Chlorine in PDB 8s4p: Crystal Structure of An Ene-Reductase From Penicillium Steckii

The structure of Crystal Structure of An Ene-Reductase From Penicillium Steckii, PDB code: 8s4p was solved by H.J.Rozeboom, M.W.Fraaije, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	86.88 / 2.29
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	107.482, 175.292, 107.532, 90, 111.53, 90
R / Rfree (%)	20.1 / 27.5

The structure of Crystal Structure of An Ene-Reductase From Penicillium Steckii also contains other interesting chemical elements:

Calcium

(Ca)

6 atoms

The binding sites of Chlorine atom in the Crystal Structure of An Ene-Reductase From Penicillium Steckii (pdb code 8s4p). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Crystal Structure of An Ene-Reductase From Penicillium Steckii, PDB code: 8s4p:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in the Crystal Structure of An Ene-Reductase From Penicillium Steckii


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 An Ene-Reductase From Penicillium Steckii within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:39.5 occ:1.00 OH A:TYR220 3.2 24.4 1.0 O1 A:GOL502 3.4 23.5 1.0 C4A A:FMN501 3.5 25.8 1.0 ND1 A:HIS218 3.5 20.4 1.0 C4 A:FMN501 3.5 27.4 1.0 C10 A:FMN501 3.6 25.6 1.0 N3 A:FMN501 3.7 25.2 1.0 N1 A:FMN501 3.8 24.9 1.0 CE2 A:TYR220 3.8 20.7 1.0 C2 A:FMN501 3.8 24.3 1.0 CZ A:TYR220 3.9 21.2 1.0 C1 A:GOL502 4.0 25.2 1.0 N5 A:FMN501 4.1 25.5 1.0 O4 A:FMN501 4.1 26.3 1.0 CE1 A:HIS218 4.2 21.0 1.0 N10 A:FMN501 4.3 25.0 1.0 CG A:HIS218 4.4 19.8 1.0 NE2 A:HIS215 4.4 21.6 1.0 O2 A:FMN501 4.5 27.1 1.0 CB A:HIS218 4.6 19.9 1.0 C5A A:FMN501 4.7 25.7 1.0 C9A A:FMN501 4.8 25.4 1.0

Chlorine binding site 2 out of 7 in the Crystal Structure of An Ene-Reductase From Penicillium Steckii


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 An Ene-Reductase From Penicillium Steckii within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:36.7 occ:1.00 N3 B:FMN501 3.2 24.5 1.0 C2 B:FMN501 3.3 23.1 1.0 ND1 B:HIS218 3.3 18.2 1.0 NE2 B:HIS215 3.3 22.7 1.0 C4 B:FMN501 3.3 26.3 1.0 CE2 B:TYR220 3.4 21.1 1.0 N1 B:FMN501 3.5 25.0 1.0 C4A B:FMN501 3.5 25.6 1.0 C10 B:FMN501 3.6 24.0 1.0 O2 B:FMN501 3.9 20.4 1.0 O4 B:FMN501 3.9 24.9 1.0 CE1 B:HIS215 4.1 21.6 1.0 CE1 B:HIS218 4.1 21.2 1.0 OH B:TYR220 4.2 21.4 1.0 CZ B:TYR220 4.2 20.8 1.0 N5 B:FMN501 4.3 26.6 1.0 CG B:HIS218 4.3 18.2 1.0 CD2 B:TYR220 4.3 21.2 1.0 O B:HOH654 4.4 17.5 1.0 CD2 B:HIS215 4.4 23.8 1.0 N10 B:FMN501 4.4 22.9 1.0 CB B:HIS218 4.5 18.5 1.0 CD1 B:ILE103 4.7 14.3 1.0

Chlorine binding site 3 out of 7 in the Crystal Structure of An Ene-Reductase From Penicillium Steckii


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of An Ene-Reductase From Penicillium Steckii within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl503 b:39.8 occ:1.00 CE2 D:TYR220 3.0 31.3 1.0 NE2 D:HIS215 3.2 28.6 1.0 N3 D:FMN501 3.2 32.8 1.0 OH D:TYR220 3.2 30.1 1.0 C2 D:FMN501 3.3 25.7 1.0 C4 D:FMN501 3.4 34.6 1.0 CZ D:TYR220 3.6 30.8 1.0 ND1 D:HIS218 3.6 24.5 1.0 N1 D:FMN501 3.6 27.8 1.0 C4A D:FMN501 3.6 32.3 1.0 C10 D:FMN501 3.7 28.6 1.0 O2 D:FMN501 3.9 23.3 1.0 CD2 D:HIS215 4.0 29.2 1.0 O4 D:FMN501 4.0 29.6 1.0 CD2 D:TYR220 4.1 24.5 1.0 CE1 D:HIS215 4.2 26.6 1.0 N5 D:FMN501 4.4 31.6 1.0 CG D:HIS218 4.4 23.6 1.0 CB D:HIS218 4.4 23.5 1.0 CE1 D:HIS218 4.5 26.3 1.0 N10 D:FMN501 4.6 29.2 1.0 O D:HOH625 4.7 24.8 1.0 CD1 D:ILE103 4.8 16.7 1.0 CE1 D:TYR220 4.9 24.4 1.0

Chlorine binding site 4 out of 7 in the Crystal Structure of An Ene-Reductase From Penicillium Steckii


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of An Ene-Reductase From Penicillium Steckii within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl502 b:40.1 occ:1.00 CE2 E:TYR220 3.2 24.6 1.0 OH E:TYR220 3.4 24.5 1.0 ND1 E:HIS218 3.4 22.3 1.0 C2 E:FMN501 3.5 26.2 1.0 N1 E:FMN501 3.5 24.8 1.0 N3 E:FMN501 3.6 26.1 1.0 C10 E:FMN501 3.7 25.7 1.0 C4 E:FMN501 3.7 26.3 1.0 C4A E:FMN501 3.7 30.1 1.0 CZ E:TYR220 3.7 26.5 1.0 NE2 E:HIS215 3.8 25.2 1.0 O2 E:FMN501 4.0 23.1 1.0 CE1 E:HIS218 4.3 19.8 1.0 CD2 E:TYR220 4.3 22.4 1.0 O4 E:FMN501 4.4 19.6 1.0 CG E:HIS218 4.4 17.4 1.0 N10 E:FMN501 4.4 27.1 1.0 O E:HOH686 4.5 18.6 1.0 CB E:HIS218 4.5 18.9 1.0 N5 E:FMN501 4.5 31.5 1.0 CE1 E:HIS215 4.7 24.7 1.0 CD1 E:ILE103 4.7 23.1 1.0 CD2 E:HIS215 4.8 24.7 1.0

Chlorine binding site 5 out of 7 in the Crystal Structure of An Ene-Reductase From Penicillium Steckii


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of An Ene-Reductase From Penicillium Steckii within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl504 b:31.6 occ:1.00 C4A F:FMN501 3.3 25.0 1.0 C10 F:FMN501 3.3 28.4 1.0 ND1 F:HIS218 3.4 21.2 1.0 C4 F:FMN501 3.6 25.1 1.0 N1 F:FMN501 3.6 29.4 1.0 OH F:TYR220 3.7 23.9 1.0 N5 F:FMN501 3.8 27.3 1.0 N3 F:FMN501 3.9 24.4 1.0 C2 F:FMN501 3.9 26.5 1.0 N10 F:FMN501 3.9 27.9 1.0 CE1 F:HIS218 4.0 24.6 1.0 O4 F:FMN501 4.2 27.4 1.0 CE2 F:TYR220 4.2 26.8 1.0 C5A F:FMN501 4.3 25.6 1.0 C9A F:FMN501 4.3 25.4 1.0 CG F:HIS218 4.4 18.4 1.0 CZ F:TYR220 4.5 23.9 1.0 NE2 F:HIS215 4.6 22.9 1.0 O2 F:FMN501 4.7 26.4 1.0 C1' F:FMN501 4.7 28.5 1.0 CB F:HIS218 4.8 17.9 1.0

Chlorine binding site 6 out of 7 in the Crystal Structure of An Ene-Reductase From Penicillium Steckii


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of An Ene-Reductase From Penicillium Steckii within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl503 b:31.9 occ:1.00 C4A G:FMN501 3.5 32.4 1.0 C4 G:FMN501 3.5 33.7 1.0 C10 G:FMN501 3.6 30.8 1.0 ND1 G:HIS218 3.6 23.4 1.0 N3 G:FMN501 3.7 29.0 1.0 N1 G:FMN501 3.8 29.9 1.0 C2 G:FMN501 3.8 25.9 1.0 N5 G:FMN501 4.0 31.7 1.0 O4 G:FMN501 4.1 32.5 1.0 OH G:TYR220 4.1 24.7 1.0 CE2 G:TYR220 4.2 24.0 1.0 NE2 G:HIS215 4.3 28.4 1.0 N10 G:FMN501 4.3 31.8 1.0 CE1 G:HIS218 4.3 22.1 1.0 O2 G:FMN501 4.5 27.5 1.0 CG G:HIS218 4.6 23.6 1.0 CZ G:TYR220 4.6 23.2 1.0 C5A G:FMN501 4.7 34.0 1.0 C9A G:FMN501 4.8 33.1 1.0 CB G:HIS218 4.8 21.5 1.0 CE1 G:HIS215 4.9 28.7 1.0 OH G:TYR64 5.0 18.7 1.0

Chlorine binding site 7 out of 7 in the Crystal Structure of An Ene-Reductase From Penicillium Steckii


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of An Ene-Reductase From Penicillium Steckii within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl503 b:30.7 occ:1.00 ND1 H:HIS218 3.2 23.2 1.0 C10 H:FMN501 3.4 29.8 1.0 C4A H:FMN501 3.4 31.2 1.0 OH H:TYR220 3.5 26.0 1.0 N1 H:FMN501 3.5 29.4 1.0 C4 H:FMN501 3.5 27.2 1.0 CE2 H:TYR220 3.6 25.7 1.0 C2 H:FMN501 3.6 31.2 1.0 N3 H:FMN501 3.6 28.4 1.0 O H:HOH704 3.7 25.7 1.0 NE2 H:HIS215 3.7 26.9 1.0 CE1 H:HIS218 4.0 22.0 1.0 CZ H:TYR220 4.0 22.4 1.0 N10 H:FMN501 4.1 29.0 1.0 N5 H:FMN501 4.1 27.6 1.0 O4 H:FMN501 4.2 26.6 1.0 CG H:HIS218 4.2 20.2 1.0 O2 H:FMN501 4.3 24.3 1.0 CB H:HIS218 4.4 19.6 1.0 CE1 H:HIS215 4.6 22.4 1.0 O H:HOH638 4.6 23.2 1.0 C5A H:FMN501 4.7 30.6 1.0 C9A H:FMN501 4.7 30.3 1.0 CD2 H:HIS215 4.7 28.3 1.0 CD2 H:TYR220 4.7 24.5 1.0 C1' H:FMN501 4.8 26.0 1.0

P.H.Damada, H.J.Rozeboom, A.L.M.Porto, M.W.Fraaije. Obtaining and Characterization of Six Novel Ene-Reductases Form Different Penicillium Steckii Strais To Be Published.