 48.2 1.0 SD C:MET231 4.3 77.5 1.0 N C:PHE228 4.3 59.0 1.0 CG C:MET231 4.3 72.6 1.0 C35 C:WME4000 4.4 61.1 1.0 CD1 C:PHE270 4.5 47.7 1.0 C32 C:WME4000 4.5 61.3 1.0 CZ C:PHE270 4.6 47.8 1.0 CG C:PHE228 4.6 58.4 1.0 C42 C:WME4000 4.7 61.9 1.0 N5 C:WME4000 4.8 62.5 1.0 O C:PHE228 4.8 61.5 1.0 CB C:ALA227 4.9 58.4 1.0 CB C:PHE228 4.9 58.8 1.0 C C:PHE228 4.9 61.3 1.0 C43 C:WME4000 4.9 62.7 1.0 C36 C:WME4000 5.0 60.9 1.0

Chlorine binding site 6 out of 8 in the Structure of Mbp-Mcl-1 in Complex with Abbv-467


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of Mbp-Mcl-1 in Complex with Abbv-467 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl4000 b:61.5 occ:1.00 CL2 C:WME4000 0.0 61.5 1.0 C31 C:WME4000 1.7 61.4 1.0 C32 C:WME4000 2.7 61.3 1.0 C30 C:WME4000 2.7 61.2 1.0 O5 C:WME4000 3.0 61.5 1.0 C49 C:WME4000 3.0 61.0 1.0 C41 C:WME4000 3.5 61.8 1.0 C40 C:WME4000 3.7 61.7 1.0 C29 C:WME4000 4.0 60.8 1.0 C24 C:WME4000 4.0 61.3 1.0 C34 C:WME4000 4.1 61.2 1.0 C42 C:WME4000 4.3 61.9 1.0 O6 C:WME4000 4.5 61.6 1.0 C28 C:WME4000 4.5 61.0 1.0 C35 C:WME4000 4.7 61.1 1.0 N5 C:WME4000 4.9 62.5 1.0

Chlorine binding site 7 out of 8 in the Structure of Mbp-Mcl-1 in Complex with Abbv-467


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Structure of Mbp-Mcl-1 in Complex with Abbv-467 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl4000 b:50.3 occ:1.00 CL1 D:WME4000 0.0 50.3 1.0 C29 D:WME4000 1.7 49.9 1.0 C30 D:WME4000 2.7 50.4 1.0 C28 D:WME4000 2.7 49.2 1.0 O5 D:WME4000 2.9 50.4 1.0 C33 D:WME4000 3.0 48.8 1.0 C40 D:WME4000 3.4 50.5 1.0 O6 D:WME4000 3.5 49.8 1.0 O D:ALA227 3.6 54.7 1.0 CB D:MET231 3.6 60.4 1.0 CD1 D:PHE228 3.8 51.9 1.0 C D:ALA227 3.9 54.6 1.0 C31 D:WME4000 3.9 50.9 1.0 CG D:MET231 4.0 61.2 1.0 C24 D:WME4000 4.0 49.0 1.0 C41 D:WME4000 4.0 50.2 1.0 CE2 D:PHE270 4.0 41.0 1.0 C35 D:WME4000 4.2 49.6 1.0 SD D:MET231 4.2 64.1 1.0 CE1 D:PHE228 4.2 52.1 1.0 N D:PHE228 4.2 54.1 1.0 CA D:PHE228 4.2 54.0 1.0 CB D:ALA227 4.4 54.7 1.0 CD2 D:PHE270 4.4 40.2 1.0 CZ D:PHE270 4.5 40.9 1.0 C32 D:WME4000 4.5 49.6 1.0 C43 D:WME4000 4.6 52.6 1.0 C36 D:WME4000 4.7 49.4 1.0 CA D:ALA227 4.7 54.7 1.0 C42 D:WME4000 4.7 51.2 1.0 CG D:PHE228 4.8 51.9 1.0 CA D:MET231 4.9 60.3 1.0 C34 D:WME4000 5.0 49.7 1.0

Chlorine binding site 8 out of 8 in the Structure of Mbp-Mcl-1 in Complex with Abbv-467


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Structure of Mbp-Mcl-1 in Complex with Abbv-467 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl4000 b:52.5 occ:1.00 CL2 D:WME4000 0.0 52.5 1.0 C31 D:WME4000 1.7 50.9 1.0 C30 D:WME4000 2.7 50.4 1.0 C32 D:WME4000 2.7 49.6 1.0 O5 D:WME4000 2.9 50.4 1.0 C49 D:WME4000 3.1 49.4 1.0 C41 D:WME4000 3.5 50.2 1.0 C40 D:WME4000 3.6 50.5 1.0 C29 D:WME4000 3.9 49.9 1.0 C24 D:WME4000 4.0 49.0 1.0 C42 D:WME4000 4.1 51.2 1.0 C34 D:WME4000 4.2 49.7 1.0 C28 D:WME4000 4.5 49.2 1.0 O6 D:WME4000 4.5 49.8 1.0 N5 D:WME4000 4.7 52.2 1.0 C35 D:WME4000 4.8 49.6 1.0

J.Yuda, C.Will, D.C.Phillips, L.Abraham, C.Alvey, A.Avigdor, W.Buck, L.Besenhofer, E.Boghaert, D.Cheng, D.Cojocari, K.Doyle, M.Hansen, K.Huang, E.F.Johnson, A.S.Judd, R.A.Judge, J.C.Kalvass, A.Kunzer, L.T.Lam, R.Li, R.L.Martin, A.Mastracchio, M.Mitten, A.Petrich, J.Wang, J.E.Ward, H.Zhang, X.Wang, J.E.Wolff, K.M.Bell-Mcguinn, A.J.Souers. Selective Mcl-1 Inhibitor Abbv-467 Is Efficacious in Tumor Models, Associated with Cardiac Troponin Increases in Patients To Be Published.