Chlorine in PDB 4phl: TBRPDEB1-Inhibitor Complex

The structure of TBRPDEB1-Inhibitor Complex, PDB code: 4phl was solved by M.S.Choy, N.Bland, W.Peti, R.Page, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.96 / 1.95
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	110.195, 119.265, 68.144, 90.00, 106.97, 90.00
R / Rfree (%)	16 / 19.2

The structure of TBRPDEB1-Inhibitor Complex also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Zinc	(Zn)	2 atoms

The binding sites of Chlorine atom in the TBRPDEB1-Inhibitor Complex (pdb code 4phl). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the TBRPDEB1-Inhibitor Complex, PDB code: 4phl:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the TBRPDEB1-Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of TBRPDEB1-Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1003 b:50.6 occ:0.84 CL25 A:PIL1003 0.0 50.6 0.8 C24 A:PIL1003 1.7 61.1 0.8 C18 A:PIL1003 2.7 59.7 0.8 C23 A:PIL1003 2.7 62.1 0.8 N16 A:PIL1003 2.9 55.2 0.8 O A:HOH1179 3.1 32.5 1.0 C15 A:PIL1003 3.2 50.2 0.8 O17 A:PIL1003 3.3 49.8 0.8 CZ A:PHE844 3.6 32.0 1.0 CE1 A:HIS669 3.7 23.8 1.0 CE1 A:PHE844 3.8 31.5 1.0 N3 A:GAI1004 3.9 41.0 1.0 C19 A:PIL1003 4.0 60.6 0.8 N22 A:PIL1003 4.0 62.3 0.8 NE2 A:HIS669 4.1 22.0 1.0 C14 A:PIL1003 4.3 46.1 0.8 N2 A:GAI1004 4.4 46.3 1.0 C21 A:PIL1003 4.5 61.4 0.8 O A:HOH1147 4.5 29.5 1.0 C A:GAI1004 4.6 44.9 1.0 O A:HOH1284 4.8 51.0 1.0 O A:HOH1143 4.8 32.5 1.0 O A:HOH1160 4.8 31.7 1.0 CG1 A:VAL840 4.8 31.8 1.0 C1 A:PIL1003 4.9 43.8 0.8 CE2 A:PHE844 4.9 33.4 1.0 O A:HOH1250 5.0 38.1 1.0 ND1 A:HIS669 5.0 22.8 1.0

Chlorine binding site 2 out of 4 in the TBRPDEB1-Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of TBRPDEB1-Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1003 b:59.4 occ:0.84 CL20 A:PIL1003 0.0 59.4 0.8 C19 A:PIL1003 1.7 60.6 0.8 C18 A:PIL1003 2.7 59.7 0.8 C21 A:PIL1003 2.7 61.4 0.8 N16 A:PIL1003 3.0 55.2 0.8 CG2 A:ILE823 3.1 40.4 1.0 O A:ASP822 3.5 24.5 1.0 O A:HOH1250 3.5 38.1 1.0 OD2 A:ASP822 3.6 24.6 1.0 O A:HOH1235 3.6 36.6 1.0 C A:ASP822 3.7 24.9 1.0 CG A:ASP822 3.7 22.2 1.0 O A:HOH1157 3.8 26.2 1.0 CB A:ASP822 3.8 18.9 1.0 C15 A:PIL1003 3.9 50.2 0.8 N A:ILE823 3.9 22.9 1.0 C24 A:PIL1003 3.9 61.1 0.8 N22 A:PIL1003 4.0 62.3 0.8 CA A:ILE823 4.1 23.3 1.0 CB A:ILE823 4.1 37.0 1.0 SD A:MET785 4.2 38.7 1.0 OD1 A:ASP822 4.3 17.5 1.0 O A:HOH1143 4.3 32.5 1.0 O17 A:PIL1003 4.4 49.8 0.8 CA A:ASP822 4.4 22.6 1.0 CG A:MET785 4.4 37.9 1.0 C23 A:PIL1003 4.5 62.1 0.8 C13 A:PIL1003 4.8 44.5 0.8 C14 A:PIL1003 4.8 46.1 0.8 CE A:MET785 4.9 46.5 1.0

Chlorine binding site 3 out of 4 in the TBRPDEB1-Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of TBRPDEB1-Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1003 b:64.0 occ:0.81 CL25 B:PIL1003 0.0 64.0 0.8 C24 B:PIL1003 1.7 58.4 0.8 C18 B:PIL1003 2.7 58.0 0.8 C23 B:PIL1003 2.7 58.6 0.8 N16 B:PIL1003 2.9 56.7 0.8 O B:HOH1207 3.2 34.4 1.0 C15 B:PIL1003 3.3 55.3 0.8 CZ B:PHE844 3.4 32.0 1.0 O17 B:PIL1003 3.5 57.0 0.8 CE1 B:PHE844 3.7 31.7 1.0 CE1 B:HIS669 3.7 23.6 1.0 C19 B:PIL1003 3.9 57.6 0.8 N22 B:PIL1003 4.0 57.3 0.8 O B:HOH1292 4.0 37.6 1.0 NE2 B:HIS669 4.2 22.2 1.0 C14 B:PIL1003 4.3 53.7 0.8 C21 B:PIL1003 4.5 57.4 0.8 CE2 B:PHE844 4.6 32.4 1.0 O B:HOH1243 4.8 39.4 1.0 O B:HOH1273 4.8 42.3 1.0 C13 B:PIL1003 4.9 55.0 0.8 ND1 B:HIS669 4.9 23.4 1.0 O B:HOH1197 4.9 36.4 1.0 CG1 B:VAL840 5.0 33.6 1.0

Chlorine binding site 4 out of 4 in the TBRPDEB1-Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of TBRPDEB1-Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1003 b:91.6 occ:0.81 CL20 B:PIL1003 0.0 91.6 0.8 C19 B:PIL1003 1.7 57.6 0.8 C21 B:PIL1003 2.7 57.4 0.8 C18 B:PIL1003 2.7 58.0 0.8 N16 B:PIL1003 3.0 56.7 0.8 CG2 B:ILE823 3.1 37.9 1.0 O B:HOH1273 3.2 42.3 1.0 O B:HOH1173 3.5 32.7 1.0 O B:ASP822 3.6 24.2 1.0 C B:ASP822 3.9 21.6 1.0 C15 B:PIL1003 3.9 55.3 0.8 C24 B:PIL1003 3.9 58.4 0.8 N22 B:PIL1003 3.9 57.3 0.8 OD2 B:ASP822 4.0 25.4 1.0 SD B:MET785 4.0 28.5 1.0 CG B:ASP822 4.1 22.6 1.0 CB B:ASP822 4.1 20.1 1.0 O B:HOH1149 4.1 21.2 1.0 N B:ILE823 4.1 20.9 1.0 CA B:ILE823 4.2 20.9 1.0 CB B:ILE823 4.2 35.4 1.0 CG B:MET785 4.2 25.0 1.0 O17 B:PIL1003 4.3 57.0 0.8 C23 B:PIL1003 4.5 58.6 0.8 O B:HOH1208 4.5 35.5 1.0 CA B:ASP822 4.7 19.8 1.0 OD1 B:ASP822 4.7 20.1 1.0 C13 B:PIL1003 4.8 55.0 0.8 C14 B:PIL1003 4.9 53.7 0.8 CE B:MET785 4.9 32.7 1.0

N.Bland, M.S.Choy, M.Pollastri, R.Campbell, W.Peti, R.Page. TBRPDEB1-Inhibitor Complex To Be Published.