Chlorine in PDB 5fdo: Mcl-1 Complexed with Small Molecule Inhibitor

The structure of Mcl-1 Complexed with Small Molecule Inhibitor, PDB code: 5fdo was solved by B.Zhao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.78 / 2.80
Space group	P 63 2 2
Cell size a, b, c (Å), α, β, γ (°)	149.870, 149.870, 121.381, 90.00, 90.00, 120.00
R / Rfree (%)	21.3 / 29.1

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

Chlorine binding site 1 out of 4 in the Mcl-1 Complexed with Small Molecule Inhibitor


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 Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl400 b:45.3 occ:1.00 CL1 A:5X2400 0.0 45.3 1.0 C14 A:5X2400 1.8 30.2 1.0 C21 A:5X2400 2.8 31.3 1.0 C16 A:5X2400 2.9 28.8 1.0 C22 A:5X2400 3.1 30.5 1.0 C17 A:5X2400 3.3 19.8 1.0 CD1 A:LEU246 3.5 38.4 1.0 CD1 A:LEU235 3.9 31.8 1.0 CD2 A:LEU246 4.1 30.7 1.0 CB A:LEU246 4.1 39.0 1.0 CG A:LEU246 4.1 39.6 1.0 CE2 A:PHE270 4.1 19.8 1.0 CG A:MET250 4.2 31.7 1.0 CE A:MET250 4.2 30.2 1.0 C20 A:5X2400 4.2 31.0 1.0 C18 A:5X2400 4.3 42.0 1.0 CD2 A:PHE270 4.6 28.5 1.0 SD A:MET250 4.6 35.3 1.0 C19 A:5X2400 4.8 42.7 1.0 CD1 A:LEU290 4.9 32.4 1.0 CB A:MET250 5.0 38.7 1.0 O A:LEU246 5.0 49.2 1.0

Chlorine binding site 2 out of 4 in the Mcl-1 Complexed with Small Molecule Inhibitor


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 Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl400 b:75.2 occ:1.00 CL1 B:5X2400 0.0 75.2 1.0 C14 B:5X2400 1.8 65.2 1.0 C21 B:5X2400 2.8 55.3 1.0 C16 B:5X2400 2.9 59.6 1.0 C22 B:5X2400 3.1 44.0 1.0 C17 B:5X2400 3.2 54.3 1.0 CD1 B:LEU246 3.6 66.5 1.0 CD2 B:LEU246 3.9 54.1 1.0 CB B:LEU246 4.0 52.0 1.0 SD B:MET250 4.1 72.4 1.0 CG B:LEU246 4.1 63.8 1.0 CD1 B:LEU235 4.2 63.1 1.0 C20 B:5X2400 4.3 61.7 1.0 C18 B:5X2400 4.3 58.9 1.0 CG B:MET250 4.4 73.1 1.0 CE1 B:PHE270 4.4 33.9 1.0 CB B:MET250 4.5 66.5 1.0 CD1 B:PHE270 4.7 38.1 1.0 CD1 B:LEU290 4.7 37.9 1.0 C19 B:5X2400 4.8 59.2 1.0 O B:LEU246 4.9 65.1 1.0

Chlorine binding site 3 out of 4 in the Mcl-1 Complexed with Small Molecule Inhibitor


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 Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl400 b:88.8 occ:1.00 CL1 C:5X2400 0.0 88.8 1.0 C14 C:5X2400 1.8 81.8 1.0 C21 C:5X2400 2.8 73.2 1.0 C16 C:5X2400 2.9 82.5 1.0 C22 C:5X2400 3.1 74.9 1.0 C17 C:5X2400 3.2 87.9 1.0 CD1 C:LEU246 4.1 77.4 1.0 CE1 C:PHE270 4.2 97.9 1.0 CD1 C:PHE270 4.2 78.2 1.0 C20 C:5X2400 4.2 68.0 1.0 SD C:MET250 4.2 79.1 1.0 C18 C:5X2400 4.3 72.0 1.0 CD1 C:LEU290 4.7 72.4 1.0 CD1 C:LEU235 4.7 81.5 1.0 C19 C:5X2400 4.8 71.1 1.0 CE C:MET250 4.8 79.3 1.0 CG C:LEU246 4.9 78.4 1.0 CB C:LEU246 4.9 76.8 1.0 CD1 C:ILE294 5.0 68.5 1.0

Chlorine binding site 4 out of 4 in the Mcl-1 Complexed with Small Molecule Inhibitor


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 Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl400 b:71.1 occ:1.00 CL1 D:5X2400 0.0 71.1 1.0 C14 D:5X2400 1.8 74.6 1.0 C21 D:5X2400 2.8 71.5 1.0 C16 D:5X2400 2.9 65.8 1.0 C22 D:5X2400 3.1 70.0 1.0 C17 D:5X2400 3.2 61.8 1.0 CD1 D:LEU246 3.7 81.5 1.0 CE D:MET250 3.9 93.8 1.0 CD2 D:LEU246 4.1 83.1 1.0 CE2 D:PHE270 4.1 90.4 1.0 CG D:LEU246 4.2 83.7 1.0 CB D:LEU246 4.2 78.4 1.0 C20 D:5X2400 4.2 67.2 1.0 C18 D:5X2400 4.3 69.9 1.0 CD2 D:PHE270 4.5 89.7 1.0 C19 D:5X2400 4.8 73.3 1.0 CD1 D:LEU290 4.8 78.0 1.0 CB D:MET250 4.9 84.9 1.0 CG D:LEU235 4.9 0.8 1.0 CD2 D:LEU235 4.9 0.8 1.0 CD1 D:LEU235 5.0 96.9 1.0 O D:LEU246 5.0 87.2 1.0

N.F.Pelz, Z.Bian, B.Zhao, S.Shaw, J.C.Tarr, J.Belmar, C.Gregg, D.V.Camper, C.M.Goodwin, A.L.Arnold, J.L.Sensintaffar, A.Friberg, O.W.Rossanese, T.Lee, E.T.Olejniczak, S.W.Fesik. Discovery of 2-Indole-Acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods. J.Med.Chem. V. 59 2054 2016.
ISSN: ISSN 0022-2623
PubMed: 26878343
DOI: 10.1021/ACS.JMEDCHEM.5B01660