Iodine in PDB 8u06: Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site)

The structure of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site), PDB code: 8u06 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)	37.75 / 1.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.114, 110.767, 66.987, 90, 107.6, 90
R / Rfree (%)	15.5 / 18.9

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

Chlorine

(Cl)

9 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 13;

Binding sites:

The binding sites of Iodine atom in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site) (pdb code 8u06). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 13 binding sites of Iodine where determined in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site), PDB code: 8u06:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 13 in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site) within 5.0Å range: probe atom residue distance (Å) B Occ A:I308 b:41.9 occ:0.50 NH1 A:ARG86 3.6 27.5 1.0 N A:PRO60 3.9 19.5 1.0 CD A:PRO60 3.9 24.8 1.0 C A:SER59 3.9 22.1 1.0 O A:HOH651 4.1 62.0 1.0 O A:ALA57 4.1 26.7 1.0 CA A:SER59 4.2 20.0 1.0 O A:HOH447 4.2 40.3 1.0 O A:ALA58 4.2 23.9 1.0 N A:SER59 4.2 20.8 1.0 C A:ALA58 4.3 23.1 1.0 O A:SER59 4.5 22.6 1.0 CA A:PRO60 4.5 18.7 1.0 O A:HOH787 4.6 41.5 1.0 CB A:PRO60 4.6 26.7 1.0 CG A:PRO60 4.6 37.0 1.0 CZ A:ARG86 4.7 33.6 1.0 O A:HOH650 4.9 56.4 1.0 NH2 A:ARG86 5.0 30.3 1.0

Iodine binding site 2 out of 13 in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site) within 5.0Å range: probe atom residue distance (Å) B Occ A:I309 b:36.9 occ:0.49 O A:HOH787 2.9 41.5 1.0 N A:LYS4 3.5 21.4 1.0 O A:HOH444 3.8 30.6 1.0 CB A:LYS4 4.1 19.2 1.0 CG A:PRO60 4.2 37.0 1.0 CA A:ALA3 4.2 22.8 1.0 CG A:LYS4 4.3 23.6 1.0 C A:ALA3 4.4 21.1 1.0 CA A:LYS4 4.4 22.8 1.0 CD A:PRO60 4.5 24.8 1.0 CB A:ALA3 4.5 28.3 1.0 O A:LYS4 4.7 25.1 1.0 CD A:LYS4 4.8 26.6 1.0

Iodine binding site 3 out of 13 in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site) within 5.0Å range: probe atom residue distance (Å) B Occ A:I310 b:34.8 occ:0.74 NE A:ARG242 3.5 28.8 1.0 CA A:LEU239 3.9 15.7 1.0 O A:HOH783 4.0 32.6 1.0 N A:LEU239 4.0 15.8 1.0 C A:HIS238 4.1 16.8 1.0 O A:HIS238 4.1 18.2 1.0 CB A:HIS238 4.1 17.2 1.0 CD A:ARG242 4.2 28.9 1.0 CB A:LEU239 4.3 15.4 1.0 NH2 A:ARG242 4.3 35.4 1.0 CZ A:ARG242 4.4 44.7 1.0 CD1 A:LEU239 4.4 20.8 1.0 CB A:ARG242 4.6 18.5 1.0 CA A:HIS238 4.8 16.1 1.0 O A:HOH502 4.9 32.1 1.0

Iodine binding site 4 out of 13 in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site) within 5.0Å range: probe atom residue distance (Å) B Occ A:I311 b:38.1 occ:0.43 NH1 A:ARG289 3.0 32.1 1.0 O B:HOH480 3.0 28.5 1.0 O B:HOH713 3.1 28.2 1.0 CD A:ARG289 3.5 28.2 1.0 CG2 A:VAL285 3.9 22.0 1.0 CZ A:ARG289 4.0 36.0 1.0 CA B:ALA187 4.1 15.7 1.0 NE A:ARG289 4.2 41.1 1.0 O B:VAL186 4.3 16.8 1.0 CG1 A:VAL225 4.4 18.3 1.0 CG1 B:VAL186 4.5 17.5 1.0 CA B:GLY190 4.5 17.7 1.0 O B:ALA187 4.7 17.4 1.0 N B:ALA187 4.7 15.8 1.0 CB B:ALA187 4.7 19.6 1.0 C B:VAL186 4.7 17.0 1.0 CG A:ARG289 4.8 40.1 1.0 O A:HOH658 4.8 54.0 1.0 C B:ALA187 4.9 17.8 1.0 O B:HOH535 4.9 20.6 1.0 CG1 A:VAL285 4.9 16.7 1.0 CB A:ARG289 4.9 30.0 1.0 C B:GLY190 4.9 19.0 1.0

Iodine binding site 5 out of 13 in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site) within 5.0Å range: probe atom residue distance (Å) B Occ B:I314 b:77.5 occ:1.00 NE B:ARG242 3.5 40.6 1.0 CA B:LEU239 4.0 22.7 1.0 N B:LEU239 4.0 20.8 1.0 O B:HOH754 4.0 41.3 1.0 C B:HIS238 4.0 22.5 1.0 O B:HIS238 4.1 25.2 1.0 CD B:ARG242 4.1 39.9 1.0 CB B:HIS238 4.2 23.4 1.0 CB B:LEU239 4.4 23.7 1.0 O B:HOH654 4.4 48.3 1.0 CZ B:ARG242 4.4 74.8 1.0 O B:HOH588 4.5 49.5 1.0 NH2 B:ARG242 4.5 50.2 1.0 CB B:ARG242 4.5 22.4 1.0 CD1 B:LEU239 4.6 23.8 1.0 O B:HOH548 4.7 40.7 1.0 CA B:HIS238 4.8 23.7 1.0 CG B:ARG242 5.0 27.9 1.0

Iodine binding site 6 out of 13 in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site) within 5.0Å range: probe atom residue distance (Å) B Occ B:I315 b:57.7 occ:0.58 I B:IOD315 0.0 57.7 0.6 I B:IOD315 2.9 76.7 0.4 CG2 A:VAL97 3.3 24.6 1.0 NH2 B:ARG254 3.3 42.5 1.0 CD A:PRO96 4.0 17.3 1.0 CB A:PRO96 4.0 20.6 1.0 N A:VAL97 4.1 16.1 1.0 CG A:PRO96 4.1 25.8 1.0 O A:HOH748 4.2 46.8 1.0 CB A:VAL97 4.3 21.1 1.0 CZ B:ARG254 4.5 38.9 1.0 N A:PRO96 4.5 17.0 1.0 CD B:PRO194 4.6 32.2 1.0 CG B:PRO194 4.6 43.8 1.0 O B:HOH746 4.7 51.6 1.0 CA A:PRO96 4.7 18.0 1.0 CA A:VAL97 4.8 19.5 1.0 C A:PRO96 4.8 20.3 1.0 NE B:ARG254 4.9 49.8 1.0

Iodine binding site 7 out of 13 in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site) within 5.0Å range: probe atom residue distance (Å) B Occ B:I315 b:76.7 occ:0.42 I B:IOD315 0.0 76.7 0.4 NH2 B:ARG254 2.8 42.5 1.0 NE B:ARG254 2.8 49.8 1.0 I B:IOD315 2.9 57.7 0.6 CZ B:ARG254 3.2 38.9 1.0 CG A:PRO96 4.0 25.8 1.0 CD B:ARG254 4.1 34.3 1.0 CD A:PRO96 4.1 17.3 1.0 CD1 B:LEU253 4.1 32.4 1.0 O B:HOH709 4.4 49.8 1.0 CB B:ALA250 4.4 22.6 1.0 CA B:ALA250 4.5 20.0 1.0 CG B:ARG254 4.5 33.9 1.0 NH1 B:ARG254 4.5 23.6 1.0 CB B:LEU253 4.7 23.3 1.0 CB A:PRO96 4.8 20.6 1.0 O B:ALA250 4.8 22.1 1.0 O A:HOH733 4.9 32.7 1.0 O B:HOH680 4.9 52.0 1.0

Iodine binding site 8 out of 13 in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site) within 5.0Å range: probe atom residue distance (Å) B Occ B:I316 b:36.3 occ:0.61 NH1 B:ARG86 3.7 25.0 1.0 CD B:PRO60 3.8 27.4 1.0 N B:PRO60 3.9 21.8 1.0 C B:SER59 4.0 18.8 1.0 O B:ALA57 4.1 28.6 1.0 CA B:SER59 4.2 17.8 1.0 O B:HOH435 4.2 38.7 1.0 O B:ALA58 4.2 26.8 1.0 NZ B:LYS4 4.2 50.4 1.0 N B:SER59 4.3 20.5 1.0 C B:ALA58 4.4 26.7 1.0 O B:HOH726 4.4 53.1 1.0 CG B:PRO60 4.4 31.9 1.0 CA B:PRO60 4.6 22.6 1.0 O B:SER59 4.6 25.9 1.0 CB B:PRO60 4.6 25.9 1.0 CD B:LYS4 4.6 27.6 1.0 CZ B:ARG86 4.7 29.9 1.0 NH2 B:ARG86 4.9 31.4 1.0

Iodine binding site 9 out of 13 in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site) within 5.0Å range: probe atom residue distance (Å) B Occ B:I317 b:41.8 occ:0.60 N B:LYS4 3.6 23.0 1.0 O B:HOH726 3.7 53.1 1.0 O B:HOH547 3.8 33.7 1.0 CB B:LYS4 4.1 23.8 1.0 CA B:ALA3 4.2 28.3 1.0 CG B:LYS4 4.3 26.2 1.0 CB B:ALA3 4.3 28.6 1.0 CG B:PRO60 4.4 31.9 1.0 C B:ALA3 4.4 25.6 1.0 CA B:LYS4 4.4 21.3 1.0 CD B:LYS4 4.4 27.6 1.0 CD B:PRO60 4.7 27.4 1.0 O B:LYS4 4.9 29.6 1.0

Iodine binding site 10 out of 13 in the Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Imine Reductase Rede Bound with Nadp+ and Arcyriaflavin A (Primary Site) within 5.0Å range: probe atom residue distance (Å) B Occ B:I318 b:38.1 occ:0.39 O A:HOH719 2.9 33.4 1.0 NH1 B:ARG289 2.9 35.9 1.0 O A:HOH443 3.1 35.9 1.0 CD B:ARG289 3.5 32.9 1.0 O B:HOH717 3.5 58.9 1.0 CZ B:ARG289 3.9 39.5 1.0 CG2 B:VAL285 4.1 27.2 1.0 CA A:ALA187 4.1 21.9 1.0 NE B:ARG289 4.1 36.8 1.0 O A:VAL186 4.1 20.8 1.0 CA A:GLY190 4.3 20.0 1.0 CG1 A:VAL186 4.5 20.6 1.0 CG1 B:VAL225 4.6 20.1 1.0 O A:ALA187 4.6 23.9 1.0 N A:ALA187 4.7 21.6 1.0 C A:VAL186 4.7 18.6 1.0 CB A:ALA187 4.7 20.8 1.0 C A:GLY190 4.8 24.4 1.0 CG B:ARG289 4.8 34.3 1.0 C A:ALA187 4.9 19.9 1.0 O A:HOH484 4.9 25.6 1.0 CB B:ARG289 4.9 40.0 1.0 N A:GLY190 4.9 20.0 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.