Chlorine in PDB 6bw8: Mcl-1 Complexed with Small Molecules

The structure of Mcl-1 Complexed with Small Molecules, PDB code: 6bw8 was solved by B.Zhao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 2.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.178, 135.397, 95.750, 90.00, 90.12, 90.00
R / Rfree (%)	23.5 / 25.1

The binding sites of Chlorine atom in the Mcl-1 Complexed with Small Molecules (pdb code 6bw8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Mcl-1 Complexed with Small Molecules, PDB code: 6bw8:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Mcl-1 Complexed with Small Molecules


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mcl-1 Complexed with Small Molecules within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl400 b:43.3 occ:1.00 CL04 A:ECM400 0.0 43.3 1.0 C03 A:ECM400 1.8 40.6 1.0 C05 A:ECM400 2.7 40.9 1.0 C02 A:ECM400 2.8 40.2 1.0 C06 A:ECM400 3.0 41.5 1.0 C01 A:ECM400 3.1 40.6 1.0 CE A:MET250 3.9 39.5 1.0 C07 A:ECM400 4.0 40.8 1.0 C50 A:ECM400 4.0 40.3 1.0 CE2 A:PHE270 4.2 42.6 1.0 CB A:LEU246 4.3 47.9 1.0 CD2 A:PHE270 4.3 42.1 1.0 CD1 A:LEU246 4.4 48.0 1.0 CD1 A:LEU290 4.4 43.5 1.0 CG2 A:VAL274 4.5 41.7 1.0 C08 A:ECM400 4.6 40.5 1.0 CB A:MET250 4.6 43.6 1.0 CD1 A:LEU235 4.6 49.8 1.0 O A:LEU246 4.7 47.4 1.0 CG A:LEU246 4.8 48.3 1.0 CD2 A:LEU246 4.8 48.5 1.0 CG A:MET250 4.8 42.3 1.0

Chlorine binding site 2 out of 8 in the Mcl-1 Complexed with Small Molecules


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mcl-1 Complexed with Small Molecules within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl400 b:43.1 occ:1.00 CL40 A:ECM400 0.0 43.1 1.0 C39 A:ECM400 1.7 42.5 1.0 C41 A:ECM400 2.7 45.4 1.0 C38 A:ECM400 2.7 43.9 1.0 C42 A:ECM400 3.1 47.2 1.0 O A:ALA227 3.3 45.5 1.0 CD1 A:PHE228 3.3 44.5 1.0 CB A:MET231 3.5 49.9 1.0 C A:ALA227 3.6 45.2 1.0 C48 A:ECM400 3.6 47.5 1.0 CA A:PHE228 3.8 45.4 1.0 N A:PHE228 3.8 45.5 1.0 CE1 A:PHE228 3.8 44.1 1.0 C43 A:ECM400 3.9 46.9 1.0 C49 A:ECM400 3.9 48.0 1.0 CG A:MET231 4.0 48.5 1.0 C37 A:ECM400 4.0 43.5 1.0 C35 A:ECM400 4.0 44.0 1.0 CB A:ALA227 4.1 45.0 1.0 SD A:MET231 4.4 47.5 1.0 CG A:PHE228 4.4 44.5 1.0 CE1 A:PHE270 4.4 42.6 1.0 CA A:ALA227 4.4 45.4 1.0 N47 A:ECM400 4.5 48.6 1.0 C44 A:ECM400 4.5 46.7 1.0 C36 A:ECM400 4.5 41.5 1.0 N45 A:ECM400 4.6 48.6 1.0 CB A:PHE228 4.7 45.0 1.0 CZ A:PHE270 4.7 42.9 1.0 CD1 A:PHE270 4.8 42.1 1.0 C A:PHE228 4.8 45.9 1.0 CA A:MET231 4.8 51.6 1.0 O A:PHE228 4.9 46.1 1.0

Chlorine binding site 3 out of 8 in the Mcl-1 Complexed with Small Molecules


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Mcl-1 Complexed with Small Molecules within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl400 b:45.2 occ:1.00 CL04 B:ECM400 0.0 45.2 1.0 C03 B:ECM400 1.8 44.6 1.0 C05 B:ECM400 2.7 44.2 1.0 C02 B:ECM400 2.7 44.2 1.0 C06 B:ECM400 3.0 44.7 1.0 C01 B:ECM400 3.1 44.9 1.0 CE B:MET250 3.7 46.2 1.0 CD2 B:LEU246 3.9 48.0 1.0 CD1 B:LEU246 4.0 47.8 1.0 CD1 B:LEU235 4.0 47.7 1.0 C07 B:ECM400 4.0 43.4 1.0 C50 B:ECM400 4.0 43.4 1.0 CB B:LEU246 4.0 48.0 1.0 CB B:MET250 4.2 45.7 1.0 CG B:LEU246 4.2 48.3 1.0 CE2 B:PHE270 4.3 45.2 1.0 CD2 B:PHE270 4.4 44.6 1.0 CG B:MET250 4.4 45.1 1.0 O B:LEU246 4.5 47.2 1.0 C08 B:ECM400 4.5 43.6 1.0 SD B:MET250 4.8 45.4 1.0 CA B:MET250 4.8 45.5 1.0 CG2 B:VAL274 4.9 44.9 1.0

Chlorine binding site 4 out of 8 in the Mcl-1 Complexed with Small Molecules


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Mcl-1 Complexed with Small Molecules within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl400 b:42.5 occ:1.00 CL40 B:ECM400 0.0 42.5 1.0 C39 B:ECM400 1.7 42.0 1.0 C38 B:ECM400 2.7 42.0 1.0 C41 B:ECM400 2.7 42.9 1.0 C42 B:ECM400 3.0 42.6 1.0 O B:ALA227 3.1 46.3 1.0 CB B:MET231 3.3 48.5 1.0 SD B:MET231 3.4 48.5 1.0 C B:ALA227 3.5 45.9 1.0 C48 B:ECM400 3.6 45.1 1.0 CD1 B:PHE228 3.7 58.2 1.0 N B:PHE228 3.8 42.4 1.0 CA B:PHE228 3.9 42.8 1.0 C43 B:ECM400 3.9 43.9 1.0 C49 B:ECM400 3.9 45.2 1.0 CG B:MET231 3.9 48.5 1.0 C37 B:ECM400 4.0 42.0 1.0 CB B:ALA227 4.0 45.6 1.0 C35 B:ECM400 4.0 42.7 1.0 CE B:MET231 4.1 49.2 1.0 CE1 B:PHE228 4.2 56.8 1.0 CA B:ALA227 4.3 46.1 1.0 N47 B:ECM400 4.4 44.0 1.0 C36 B:ECM400 4.5 42.7 1.0 C44 B:ECM400 4.5 42.5 1.0 CA B:MET231 4.6 49.5 1.0 N45 B:ECM400 4.6 43.1 1.0 N B:MET231 4.6 48.8 1.0 CG B:PHE228 4.7 41.8 1.0 C B:PHE228 4.8 43.5 1.0 O B:PHE228 4.9 44.0 1.0 CB B:PHE228 4.9 42.4 1.0 CE1 B:PHE270 4.9 44.6 1.0

Chlorine binding site 5 out of 8 in the Mcl-1 Complexed with Small Molecules


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Mcl-1 Complexed with Small Molecules within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl400 b:47.1 occ:1.00 CL04 C:ECM400 0.0 47.1 1.0 C03 C:ECM400 1.8 47.3 1.0 C05 C:ECM400 2.7 47.5 1.0 C02 C:ECM400 2.8 48.8 1.0 C06 C:ECM400 3.0 46.4 1.0 C01 C:ECM400 3.1 49.7 1.0 CD1 C:LEU246 3.9 54.2 1.0 CB C:LEU246 3.9 54.8 1.0 C07 C:ECM400 4.0 48.6 1.0 C50 C:ECM400 4.0 49.6 1.0 CE2 C:PHE270 4.1 46.7 1.0 CD2 C:PHE270 4.2 47.4 1.0 CE C:MET250 4.3 48.3 1.0 CG C:LEU246 4.3 54.4 1.0 CD2 C:LEU246 4.4 54.7 1.0 CG2 C:VAL274 4.5 48.4 1.0 C08 C:ECM400 4.6 49.3 1.0 CD1 C:LEU235 4.6 48.6 1.0 O C:LEU246 4.6 55.5 1.0 CB C:MET250 4.8 49.6 1.0 CD1 C:LEU290 4.9 51.5 1.0

Chlorine binding site 6 out of 8 in the Mcl-1 Complexed with Small Molecules


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Mcl-1 Complexed with Small Molecules within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl400 b:46.8 occ:1.00 CL40 C:ECM400 0.0 46.8 1.0 C39 C:ECM400 1.7 47.5 1.0 C38 C:ECM400 2.7 47.4 1.0 C41 C:ECM400 2.7 47.6 1.0 C42 C:ECM400 3.1 46.3 1.0 O C:ALA227 3.1 48.6 1.0 C C:ALA227 3.4 49.6 1.0 CD1 C:PHE228 3.5 49.6 1.0 CB C:MET231 3.6 46.8 1.0 N C:PHE228 3.7 48.4 1.0 CA C:PHE228 3.7 48.7 1.0 C48 C:ECM400 3.7 45.9 1.0 CE C:MET231 3.7 46.9 1.0 C43 C:ECM400 3.8 46.1 1.0 CB C:ALA227 4.0 52.1 1.0 CE1 C:PHE270 4.0 47.0 1.0 C37 C:ECM400 4.0 47.8 1.0 CE1 C:PHE228 4.0 50.0 1.0 C35 C:ECM400 4.0 48.5 1.0 C49 C:ECM400 4.1 45.4 1.0 CG C:MET231 4.3 46.8 1.0 C44 C:ECM400 4.3 46.7 1.0 CA C:ALA227 4.3 50.8 1.0 CD1 C:PHE270 4.3 47.7 1.0 CZ C:PHE270 4.4 46.5 1.0 CG C:PHE228 4.5 50.1 1.0 N47 C:ECM400 4.5 45.6 1.0 C36 C:ECM400 4.5 48.5 1.0 N45 C:ECM400 4.6 45.9 1.0 C C:PHE228 4.7 48.4 1.0 CB C:PHE228 4.7 49.7 1.0 SD C:MET231 4.7 46.3 1.0 O C:PHE228 4.8 49.2 1.0 CA C:MET231 4.9 46.5 1.0 CG C:PHE270 4.9 47.9 1.0 N C:MET231 5.0 46.6 1.0

Chlorine binding site 7 out of 8 in the Mcl-1 Complexed with Small Molecules


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Mcl-1 Complexed with Small Molecules within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl400 b:51.7 occ:1.00 CL04 D:ECM400 0.0 51.7 1.0 C03 D:ECM400 1.8 52.4 1.0 C05 D:ECM400 2.7 52.6 1.0 C02 D:ECM400 2.7 52.4 1.0 C06 D:ECM400 3.0 52.5 1.0 C01 D:ECM400 3.1 51.6 1.0 CE2 D:PHE270 4.0 51.8 1.0 C07 D:ECM400 4.0 52.8 1.0 C50 D:ECM400 4.0 52.5 1.0 CD2 D:PHE270 4.0 51.4 1.0 CD1 D:LEU246 4.0 49.9 1.0 CE D:MET250 4.1 48.5 1.0 CD1 D:LEU290 4.2 48.1 1.0 CG2 D:VAL274 4.2 49.9 1.0 C08 D:ECM400 4.5 52.6 1.0 CD2 D:LEU246 4.6 51.4 1.0 CB D:LEU246 4.7 51.1 1.0 CG D:LEU246 4.7 50.5 1.0 CD1 D:LEU235 4.8 52.1 1.0 CG D:MET250 4.9 49.8 1.0

Chlorine binding site 8 out of 8 in the Mcl-1 Complexed with Small Molecules


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Mcl-1 Complexed with Small Molecules within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl400 b:55.9 occ:1.00 CL40 D:ECM400 0.0 55.9 1.0 C39 D:ECM400 1.7 55.5 1.0 C41 D:ECM400 2.7 56.9 1.0 C38 D:ECM400 2.7 55.6 1.0 O D:ALA227 2.9 58.1 1.0 C42 D:ECM400 3.0 57.2 1.0 C D:ALA227 3.1 57.8 1.0 CB D:ALA227 3.3 58.0 1.0 N D:PHE228 3.6 56.1 1.0 CD1 D:PHE228 3.6 54.2 1.0 C48 D:ECM400 3.7 59.4 1.0 CB D:MET231 3.7 55.2 1.0 C43 D:ECM400 3.7 59.3 1.0 CA D:ALA227 3.8 58.1 1.0 CE D:MET231 3.8 54.5 1.0 CA D:PHE228 3.9 55.1 1.0 C37 D:ECM400 4.0 55.6 1.0 C35 D:ECM400 4.0 56.9 1.0 C49 D:ECM400 4.1 57.6 1.0 CE1 D:PHE228 4.2 53.8 1.0 C44 D:ECM400 4.2 57.9 1.0 N47 D:ECM400 4.5 59.1 1.0 N45 D:ECM400 4.5 59.0 1.0 C36 D:ECM400 4.5 56.2 1.0 CG D:MET231 4.5 54.3 1.0 CG D:PHE228 4.7 53.9 1.0 SD D:MET231 4.8 54.7 1.0 N D:MET231 4.8 56.6 1.0 C D:PHE228 4.8 55.2 1.0 CA D:MET231 4.9 55.8 1.0 CE1 D:PHE270 4.9 52.7 1.0 CB D:PHE228 4.9 54.3 1.0

S.Shaw, Z.Bian, B.Zhao, J.C.Tarr, N.Veerasamy, K.O.Jeon, J.Belmar, A.L.Arnold, S.A.Fogarty, E.Perry, J.L.Sensintaffar, D.V.Camper, O.W.Rossanese, T.Lee, E.T.Olejniczak, S.W.Fesik. Optimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design. J. Med. Chem. V. 61 2410 2018.
ISSN: ISSN 1520-4804
PubMed: 29323899
DOI: 10.1021/ACS.JMEDCHEM.7B01155