Chlorine in PDB 6ybj: Structure of Mbp-Mcl-1 in Complex with Compound 3E

The structure of Structure of Mbp-Mcl-1 in Complex with Compound 3E, PDB code: 6ybj was solved by P.Dokurno, A.E.Surgenor, J.B.Murray, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.50
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	99.930, 136.710, 38.340, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 23.7

The structure of Structure of Mbp-Mcl-1 in Complex with Compound 3E also contains other interesting chemical elements:

Fluorine

(F)

1 atom

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

Chlorine binding site 1 out of 2 in the Structure of Mbp-Mcl-1 in Complex with Compound 3E


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 Compound 3E within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:81.9 occ:1.00 O A:HOH725 3.6 58.5 1.0 O A:ALA155 3.9 50.8 1.0 CG1 A:VAL0 4.3 40.1 1.0 CB A:LYS4 4.4 56.7 1.0 CA A:LYS4 4.5 50.2 1.0 CG2 A:ILE3 4.5 43.0 1.0 CA A:GLY157 4.5 56.9 1.0 N A:GLY157 4.6 54.3 1.0 O A:ALA154 4.6 39.2 1.0 N A:LYS4 4.7 44.9 1.0 O A:VAL0 4.7 47.2 1.0 CG A:LYS4 4.8 62.6 1.0 C A:ALA155 4.8 46.0 1.0 C A:SER156 4.8 50.9 1.0

Chlorine binding site 2 out of 2 in the Structure of Mbp-Mcl-1 in Complex with Compound 3E


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 Compound 3E within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:72.1 occ:1.00 CL1 A:OJW403 0.0 72.1 1.0 C23 A:OJW403 1.7 77.3 1.0 C21 A:OJW403 2.7 70.2 1.0 C24 A:OJW403 2.7 82.3 1.0 O4 A:OJW403 2.9 88.7 1.0 C22 A:OJW403 3.0 74.0 1.0 O A:ALA227 3.2 72.3 1.0 C36 A:OJW403 3.3 74.2 1.0 C A:ALA227 3.6 68.6 1.0 CB A:ALA227 3.7 61.9 1.0 CB A:MET231 3.8 67.5 1.0 CD1 A:PHE228 3.9 63.0 1.0 C37 A:OJW403 4.0 72.7 1.0 C20 A:OJW403 4.0 65.8 1.0 C32 A:OJW403 4.0 81.3 1.0 C31 A:OJW403 4.0 0.5 1.0 CE A:MET231 4.2 69.3 1.0 CA A:ALA227 4.2 61.9 1.0 N A:PHE228 4.2 63.7 1.0 CE1 A:PHE228 4.3 60.3 1.0 C35 A:OJW403 4.3 68.0 1.0 C25 A:OJW403 4.3 0.3 1.0 CG A:MET231 4.4 73.8 1.0 C33 A:OJW403 4.5 74.6 1.0 CA A:PHE228 4.5 62.4 1.0 C30 A:OJW403 4.8 0.4 1.0 C26 A:OJW403 4.9 0.2 1.0

Z.Szlavik, M.Csekei, A.Paczal, Z.B.Szabo, S.Sipos, G.Radics, A.Proszenyak, B.Balint, J.Murray, J.Davidson, I.Chen, P.Dokurno, A.E.Surgenor, Z.M.Daniels, R.E.Hubbard, G.Le Toumelin-Braizat, A.Claperon, G.Lysiak-Auvity, A.M.Girard, A.Bruno, M.Chanrion, F.Colland, A.L.Maragno, D.Demarles, O.Geneste, A.Kotschy. Discovery of S64315, A Potent and Selective Mcl-1 Inhibitor. J.Med.Chem. V. 63 13762 2020.
ISSN: ISSN 0022-2623
PubMed: 33146521
DOI: 10.1021/ACS.JMEDCHEM.0C01234