Chlorine in PDB 3ejb: Crystal Structure of P450BIOI in Complex with Tetradecanoic Acid Ligated Acyl Carrier Protein

The structure of Crystal Structure of P450BIOI in Complex with Tetradecanoic Acid Ligated Acyl Carrier Protein, PDB code: 3ejb was solved by M.J.Cryle, I.Schlichting, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.00
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	61.300, 92.100, 107.700, 109.00, 89.20, 90.10
R / Rfree (%)	22.2 / 26.6

The structure of Crystal Structure of P450BIOI in Complex with Tetradecanoic Acid Ligated Acyl Carrier Protein also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of P450BIOI in Complex with Tetradecanoic Acid Ligated Acyl Carrier Protein (pdb code 3ejb). 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 P450BIOI in Complex with Tetradecanoic Acid Ligated Acyl Carrier Protein, PDB code: 3ejb:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of P450BIOI in Complex with Tetradecanoic Acid Ligated Acyl Carrier Protein


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 P450BIOI in Complex with Tetradecanoic Acid Ligated Acyl Carrier Protein within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl406 b:53.3 occ:1.00 CB B:GLU255 3.5 33.4 1.0 CG B:GLU255 3.5 34.2 1.0 CB B:HIS253 3.7 31.4 1.0 CA B:HIS253 3.8 31.3 1.0 CD2 B:HIS253 3.9 31.1 1.0 O B:HOH681 3.9 39.9 1.0 C B:HIS253 4.0 31.7 1.0 N B:GLU255 4.1 32.8 1.0 CG B:HIS253 4.1 31.1 1.0 N B:PRO254 4.4 32.0 1.0 CA B:GLU255 4.4 33.2 1.0 CD B:PRO254 4.4 32.0 1.0 O B:HIS253 4.5 31.8 1.0 NE2 B:GLN256 4.8 34.1 1.0 CG B:GLN256 4.9 33.4 1.0 N B:GLN256 4.9 33.2 1.0 CD B:GLU255 5.0 35.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of P450BIOI in Complex with Tetradecanoic Acid Ligated Acyl Carrier Protein


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 P450BIOI in Complex with Tetradecanoic Acid Ligated Acyl Carrier Protein within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl407 b:53.0 occ:1.00 OE1 F:GLU255 3.1 38.8 1.0 CB F:GLU255 3.4 36.5 1.0 CG F:GLU255 3.5 37.2 1.0 CD F:GLU255 3.6 37.4 1.0 CB F:HIS253 3.6 33.8 1.0 CA F:HIS253 3.7 33.9 1.0 N F:GLU255 3.7 36.0 1.0 C F:HIS253 3.8 34.3 1.0 CA F:GLU255 4.1 36.5 1.0 N F:PRO254 4.1 34.8 1.0 CD F:PRO254 4.2 34.8 1.0 CD2 F:HIS253 4.2 33.5 1.0 O F:HIS253 4.3 34.2 1.0 CG F:HIS253 4.3 33.7 1.0 NE2 F:GLN256 4.4 36.7 1.0 N F:GLN256 4.6 36.2 1.0 OE2 F:GLU255 4.6 38.6 1.0 CG F:GLN256 4.7 36.2 1.0 C F:PRO254 4.8 35.5 1.0 C F:GLU255 4.8 36.4 1.0 CG F:PRO254 4.9 35.0 1.0

M.J.Cryle, I.Schlichting. Structural Insights From A P450 Carrier Protein Complex Reveal How Specificity Is Achieved in the P450(Bioi) Acp Complex. Proc.Natl.Acad.Sci.Usa V. 105 15696 2008.
ISSN: ISSN 0027-8424
PubMed: 18838690
DOI: 10.1073/PNAS.0805983105