Chlorine in PDB 6ybg: Structure of Mcl-1 in Complex with Compound 2G

The structure of Structure of Mcl-1 in Complex with Compound 2G, PDB code: 6ybg 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 / 2.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	126.749, 79.061, 42.294, 90.00, 98.86, 90.00
R / Rfree (%)	18 / 23.5

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

Chlorine binding site 1 out of 5 in the Structure of Mcl-1 in Complex with Compound 2G


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Mcl-1 in Complex with Compound 2G within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:37.2 occ:1.00 CL1 A:OJT401 0.0 37.2 1.0 C18 A:OJT401 1.7 31.4 1.0 C17 A:OJT401 2.7 34.9 1.0 C19 A:OJT401 2.7 33.3 1.0 CG A:MET250 3.6 40.3 1.0 CE2 A:PHE270 3.7 33.4 1.0 CD1 A:LEU235 3.9 40.3 1.0 C20 A:OJT401 4.0 33.2 1.0 CD2 A:LEU246 4.0 34.6 1.0 C16 A:OJT401 4.0 31.8 1.0 CD2 A:PHE270 4.1 31.8 1.0 CG1 A:VAL249 4.1 37.2 1.0 SD A:MET250 4.3 35.2 0.8 CD1 A:LEU246 4.4 36.1 1.0 CB A:LEU246 4.4 37.8 1.0 CG A:LEU246 4.5 34.9 1.0 C21 A:OJT401 4.5 33.3 1.0 O A:HOH520 4.6 66.9 1.0 O A:LEU246 4.7 39.1 1.0 CZ A:PHE270 4.8 36.0 1.0 CD2 A:LEU235 4.8 36.4 1.0 CB A:MET250 5.0 33.9 1.0 CG A:LEU235 5.0 38.5 1.0

Chlorine binding site 2 out of 5 in the Structure of Mcl-1 in Complex with Compound 2G


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Mcl-1 in Complex with Compound 2G within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:39.7 occ:1.00 CL2 A:OJT401 0.0 39.7 1.0 C25 A:OJT401 1.7 39.8 1.0 C26 A:OJT401 2.7 40.0 1.0 C23 A:OJT401 2.7 33.7 1.0 O3 A:OJT401 2.8 46.8 1.0 C24 A:OJT401 3.1 32.5 1.0 CB A:MET231 3.4 41.5 1.0 O A:ALA227 3.5 35.5 1.0 C8 A:OJT401 3.7 46.2 1.0 CG A:MET231 3.8 42.0 1.0 C A:ALA227 3.8 33.6 1.0 CD1 A:PHE228 3.9 35.6 1.0 CE A:MET231 3.9 41.9 1.0 C34 A:OJT401 4.0 40.2 1.0 C22 A:OJT401 4.0 34.0 1.0 N A:PHE228 4.2 33.3 1.0 C27 A:OJT401 4.2 59.4 1.0 C9 A:OJT401 4.2 41.8 1.0 CE1 A:PHE228 4.2 34.3 1.0 C33 A:OJT401 4.3 89.1 1.0 CA A:PHE228 4.3 33.3 1.0 CB A:ALA227 4.3 37.2 1.0 C35 A:OJT401 4.5 41.0 1.0 CA A:ALA227 4.6 37.0 1.0 CE1 A:PHE270 4.7 33.2 1.0 C7 A:OJT401 4.7 42.3 1.0 SD A:MET231 4.7 41.9 1.0 CA A:MET231 4.8 39.1 1.0 C28 A:OJT401 4.8 67.8 1.0 CD1 A:PHE270 4.9 34.9 1.0 N3 A:OJT401 5.0 87.5 1.0 CG A:PHE228 5.0 35.5 1.0

Chlorine binding site 3 out of 5 in the Structure of Mcl-1 in Complex with Compound 2G


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Mcl-1 in Complex with Compound 2G within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:86.7 occ:1.00 CG A:GLU317 3.7 55.3 0.8 OE2 A:GLU317 3.8 53.9 0.5 CE1 B:PHE319 4.2 38.4 1.0 CA B:GLY262 4.2 37.8 1.0 CD A:GLU317 4.3 52.3 0.5 CG2 B:VAL220 4.8 44.0 1.0 NH1 A:ARG310 4.8 48.5 0.8 CA A:PHE318 4.8 63.5 1.0 CG1 B:VAL216 4.8 53.5 1.0 N A:PHE318 4.8 61.0 1.0 O B:GLY262 4.8 36.7 1.0 CZ B:PHE319 4.8 37.3 1.0 CB A:GLU317 5.0 50.7 1.0

Chlorine binding site 4 out of 5 in the Structure of Mcl-1 in Complex with Compound 2G


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Mcl-1 in Complex with Compound 2G within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:45.5 occ:1.00 CL1 B:OJT401 0.0 45.5 1.0 C18 B:OJT401 1.7 38.9 1.0 C19 B:OJT401 2.7 37.6 1.0 C17 B:OJT401 2.7 35.6 1.0 CD1 B:LEU246 3.1 78.5 1.0 CG B:MET250 3.6 59.1 1.0 CE2 B:PHE270 3.6 27.0 1.0 CG B:LEU246 3.7 65.2 1.0 O B:LEU246 3.8 50.7 1.0 CD1 B:LEU235 3.9 38.8 1.0 C20 B:OJT401 4.0 37.4 1.0 C16 B:OJT401 4.0 32.5 1.0 CD2 B:PHE270 4.1 26.2 1.0 N B:MET250 4.2 45.2 1.0 CB B:VAL249 4.4 41.4 1.0 C21 B:OJT401 4.5 36.4 1.0 CE B:MET250 4.5 61.8 1.0 C B:LEU246 4.5 51.2 1.0 CA B:MET250 4.6 47.9 1.0 CD2 B:LEU246 4.6 67.9 1.0 CB B:MET250 4.7 52.2 1.0 CG1 B:VAL249 4.7 39.8 1.0 CD2 B:LEU235 4.7 39.8 1.0 CZ B:PHE270 4.7 28.1 1.0 CA B:LEU246 4.8 50.9 1.0 SD B:MET250 4.8 61.5 0.8 C B:VAL249 4.8 44.8 1.0 CB B:LEU246 4.8 56.9 1.0 CG B:LEU235 4.9 40.2 1.0

Chlorine binding site 5 out of 5 in the Structure of Mcl-1 in Complex with Compound 2G


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of Mcl-1 in Complex with Compound 2G within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:38.3 occ:1.00 CL2 B:OJT401 0.0 38.3 1.0 C25 B:OJT401 1.7 37.0 1.0 C26 B:OJT401 2.7 43.4 1.0 C23 B:OJT401 2.7 33.8 1.0 O3 B:OJT401 2.8 45.0 1.0 C24 B:OJT401 3.0 29.2 1.0 O B:ALA227 3.5 30.6 1.0 CB B:MET231 3.5 36.3 1.0 C8 B:OJT401 3.7 42.9 1.0 C B:ALA227 3.8 31.5 1.0 CG B:MET231 3.9 37.9 1.0 C34 B:OJT401 3.9 41.4 1.0 CD1 B:PHE228 4.0 34.7 1.0 C22 B:OJT401 4.0 35.0 1.0 CE B:MET231 4.0 39.2 1.0 C33 B:OJT401 4.1 73.9 1.0 N B:PHE228 4.2 32.4 1.0 CB B:ALA227 4.2 36.0 1.0 C27 B:OJT401 4.2 51.7 1.0 CA B:PHE228 4.3 32.0 1.0 C9 B:OJT401 4.3 44.5 1.0 CE1 B:PHE228 4.4 30.3 1.0 C35 B:OJT401 4.4 37.4 1.0 CA B:ALA227 4.5 34.2 1.0 CE1 B:PHE270 4.7 30.5 1.0 C7 B:OJT401 4.7 39.1 1.0 C28 B:OJT401 4.8 59.9 1.0 CD1 B:PHE270 4.8 31.5 1.0 CA B:MET231 4.9 33.7 1.0 C32 B:OJT401 4.9 73.3 1.0 SD B:MET231 4.9 40.8 1.0 N3 B:OJT401 4.9 72.0 1.0 CG B:PHE228 5.0 33.1 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