Chlorine in PDB 5ujb: Structure of A Mcl-1 Inhibitor Binding to Site 3 of Human Serum Albumin

The structure of Structure of A Mcl-1 Inhibitor Binding to Site 3 of Human Serum Albumin, PDB code: 5ujb was solved by B.Zhao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.76 / 2.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.844, 182.338, 58.925, 90.00, 105.15, 90.00
R / Rfree (%)	17.4 / 21.6

The binding sites of Chlorine atom in the Structure of A Mcl-1 Inhibitor Binding to Site 3 of Human Serum Albumin (pdb code 5ujb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of A Mcl-1 Inhibitor Binding to Site 3 of Human Serum Albumin, PDB code: 5ujb:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of A Mcl-1 Inhibitor Binding to Site 3 of Human Serum Albumin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of A Mcl-1 Inhibitor Binding to Site 3 of Human Serum Albumin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl800 b:82.6 occ:0.85 CL A:6AK800 0.0 82.6 0.8 C03 A:6AK800 1.7 73.9 0.8 C04 A:6AK800 2.6 51.0 0.8 C02 A:6AK800 2.8 64.3 0.8 C19 A:6AK800 3.1 58.6 0.8 C20 A:6AK800 3.6 54.7 0.8 C17 A:6AK800 3.7 54.1 0.8 CG A:GLU141 4.0 71.1 1.0 C05 A:6AK800 4.0 37.7 0.8 C01 A:6AK800 4.0 68.1 0.8 C21 A:6AK800 4.1 42.5 0.8 CB A:LYS137 4.1 56.9 1.0 C A:LYS137 4.2 55.6 1.0 N A:TYR138 4.2 49.8 1.0 CA A:TYR138 4.3 43.2 1.0 C18 A:6AK800 4.3 51.4 0.8 O A:LYS137 4.3 54.7 1.0 N03 A:6AK800 4.4 55.1 0.8 N04 A:6AK800 4.5 58.6 0.8 C06 A:6AK800 4.5 57.0 0.8 CB A:GLU141 4.6 64.0 1.0 CA A:LYS137 4.8 57.4 1.0 CB A:TYR138 5.0 46.3 1.0

Chlorine binding site 2 out of 4 in the Structure of A Mcl-1 Inhibitor Binding to Site 3 of Human Serum Albumin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of A Mcl-1 Inhibitor Binding to Site 3 of Human Serum Albumin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl800 b:92.0 occ:0.85 CL2 A:6AK800 0.0 92.0 0.8 C22 A:6AK800 1.7 67.7 0.8 C28 A:6AK800 2.6 37.2 0.8 C29 A:6AK800 2.8 26.8 0.8 C23 A:6AK800 2.8 59.0 0.8 C24 A:6AK800 3.2 61.4 0.8 C A:GLY189 3.4 43.8 1.0 O A:GLY189 3.5 40.7 1.0 NE2 A:HIS146 3.6 51.2 1.0 N A:LYS190 3.6 37.9 1.0 CA A:GLY189 3.7 46.6 1.0 C27 A:6AK800 3.9 35.2 0.8 CD2 A:HIS146 3.9 52.3 1.0 C25 A:6AK800 4.1 47.4 0.8 CA A:LYS190 4.2 36.4 1.0 CG2 A:ILE142 4.2 53.5 1.0 O A:ARG186 4.4 43.3 1.0 CE2 A:PHE149 4.5 34.1 1.0 C26 A:6AK800 4.5 44.0 0.8 CG A:LYS190 4.5 35.5 1.0 CE1 A:HIS146 4.6 49.2 1.0 N A:GLY189 4.8 41.2 1.0 CD1 A:ILE142 4.9 63.9 1.0 CB A:LYS190 4.9 34.4 1.0 CD2 A:PHE149 4.9 33.5 1.0 CG A:HIS146 5.0 43.4 1.0

Chlorine binding site 3 out of 4 in the Structure of A Mcl-1 Inhibitor Binding to Site 3 of Human Serum Albumin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of A Mcl-1 Inhibitor Binding to Site 3 of Human Serum Albumin within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl802 b:88.1 occ:0.83 CL B:6AK802 0.0 88.1 0.8 C03 B:6AK802 1.8 50.1 0.8 C04 B:6AK802 2.7 51.0 0.8 C02 B:6AK802 2.8 46.0 0.8 C19 B:6AK802 2.9 56.9 0.8 C20 B:6AK802 3.3 52.8 0.8 C B:LYS137 3.5 52.0 1.0 CB B:LYS137 3.5 57.4 1.0 N B:TYR138 3.5 47.6 1.0 O B:LYS137 3.6 74.1 1.0 C21 B:6AK802 3.7 52.0 0.8 C17 B:6AK802 3.7 55.9 0.8 CA B:TYR138 3.8 44.4 1.0 CG B:GLU141 3.9 56.1 1.0 C05 B:6AK802 4.1 54.8 0.8 C01 B:6AK802 4.1 48.2 0.8 CA B:LYS137 4.1 43.5 1.0 N04 B:6AK802 4.2 47.2 0.8 N03 B:6AK802 4.3 47.3 0.8 C18 B:6AK802 4.5 60.6 0.8 CB B:TYR138 4.6 50.4 1.0 C06 B:6AK802 4.6 52.4 0.8 CB B:GLU141 4.7 67.3 1.0 O B:PHE134 4.8 51.0 1.0 CG B:LYS137 4.8 63.5 1.0 OH B:TYR161 4.9 61.4 1.0 CD B:GLU141 5.0 59.2 1.0 C B:TYR138 5.0 45.8 1.0 OE1 B:GLU141 5.0 61.8 1.0

Chlorine binding site 4 out of 4 in the Structure of A Mcl-1 Inhibitor Binding to Site 3 of Human Serum Albumin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of A Mcl-1 Inhibitor Binding to Site 3 of Human Serum Albumin within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl802 b:87.7 occ:0.83 CL2 B:6AK802 0.0 87.7 0.8 C22 B:6AK802 1.7 57.8 0.8 C28 B:6AK802 2.7 56.4 0.8 C23 B:6AK802 2.7 32.5 0.8 C29 B:6AK802 2.9 60.1 0.8 C24 B:6AK802 3.1 43.8 0.8 CD2 B:HIS146 3.1 45.7 1.0 NE2 B:HIS146 3.1 40.8 1.0 C B:GLY189 3.6 38.2 1.0 O B:GLY189 3.7 40.8 1.0 N B:LYS190 3.8 36.7 1.0 CG B:HIS146 3.9 51.1 1.0 CE1 B:HIS146 3.9 48.6 1.0 C25 B:6AK802 4.0 23.2 0.8 C27 B:6AK802 4.0 57.0 0.8 CE2 B:PHE149 4.0 39.0 1.0 CG2 B:ILE142 4.0 47.6 1.0 CA B:LYS190 4.1 41.4 1.0 CA B:GLY189 4.2 38.7 1.0 ND1 B:HIS146 4.3 55.6 1.0 CD1 B:ILE142 4.3 43.7 1.0 CD2 B:PHE149 4.3 44.5 1.0 C26 B:6AK802 4.5 46.0 0.8 CB B:LYS190 4.7 44.2 1.0 CB B:SER193 4.7 41.6 1.0 CB B:HIS146 4.8 49.8 1.0 CG1 B:ILE142 4.9 49.5 1.0 CB B:ILE142 5.0 53.0 1.0

B.Zhao, J.Sensintaffar, Z.Bian, J.Belmar, T.Lee, E.T.Olejniczak, S.W.Fesik. Structure of A Myeloid Cell Leukemia-1 (Mcl-1) Inhibitor Bound to Drug Site 3 of Human Serum Albumin. Bioorg. Med. Chem. V. 25 3087 2017.
ISSN: ESSN 1464-3391
PubMed: 28428041
DOI: 10.1016/J.BMC.2017.03.060