Chlorine in PDB 3ejd: Crystal Structure of P450BIOI in Complex with Hexadec-9Z-Enoic Acid Ligated Acyl Carrier Protein

The structure of Crystal Structure of P450BIOI in Complex with Hexadec-9Z-Enoic Acid Ligated Acyl Carrier Protein, PDB code: 3ejd 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 / 2.10
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 (%)	24.1 / 28.5

The structure of Crystal Structure of P450BIOI in Complex with Hexadec-9Z-Enoic 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 Hexadec-9Z-Enoic Acid Ligated Acyl Carrier Protein (pdb code 3ejd). 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 Hexadec-9Z-Enoic Acid Ligated Acyl Carrier Protein, PDB code: 3ejd:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of P450BIOI in Complex with Hexadec-9Z-Enoic 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 Hexadec-9Z-Enoic Acid Ligated Acyl Carrier Protein within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl416 b:60.9 occ:1.00 CB B:GLU255 3.4 42.5 1.0 CB B:HIS253 3.8 40.2 1.0 N B:GLU255 3.9 42.1 1.0 CG B:GLN256 4.0 41.7 1.0 CA B:HIS253 4.0 40.3 1.0 C B:HIS253 4.1 40.9 1.0 CA B:GLU255 4.1 42.3 1.0 N B:GLN256 4.2 41.7 1.0 CD2 B:HIS253 4.2 39.9 1.0 CG B:GLU255 4.4 43.1 1.0 O B:HIS253 4.4 41.1 1.0 CG B:HIS253 4.4 40.0 1.0 NE2 B:GLN256 4.4 42.0 1.0 N B:PRO254 4.5 41.3 1.0 CD B:GLU255 4.5 43.3 1.0 C B:GLU255 4.6 42.0 1.0 CD B:PRO254 4.7 41.4 1.0 CD B:GLN256 4.8 41.5 1.0 OE1 B:GLU255 4.8 44.4 1.0 OE2 B:GLU255 5.0 44.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of P450BIOI in Complex with Hexadec-9Z-Enoic 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 Hexadec-9Z-Enoic Acid Ligated Acyl Carrier Protein within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl418 b:45.4 occ:1.00 CB F:GLU255 3.2 42.5 1.0 N F:GLU255 3.7 42.1 1.0 CB F:HIS253 3.9 40.3 1.0 CA F:GLU255 3.9 42.4 1.0 OE1 F:GLU255 3.9 44.8 1.0 CA F:HIS253 4.0 40.4 1.0 C F:HIS253 4.1 40.9 1.0 CG F:GLU255 4.1 43.2 1.0 N F:GLN256 4.1 41.7 1.0 NE2 F:GLN256 4.1 42.1 1.0 CD F:GLU255 4.2 43.4 1.0 O F:HIS253 4.4 41.1 1.0 N F:PRO254 4.4 41.4 1.0 C F:GLU255 4.4 42.0 1.0 CD2 F:HIS253 4.4 39.8 1.0 CG F:HIS253 4.6 40.0 1.0 CD F:PRO254 4.6 41.3 1.0 CG F:GLN256 4.8 41.4 1.0 C F:PRO254 4.9 41.9 1.0 CD F:GLN256 5.0 41.4 1.0 OE2 F:GLU255 5.0 44.2 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