Chlorine in PDB 8u04: Reductasporine Biosynthetic Pathway Imine Reductase Rede, Apo

The structure of Reductasporine Biosynthetic Pathway Imine Reductase Rede, Apo, PDB code: 8u04 was solved by P.Daniel-Ivad, K.S.Ryan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	93.36 / 1.62
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.78, 186.72, 71.69, 90, 111.12, 90
R / Rfree (%)	16.4 / 20.8

The structure of Reductasporine Biosynthetic Pathway Imine Reductase Rede, Apo also contains other interesting chemical elements:

Iodine

(I)

8 atoms

The binding sites of Chlorine atom in the Reductasporine Biosynthetic Pathway Imine Reductase Rede, Apo (pdb code 8u04). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Reductasporine Biosynthetic Pathway Imine Reductase Rede, Apo, PDB code: 8u04:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Reductasporine Biosynthetic Pathway Imine Reductase Rede, Apo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Reductasporine Biosynthetic Pathway Imine Reductase Rede, Apo within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:30.3 occ:1.00 O A:HOH578 2.8 33.9 1.0 CD A:ARG33 3.2 28.1 1.0 O A:HOH636 3.2 35.5 1.0 N A:ALA67 3.6 19.9 1.0 CD2 A:LEU66 3.6 16.8 1.0 CB A:LEU66 3.9 21.8 1.0 NH1 A:ARG33 3.9 27.7 1.0 CB A:ALA67 4.0 23.5 1.0 CG A:ARG33 4.1 29.3 1.0 CB A:ALA71 4.2 20.2 1.0 CA A:LEU66 4.3 19.1 1.0 CG A:LEU66 4.3 20.1 1.0 NE A:ARG33 4.3 27.8 1.0 CA A:ALA67 4.5 22.5 1.0 C A:LEU66 4.5 18.1 1.0 CZ A:ARG33 4.6 28.8 1.0 O A:HOH495 4.6 38.0 1.0 CD1 A:LEU66 4.9 21.3 1.0

Chlorine binding site 2 out of 3 in the Reductasporine Biosynthetic Pathway Imine Reductase Rede, Apo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Reductasporine Biosynthetic Pathway Imine Reductase Rede, Apo within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl303 b:34.8 occ:1.00 N C:LYS4 3.4 23.8 1.0 O C:HOH628 3.4 53.7 1.0 CB C:LYS4 3.8 22.2 1.0 O C:HOH488 3.9 36.2 1.0 NH2 C:ARG27 4.0 37.4 1.0 CA C:LYS4 4.2 23.2 1.0 CA C:ALA3 4.2 27.8 1.0 CG C:PRO60 4.2 27.1 1.0 C C:ALA3 4.3 29.7 1.0 CG C:LYS4 4.4 22.2 1.0 CE C:LYS4 4.4 27.3 1.0 CD C:PRO60 4.5 23.6 1.0 CB C:ALA3 4.6 25.0 1.0 O C:LYS4 4.6 20.3 1.0 CZ C:ARG27 4.9 39.6 1.0 C C:LYS4 4.9 20.2 1.0 CD C:LYS4 5.0 25.3 1.0

Chlorine binding site 3 out of 3 in the Reductasporine Biosynthetic Pathway Imine Reductase Rede, Apo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Reductasporine Biosynthetic Pathway Imine Reductase Rede, Apo within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl303 b:37.0 occ:1.00 CA D:GLY11 4.2 49.5 1.0 O D:HOH502 4.2 49.0 1.0 O D:CYS65 4.3 22.5 1.0 NH2 D:ARG33 4.4 18.1 1.0 N D:ALA67 4.4 30.0 1.0 C D:LEU66 4.5 22.8 1.0 N D:GLY11 4.6 51.3 1.0 CA D:ALA67 4.6 29.6 1.0 CD D:PRO12 4.7 34.0 1.0 CA D:LEU66 4.8 22.1 1.0 O D:LEU66 4.8 25.5 1.0 CB D:ALA67 4.9 27.3 1.0 C D:GLY11 4.9 48.6 1.0 C D:CYS65 5.0 21.0 1.0

P.Daniel-Ivad, K.S.Ryan. An Imine Reductase That Captures Reactive Intermediates in the Biosynthesis of the Indolocarbazole Reductasporine. J.Biol.Chem. V. 300 05642 2024.
ISSN: ESSN 1083-351X
PubMed: 38199566
DOI: 10.1016/J.JBC.2024.105642