Chlorine in PDB 9cte: De Novo Design of Protein Catalysts For New-to-Nature Reactions

The structure of De Novo Design of Protein Catalysts For New-to-Nature Reactions, PDB code: 9cte was solved by K.Hou, W.F.Degrado, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.57 / 2.26
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	71.273, 71.273, 114.942, 90, 90, 90
R / Rfree (%)	23.2 / 27.8

The structure of De Novo Design of Protein Catalysts For New-to-Nature Reactions also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the De Novo Design of Protein Catalysts For New-to-Nature Reactions (pdb code 9cte). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the De Novo Design of Protein Catalysts For New-to-Nature Reactions, PDB code: 9cte:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the De Novo Design of Protein Catalysts For New-to-Nature Reactions


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of De Novo Design of Protein Catalysts For New-to-Nature Reactions within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:54.1 occ:1.00 NZ A:LYS107 2.6 45.3 1.0 O A:HOH317 2.8 46.2 1.0 NH1 A:ARG74 2.8 37.5 1.0 CE A:LYS107 3.5 34.8 1.0 CD A:LYS107 3.6 36.8 1.0 CD A:ARG74 3.8 33.6 1.0 CG2 A:VAL104 3.9 30.3 1.0 CZ A:ARG74 4.0 36.9 1.0 NE A:ARG74 4.3 39.8 1.0 O A:HOH305 4.5 45.4 1.0 N A:VAL104 4.7 34.2 1.0 CA A:VAL104 4.7 32.6 1.0 CB A:GLN103 4.8 41.1 1.0 CB A:VAL104 4.9 32.7 1.0 C A:GLN103 4.9 35.5 1.0

Chlorine binding site 2 out of 3 in the De Novo Design of Protein Catalysts For New-to-Nature Reactions


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of De Novo Design of Protein Catalysts For New-to-Nature Reactions within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:67.7 occ:1.00 NH2 A:ARG81 2.5 64.7 1.0 OE2 A:GLU100 3.1 58.2 1.0 OE1 A:GLN96 3.5 85.7 1.0 CZ A:ARG81 3.8 67.5 1.0 CD A:GLN96 3.9 88.4 1.0 CD A:GLU100 4.4 54.1 1.0 CG A:GLN96 4.4 73.3 1.0 NE A:ARG81 4.5 64.3 1.0 NE2 A:GLN96 4.6 84.6 1.0 CG1 A:ILE97 4.6 45.4 1.0 NH1 A:ARG81 4.8 62.1 1.0

Chlorine binding site 3 out of 3 in the De Novo Design of Protein Catalysts For New-to-Nature Reactions


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of De Novo Design of Protein Catalysts For New-to-Nature Reactions within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:30.8 occ:1.00 H8 A:WUP201 1.7 40.4 1.0 C19 A:WUP201 2.6 33.6 1.0 H7 A:WUP201 2.9 35.6 1.0 C5 A:WUP201 3.3 30.8 1.0 H9 A:WUP201 3.3 39.1 1.0 C6 A:WUP201 3.4 29.6 1.0 C4 A:WUP201 3.5 33.3 1.0 O A:HOH313 3.5 33.0 1.0 C3 A:WUP201 3.7 32.5 1.0 O A:THR66 4.0 43.1 1.0 N A:LEU68 4.1 33.2 1.0 CB A:LEU68 4.2 29.6 1.0 CA A:LYS12 4.3 32.9 1.0 N2 A:WUP201 4.6 36.2 1.0 CB A:LYS12 4.6 32.6 1.0 CB A:ALA15 4.6 26.6 1.0 N A:LYS12 4.7 29.6 1.0 C7 A:WUP201 4.7 28.4 1.0 O A:LEU11 4.8 30.6 1.0 N1 A:WUP201 4.8 35.4 1.0 C A:LEU11 4.8 32.8 1.0 CA A:LEU68 4.8 32.7 1.0 CA A:ASP67 4.9 36.5 1.0

K.Hou, W.Huang, M.Qi, T.H.Tugwell, T.M.Alturaifi, Y.Chen, X.Zhang, L.Lu, S.I.Mann, P.Liu, Y.Yang, W.F.Degrado. De Novo Design of Porphyrin-Containing Proteins As Efficient and Stereoselective Catalysts Science V. 388 2025.
ISSN: ESSN 1095-9203
DOI: 10.1126/SCIENCE.ADT7268