Chlorine in PDB 9ea1: Crystal Structure of Prnb in Complex with 7-Cl-Trp and Cyanide

The structure of Crystal Structure of Prnb in Complex with 7-Cl-Trp and Cyanide, PDB code: 9ea1 was solved by B.Li, Y.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.41 / 2.29
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	142.503, 122.615, 66.983, 90, 94.53, 90
R / Rfree (%)	18.5 / 23.1

The structure of Crystal Structure of Prnb in Complex with 7-Cl-Trp and Cyanide also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Prnb in Complex with 7-Cl-Trp and Cyanide (pdb code 9ea1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Prnb in Complex with 7-Cl-Trp and Cyanide, PDB code: 9ea1:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Prnb in Complex with 7-Cl-Trp and Cyanide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Prnb in Complex with 7-Cl-Trp and Cyanide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:39.6 occ:1.00 CL A:CTE402 0.0 39.6 1.0 CZ2 A:CTE402 1.7 29.8 1.0 CH2 A:CTE402 2.7 27.9 1.0 CE2 A:CTE402 2.7 27.9 1.0 CD2 A:TYR104 3.1 30.1 1.0 NE1 A:CTE402 3.2 27.3 1.0 CE2 A:TYR104 3.3 27.8 1.0 CE1 A:PHE195 3.4 26.4 1.0 CB A:ALA208 3.7 21.2 1.0 OG A:SER101 3.8 35.4 1.0 C A:ALA208 3.9 26.6 1.0 CZ A:PHE195 3.9 28.0 1.0 O A:ALA208 4.0 27.1 1.0 CZ3 A:CTE402 4.0 30.5 1.0 CD1 A:PHE195 4.0 28.7 1.0 N A:GLY209 4.0 23.2 1.0 CD2 A:CTE402 4.1 27.4 1.0 CG A:TYR104 4.1 30.0 1.0 CA A:GLY209 4.3 23.4 1.0 CA A:ALA208 4.4 22.8 1.0 CZ A:TYR104 4.5 27.9 1.0 CE3 A:CTE402 4.5 27.1 1.0 C A:GLY209 4.6 27.4 1.0 CD1 A:CTE402 4.6 24.7 1.0 CB A:TYR104 4.6 28.2 1.0 N A:GLY210 4.7 28.0 1.0 CE2 A:PHE195 4.9 26.9 1.0 CA A:SER101 5.0 27.7 1.0 CG A:PHE195 5.0 24.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Prnb in Complex with 7-Cl-Trp and Cyanide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Prnb in Complex with 7-Cl-Trp and Cyanide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl405 b:35.9 occ:1.00 CL B:CTE405 0.0 35.9 1.0 CZ2 B:CTE405 1.7 30.2 1.0 CH2 B:CTE405 2.7 27.7 1.0 CE2 B:CTE405 2.7 24.6 1.0 NE1 B:CTE405 3.3 27.8 1.0 CD2 B:TYR104 3.3 23.8 1.0 CE1 B:PHE195 3.5 32.4 1.0 CE2 B:TYR104 3.6 31.6 1.0 CB B:ALA208 3.6 24.2 1.0 O B:ALA208 3.8 29.7 1.0 C B:ALA208 3.8 24.7 1.0 CZ B:PHE195 4.0 28.9 1.0 CZ3 B:CTE405 4.0 24.8 1.0 CD1 B:PHE195 4.0 28.4 1.0 N B:GLY209 4.1 25.5 1.0 CD2 B:CTE405 4.1 25.4 1.0 CA B:GLY209 4.2 24.1 1.0 CG B:TYR104 4.3 25.9 1.0 CA B:ALA208 4.4 26.6 1.0 C B:GLY209 4.4 26.9 1.0 CB B:SER101 4.5 25.7 1.0 CE3 B:CTE405 4.6 27.8 1.0 CD1 B:CTE405 4.6 27.5 1.0 N B:GLY210 4.6 26.7 1.0 CB B:TYR104 4.7 28.0 1.0 CZ B:TYR104 4.8 31.8 1.0 O B:GLY209 4.9 29.8 1.0 CE2 B:PHE195 4.9 29.4 1.0 CA B:SER101 4.9 24.8 1.0 CG B:PHE195 4.9 30.4 1.0

B.Li, R.Usai, J.Campbell, Y.Wang. Elucidating Ligand Interactions and Small-Molecule Activation in the Pyrrolnitrin Biosynthetic Enzyme Prnb. J.Biol.Chem. V. 301 08123 2025.
ISSN: ESSN 1083-351X
PubMed: 39725034
DOI: 10.1016/J.JBC.2024.108123