Chlorine in PDB 8u05: Reductasporine Biosynthetic Pathway Imine Reductase Rede Bound with Nadp+

The structure of Reductasporine Biosynthetic Pathway Imine Reductase Rede Bound with Nadp+, PDB code: 8u05 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)	43.29 / 1.62
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.74, 111.31, 72.04, 90, 107.04, 90
R / Rfree (%)	17.2 / 20.5

The structure of Reductasporine Biosynthetic Pathway Imine Reductase Rede Bound with Nadp+ also contains other interesting chemical elements:

Iodine

(I)

5 atoms

The binding sites of Chlorine atom in the Reductasporine Biosynthetic Pathway Imine Reductase Rede Bound with Nadp+ (pdb code 8u05). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Reductasporine Biosynthetic Pathway Imine Reductase Rede Bound with Nadp+, PDB code: 8u05:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Reductasporine Biosynthetic Pathway Imine Reductase Rede Bound with Nadp+


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 Bound with Nadp+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:25.9 occ:1.00 O A:HOH733 2.5 55.0 1.0 O A:HOH745 2.6 40.8 1.0 N A:LYS4 3.5 15.6 1.0 O A:HOH540 3.7 30.6 1.0 CA A:ALA3 4.1 24.1 1.0 CG A:PRO60 4.1 32.5 1.0 CB A:LYS4 4.2 17.9 1.0 CB A:ALA3 4.3 33.4 1.0 C A:ALA3 4.4 21.2 1.0 CA A:LYS4 4.4 16.4 1.0 CG A:LYS4 4.4 16.8 1.0 CD A:PRO60 4.5 19.7 1.0 O A:LYS4 4.7 19.9 1.0 CD A:LYS4 4.9 24.2 1.0

Chlorine binding site 2 out of 5 in the Reductasporine Biosynthetic Pathway Imine Reductase Rede Bound with Nadp+


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 Bound with Nadp+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl308 b:32.4 occ:1.00 NH1 A:ARG86 3.6 27.1 1.0 CD A:PRO60 3.8 19.7 1.0 N A:PRO60 3.8 17.1 1.0 C A:SER59 3.9 15.6 1.0 O A:ALA57 4.0 23.0 1.0 O A:HOH481 4.1 39.0 1.0 CA A:SER59 4.2 14.7 1.0 O A:ALA58 4.2 22.4 1.0 N A:SER59 4.2 15.7 1.0 C A:ALA58 4.3 23.5 1.0 O A:SER59 4.5 18.5 1.0 CA A:PRO60 4.5 15.7 1.0 CB A:PRO60 4.6 21.2 1.0 CG A:PRO60 4.6 32.5 1.0 CZ A:ARG86 4.6 40.8 1.0 O A:HOH745 4.7 40.8 1.0 NH2 A:ARG86 4.8 36.7 1.0 O A:HOH638 4.9 47.3 1.0 C A:ALA57 5.0 18.1 1.0

Chlorine binding site 3 out of 5 in the Reductasporine Biosynthetic Pathway Imine Reductase Rede Bound with Nadp+


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 Bound with Nadp+ within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl309 b:32.0 occ:1.00 O B:HOH535 3.0 50.9 1.0 N B:PRO60 3.6 20.9 1.0 NH1 B:ARG86 3.7 28.1 1.0 CD B:PRO60 3.7 19.8 1.0 C B:SER59 3.8 18.8 1.0 CA B:SER59 4.0 19.2 1.0 O B:ALA58 4.1 24.9 1.0 N B:SER59 4.1 20.0 1.0 O B:HOH616 4.2 41.0 1.0 C B:ALA58 4.2 19.5 1.0 O1 B:BME307 4.3 36.9 1.0 O B:ALA57 4.3 24.4 1.0 O B:SER59 4.3 17.7 1.0 CA B:PRO60 4.4 20.3 1.0 CB B:PRO60 4.4 24.0 1.0 CG B:PRO60 4.5 29.1 1.0 O B:HOH630 4.5 44.2 1.0 CZ B:ARG86 4.7 38.3 1.0 O B:HOH413 4.8 33.4 1.0 NH2 B:ARG86 4.9 29.4 1.0

Chlorine binding site 4 out of 5 in the Reductasporine Biosynthetic Pathway Imine Reductase Rede Bound with Nadp+


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Reductasporine Biosynthetic Pathway Imine Reductase Rede Bound with Nadp+ within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl310 b:33.6 occ:1.00 O B:HOH537 3.4 26.7 1.0 N B:GLU70 3.6 18.5 1.0 O B:HOH742 3.6 44.6 1.0 CB B:GLU70 3.9 23.4 1.0 CE1 B:HIS98 3.9 23.9 1.0 CB B:THR68 4.0 19.7 1.0 N B:TYR69 4.1 19.3 1.0 ND1 B:HIS98 4.1 17.9 1.0 O B:HOH452 4.1 18.7 1.0 CA B:GLU70 4.3 19.7 1.0 OG1 B:THR68 4.5 20.3 1.0 C B:TYR69 4.5 20.2 1.0 CA B:TYR69 4.6 16.6 1.0 CB B:TYR69 4.6 15.9 1.0 CG2 B:THR68 4.6 19.1 1.0 O B:HOH689 4.7 41.6 1.0 O B:HOH692 4.8 46.8 1.0 C B:THR68 4.8 14.5 1.0 CA B:THR68 4.9 19.7 1.0

Chlorine binding site 5 out of 5 in the Reductasporine Biosynthetic Pathway Imine Reductase Rede Bound with Nadp+


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Reductasporine Biosynthetic Pathway Imine Reductase Rede Bound with Nadp+ within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl311 b:32.2 occ:1.00 O A:HOH695 3.0 27.6 1.0 NH1 B:ARG289 3.1 28.4 1.0 O A:HOH440 3.3 34.1 1.0 CD B:ARG289 3.6 35.5 1.0 CZ B:ARG289 4.1 33.4 1.0 CA A:ALA187 4.1 17.9 1.0 O A:VAL186 4.1 18.4 1.0 CG2 B:VAL285 4.1 24.7 1.0 CA A:GLY190 4.3 19.8 1.0 NE B:ARG289 4.3 38.0 1.0 CG1 A:VAL186 4.6 17.1 1.0 CG1 B:VAL225 4.6 17.7 1.0 C A:GLY190 4.6 20.3 1.0 O A:ALA187 4.7 19.7 1.0 N A:ALA187 4.7 18.5 1.0 C A:VAL186 4.7 18.1 1.0 CB A:ALA187 4.7 18.5 1.0 O A:HOH443 4.8 19.7 1.0 C A:ALA187 4.9 20.6 1.0 N A:GLY190 4.9 17.0 1.0 O B:HOH473 4.9 34.8 1.0 CG B:ARG289 4.9 40.5 1.0 O A:HOH739 5.0 36.6 1.0 O A:GLY190 5.0 23.1 1.0

P.Daniel-Ivad, K.S.Ryan. An Imine Reductase That Captures Reactive Intermediates in the Biosynthesis of the Indolocarbazole Reductasporine To Be Published.