Chlorine in PDB 8r8o: Hallucinated De Novo Tim Barrel with Three Helical Extensions - HALLUTIM3-1

The structure of Hallucinated De Novo Tim Barrel with Three Helical Extensions - HALLUTIM3-1, PDB code: 8r8o was solved by J.Beck, S.Shanmugaratnam, B.Hocker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.23 / 2.15
Space group	P 64 2 2
Cell size a, b, c (Å), α, β, γ (°)	122.36, 122.36, 165.62, 90, 90, 120
R / Rfree (%)	24.5 / 26

The binding sites of Chlorine atom in the Hallucinated De Novo Tim Barrel with Three Helical Extensions - HALLUTIM3-1 (pdb code 8r8o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Hallucinated De Novo Tim Barrel with Three Helical Extensions - HALLUTIM3-1, PDB code: 8r8o:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Hallucinated De Novo Tim Barrel with Three Helical Extensions - HALLUTIM3-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hallucinated De Novo Tim Barrel with Three Helical Extensions - HALLUTIM3-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:119.3 occ:1.00 CD2 A:LEU142 4.1 92.6 1.0 CA A:GLY137 4.2 70.9 1.0 C A:GLY137 4.2 77.8 1.0 N A:ASP138 4.3 60.4 1.0 O A:ALA133 4.5 62.6 1.0 CA A:LYS134 4.5 68.3 1.0 N A:PRO139 4.6 75.7 1.0 C A:ASP138 4.6 74.2 1.0 O A:GLY137 4.7 64.0 1.0 O A:ASP138 4.7 67.9 1.0 CG A:PRO139 4.8 79.2 1.0 CA A:PRO139 4.8 68.2 1.0 CG A:LEU142 4.8 97.5 1.0 CD A:PRO139 4.9 78.5 1.0 CG A:LYS134 4.9 87.0 1.0 O A:LYS134 5.0 67.6 1.0

Chlorine binding site 2 out of 4 in the Hallucinated De Novo Tim Barrel with Three Helical Extensions - HALLUTIM3-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hallucinated De Novo Tim Barrel with Three Helical Extensions - HALLUTIM3-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:114.0 occ:1.00 OD1 A:ASP176 3.1 72.0 1.0 NH2 A:ARG149 3.2 54.0 0.6 NH2 A:ARG127 3.7 67.1 1.0 CG A:ASP173 3.8 72.4 1.0 NE A:ARG127 3.8 71.9 1.0 CZ A:ARG149 3.8 73.6 0.6 OD1 A:ASP173 3.9 74.0 1.0 CG A:ASP176 4.0 71.6 1.0 CB A:ASP173 4.0 64.2 1.0 NH1 A:ARG149 4.1 75.0 0.6 OD2 A:ASP173 4.1 82.4 1.0 CZ A:ARG127 4.2 76.2 1.0 OD2 A:ASP176 4.3 67.5 1.0 NH2 A:ARG175 4.3 75.9 1.0 NE A:ARG175 4.5 80.8 1.0 NH1 A:ARG149 4.5 71.2 0.5 CZ A:ARG175 4.6 84.0 1.0 NE A:ARG149 4.7 73.4 0.6 CD A:ARG127 4.9 76.0 1.0 CB A:ARG175 5.0 66.6 1.0

Chlorine binding site 3 out of 4 in the Hallucinated De Novo Tim Barrel with Three Helical Extensions - HALLUTIM3-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Hallucinated De Novo Tim Barrel with Three Helical Extensions - HALLUTIM3-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl308 b:62.1 occ:1.00 O A:HOH419 2.8 63.1 1.0 NH1 A:ARG97 3.0 61.2 1.0 CD A:ARG170 3.5 64.4 1.0 CD A:ARG97 3.6 64.5 1.0 CG2 A:ILE43 4.0 61.3 1.0 CZ A:ARG97 4.0 61.4 1.0 CD1 A:ILE189 4.1 56.0 1.0 CD1 A:ILE43 4.2 61.2 1.0 NE A:ARG170 4.2 55.7 1.0 NE A:ARG97 4.3 68.3 1.0 CG2 A:ILE189 4.3 55.7 1.0 CD1 A:ILE116 4.4 55.4 1.0 CG A:ARG170 4.5 58.7 1.0 CB A:ARG170 4.6 55.1 1.0 NH1 A:ARG170 4.6 57.2 1.0 CD1 A:ILE263 4.6 73.7 1.0 CG2 A:ILE116 4.7 64.1 1.0 CZ A:ARG170 4.7 68.4 1.0 CG A:ARG97 4.8 61.2 1.0 NH1 A:ARG244 4.9 63.1 1.0 CD A:ARG24 5.0 67.2 1.0

Chlorine binding site 4 out of 4 in the Hallucinated De Novo Tim Barrel with Three Helical Extensions - HALLUTIM3-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Hallucinated De Novo Tim Barrel with Three Helical Extensions - HALLUTIM3-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl309 b:98.0 occ:1.00 O A:ALA112 3.7 75.7 1.0 N A:THR165 3.7 78.0 1.0 CD1 A:LEU115 4.0 61.9 1.0 N A:ARG166 4.1 62.5 1.0 O A:ASP113 4.3 67.2 1.0 CG A:LEU115 4.3 71.3 1.0 CB A:THR165 4.3 80.4 1.0 NE1 A:TRP108 4.4 77.7 1.0 CA A:THR165 4.5 85.6 1.0 CA A:ALA164 4.5 72.9 1.0 CB A:ALA164 4.5 73.0 1.0 OG1 A:THR165 4.5 91.4 1.0 CD1 A:TRP108 4.5 82.0 1.0 O A:ARG166 4.5 72.4 1.0 C A:ALA164 4.5 78.8 1.0 C A:ASP113 4.6 65.7 1.0 C A:ALA112 4.7 73.1 1.0 C A:THR165 4.8 80.8 1.0 CE2 A:TRP108 4.9 75.2 1.0 N A:LEU115 5.0 57.7 1.0

J.Beck, S.Shanmugaratnam, B.Hocker. Diversifying De Novo Tim Barrels By Hallucination. Protein Sci. V. 33 E5001 2024.
ISSN: ESSN 1469-896X
PubMed: 38723111
DOI: 10.1002/PRO.5001