Chlorine in PDB 1ps9: The Crystal Structure and Reaction Mechanism of E. Coli 2,4-Dienoyl Coa Reductase

All present enzymatic activity of The Crystal Structure and Reaction Mechanism of E. Coli 2,4-Dienoyl Coa Reductase:
1.3.1.34;

The structure of The Crystal Structure and Reaction Mechanism of E. Coli 2,4-Dienoyl Coa Reductase, PDB code: 1ps9 was solved by P.A.Hubbard, X.Liang, H.Schulz, J.J.Kim, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.601, 109.227, 110.304, 90.00, 90.00, 90.00
R / Rfree (%)	20.3 / 24.3

The structure of The Crystal Structure and Reaction Mechanism of E. Coli 2,4-Dienoyl Coa Reductase also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Chlorine atom in the The Crystal Structure and Reaction Mechanism of E. Coli 2,4-Dienoyl Coa Reductase (pdb code 1ps9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the The Crystal Structure and Reaction Mechanism of E. Coli 2,4-Dienoyl Coa Reductase, PDB code: 1ps9:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the The Crystal Structure and Reaction Mechanism of E. Coli 2,4-Dienoyl Coa Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure and Reaction Mechanism of E. Coli 2,4-Dienoyl Coa Reductase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl705 b:69.8 occ:1.00 OG A:SER406 3.2 46.8 1.0 N A:SER406 3.5 48.0 1.0 CB A:SER406 3.8 46.5 1.0 ND1 A:HIS405 3.9 56.9 1.0 CB A:HIS405 4.2 52.4 1.0 CA A:HIS405 4.3 50.0 1.0 CA A:SER406 4.3 46.7 1.0 C A:HIS405 4.4 49.0 1.0 CG A:HIS405 4.5 55.0 1.0 CE1 A:HIS405 5.0 58.1 1.0

Chlorine binding site 2 out of 3 in the The Crystal Structure and Reaction Mechanism of E. Coli 2,4-Dienoyl Coa Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structure and Reaction Mechanism of E. Coli 2,4-Dienoyl Coa Reductase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl706 b:55.5 occ:1.00 ND2 A:ASN75 3.7 45.6 1.0 NH2 A:ARG145 3.8 42.6 1.0 N A:LEU63 3.8 43.2 1.0 CB A:ASP62 4.0 43.2 1.0 CA A:ASP62 4.0 42.8 1.0 CB A:LEU63 4.3 45.0 1.0 C A:ASP62 4.3 44.0 1.0 NH1 A:ARG145 4.6 39.9 1.0 CA A:LEU63 4.6 43.0 1.0 CZ A:ARG145 4.7 42.5 1.0 CG A:ASN75 4.8 44.8 1.0 CB A:ASN75 5.0 44.5 1.0

Chlorine binding site 3 out of 3 in the The Crystal Structure and Reaction Mechanism of E. Coli 2,4-Dienoyl Coa Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Crystal Structure and Reaction Mechanism of E. Coli 2,4-Dienoyl Coa Reductase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl707 b:70.3 occ:1.00 NE2 A:HIS361 3.2 35.2 1.0 O A:HOH982 3.4 45.9 1.0 CB A:VAL350 3.8 33.6 1.0 CG2 A:VAL350 3.9 32.9 1.0 CD2 A:HIS361 3.9 35.2 1.0 O A:HOH755 4.1 40.5 1.0 CE1 A:HIS361 4.2 35.1 1.0 CG1 A:VAL350 4.5 32.8 1.0 CE A:LYS349 4.6 52.4 1.0 NH2 A:ARG38 4.6 33.2 1.0 OH A:TYR32 4.8 53.6 1.0

P.A.Hubbard, X.Liang, H.Schulz, J.J.Kim. The Crystal Structure and Reaction Mechanism of Escherichia Coli 2,4-Dienoyl-Coa Reductase J.Biol.Chem. V. 278 37553 2003.
ISSN: ISSN 0021-9258
PubMed: 12840019
DOI: 10.1074/JBC.M304642200