Chlorine in PDB 8u07: Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Secondary Site)

The structure of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Secondary Site), PDB code: 8u07 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)	36.60 / 1.63
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.588, 111.529, 67.695, 90, 108.47, 90
R / Rfree (%)	19.4 / 22.1

The structure of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Secondary Site) also contains other interesting chemical elements:

Iodine	(I)	7 atoms
Sodium	(Na)	2 atoms

The binding sites of Chlorine atom in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Secondary Site) (pdb code 8u07). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Secondary Site), PDB code: 8u07:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Secondary Site)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Secondary Site) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:37.5 occ:1.00 NH1 A:ARG289 2.9 32.5 1.0 O B:HOH635 2.9 34.0 1.0 O B:HOH450 3.2 33.7 1.0 CD A:ARG289 3.7 32.6 1.0 CG2 A:VAL285 3.9 29.6 1.0 CZ A:ARG289 4.0 35.6 1.0 CA B:ALA187 4.1 21.2 1.0 O B:VAL186 4.2 24.8 1.0 NE A:ARG289 4.3 39.4 1.0 CG1 A:VAL225 4.3 24.0 1.0 CG1 B:VAL186 4.4 20.5 1.0 CA B:GLY190 4.5 23.4 1.0 C B:VAL186 4.7 24.4 1.0 N B:ALA187 4.7 21.5 1.0 CB B:ALA187 4.7 25.8 1.0 O B:ALA187 4.8 25.9 1.0 O B:HOH460 4.8 25.2 1.0 O A:HOH476 4.9 36.7 1.0 O B:HOH666 4.9 32.6 1.0 C B:ALA187 5.0 21.4 1.0 CG1 A:VAL285 5.0 24.6 1.0

Chlorine binding site 2 out of 7 in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Secondary Site)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Secondary Site) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl310 b:57.5 occ:1.00 O A:HOH696 3.6 56.5 1.0 N A:ALA50 3.8 33.3 1.0 C A:VAL49 3.8 30.1 1.0 CG A:GLU48 3.9 33.2 1.0 O A:GLU48 4.0 35.2 1.0 CA A:ALA50 4.0 32.6 1.0 O A:HOH509 4.1 43.8 1.0 O A:VAL49 4.2 35.7 1.0 CA A:VAL49 4.2 31.7 1.0 C A:GLU48 4.3 36.9 1.0 CB A:ALA50 4.3 34.4 1.0 CD A:GLU48 4.4 75.2 1.0 N A:VAL49 4.4 32.2 1.0 O A:HOH460 4.5 37.6 1.0 OE2 A:GLU48 4.6 43.8 1.0 CB A:GLU48 4.7 40.6 1.0 OE1 A:GLU48 5.0 47.1 1.0 O A:HOH468 5.0 35.7 1.0

Chlorine binding site 3 out of 7 in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Secondary Site)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Secondary Site) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl309 b:43.3 occ:1.00 NH1 B:ARG289 2.8 38.0 1.0 O A:HOH442 3.1 38.5 1.0 O A:HOH655 3.1 40.6 1.0 CD B:ARG289 3.8 34.7 1.0 CZ B:ARG289 3.9 49.7 1.0 CG2 B:VAL285 4.0 38.5 1.0 CA A:ALA187 4.1 26.2 1.0 O A:VAL186 4.2 25.7 1.0 NE B:ARG289 4.3 42.9 1.0 CG1 B:VAL225 4.4 28.8 1.0 CG1 A:VAL186 4.5 31.2 1.0 CA A:GLY190 4.5 35.8 1.0 O B:HOH497 4.6 45.4 1.0 C A:VAL186 4.6 27.0 1.0 N A:ALA187 4.6 24.9 1.0 O A:HOH496 4.7 28.2 1.0 O A:ALA187 4.7 28.6 1.0 CB A:ALA187 4.8 22.4 1.0 C A:ALA187 4.9 28.2 1.0 C A:GLY190 5.0 27.7 1.0

Chlorine binding site 4 out of 7 in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Secondary Site)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Secondary Site) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl310 b:44.6 occ:1.00 O B:HOH647 3.4 68.2 1.0 NH1 B:ARG242 3.8 68.3 1.0 CA B:LEU239 3.9 32.4 1.0 N B:LEU239 4.0 31.6 1.0 CD B:ARG242 4.1 50.4 1.0 C B:HIS238 4.1 32.9 1.0 O B:HIS238 4.2 41.0 1.0 CB B:LEU239 4.3 29.3 1.0 CD1 B:LEU239 4.3 43.9 1.0 O B:HOH454 4.3 48.3 1.0 CB B:HIS238 4.4 38.0 1.0 CB B:ARG242 4.7 38.5 1.0 CZ B:ARG242 4.7 76.0 1.0 NE B:ARG242 4.8 82.1 1.0 CG B:ARG242 4.9 55.9 1.0 CA B:HIS238 4.9 42.3 1.0 CG B:LEU239 5.0 36.4 1.0

Chlorine binding site 5 out of 7 in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Secondary Site)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Secondary Site) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl311 b:46.9 occ:1.00 O B:HOH658 3.1 51.5 1.0 O B:HOH500 3.4 45.1 1.0 CB B:ASN208 3.6 40.4 1.0 O B:ASN208 3.8 27.8 1.0 C B:ASN208 3.8 27.9 1.0 CD B:ARG209 3.9 42.7 1.0 N B:ARG209 3.9 25.6 1.0 O B:HOH465 4.2 51.5 1.0 CG B:ARG209 4.2 31.1 1.0 CA B:ARG209 4.2 26.0 1.0 CA B:ASN208 4.4 27.9 1.0 CG B:ASN208 4.7 47.1 1.0 CB B:ARG209 4.8 24.4 1.0

Chlorine binding site 6 out of 7 in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Secondary Site)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Secondary Site) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl312 b:55.0 occ:1.00 O B:HOH455 3.5 55.6 1.0 NH1 A:ARG100 3.6 27.7 1.0 C B:GLY193 3.7 30.8 1.0 N B:PRO194 3.8 26.9 1.0 O B:HOH421 3.8 53.4 1.0 O B:GLY193 4.0 29.2 1.0 CA B:GLY193 4.0 30.4 1.0 CD B:PRO194 4.2 33.2 1.0 N B:GLY193 4.2 32.4 1.0 CA B:PRO194 4.3 22.5 1.0 CG B:PRO194 4.5 45.2 1.0 CZ A:ARG100 4.5 28.2 1.0 NH2 A:ARG100 4.6 27.5 1.0 O A:HOH596 4.7 54.8 1.0 CB B:PRO194 5.0 30.5 1.0

Chlorine binding site 7 out of 7 in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Secondary Site)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Secondary Site) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl313 b:45.9 occ:1.00 O B:HOH613 3.3 45.8 1.0 O B:HOH601 3.3 50.8 1.0 O A:HOH474 3.5 27.0 1.0 CG1 B:VAL198 3.8 21.8 1.0 CA B:VAL198 4.0 19.1 1.0 O A:HOH701 4.0 59.4 1.0 N B:THR199 4.1 21.1 1.0 CB B:ALA202 4.1 23.1 1.0 CB B:VAL198 4.2 18.2 1.0 CG2 B:VAL198 4.2 19.1 1.0 CE A:MET163 4.3 25.8 1.0 C B:VAL198 4.6 22.0 1.0 O B:ASN197 4.7 25.6 1.0 OG1 B:THR199 4.7 25.8 1.0 CG2 B:THR199 4.9 28.2 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.