Iodine 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:

Sodium	(Na)	2 atoms
Chlorine	(Cl)	7 atoms

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

Iodine 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 Iodine with other atoms in the I 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:I306 b:46.3 occ:0.40 O A:HOH695 3.2 59.2 1.0 N A:LYS4 3.5 28.1 1.0 O A:HOH506 4.0 43.3 1.0 CG A:PRO60 4.1 47.2 1.0 CA A:ALA3 4.1 32.6 1.0 CB A:LYS4 4.1 32.1 1.0 C A:ALA3 4.3 34.4 1.0 CA A:LYS4 4.4 32.3 1.0 CG A:LYS4 4.4 27.9 1.0 CD A:PRO60 4.5 27.9 1.0 CB A:ALA3 4.5 38.6 1.0 O A:LYS4 4.7 32.6 1.0 CD A:LYS4 4.9 32.2 1.0

Iodine 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 Iodine with other atoms in the I 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:I307 b:48.4 occ:0.49 NH1 A:ARG86 3.6 38.9 1.0 CD A:PRO60 3.8 27.9 1.0 N A:PRO60 3.8 27.1 1.0 C A:SER59 3.9 26.5 1.0 O A:HOH473 3.9 44.3 1.0 O A:ALA57 4.0 31.4 1.0 O A:ALA58 4.1 32.8 1.0 CA A:SER59 4.1 25.8 1.0 N A:SER59 4.2 29.9 1.0 C A:ALA58 4.2 27.4 1.0 O A:HOH695 4.2 59.2 1.0 O A:HOH627 4.4 69.0 1.0 CA A:PRO60 4.5 27.9 1.0 O A:SER59 4.5 28.9 1.0 CG A:PRO60 4.6 47.2 1.0 CB A:PRO60 4.6 39.5 1.0 CZ A:ARG86 4.7 50.3 1.0 NH2 A:ARG86 4.9 35.1 1.0 C A:ALA57 5.0 41.7 1.0

Iodine 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 Iodine with other atoms in the I 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 A:I308 b:45.8 occ:0.63 O A:HOH686 3.7 40.6 1.0 CA A:LEU239 3.9 21.8 1.0 N A:LEU239 4.0 25.4 1.0 C A:HIS238 4.1 25.2 1.0 O A:HIS238 4.1 26.2 1.0 CD1 A:LEU239 4.2 29.7 1.0 CD A:ARG242 4.2 33.7 1.0 CB A:HIS238 4.3 25.1 1.0 CB A:LEU239 4.3 21.1 1.0 CB A:ARG242 4.5 24.2 1.0 O A:HOH542 4.6 43.5 1.0 CA A:HIS238 4.8 26.4 1.0 CG A:LEU239 4.9 26.6 1.0 CG A:ARG242 5.0 26.6 1.0

Iodine 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 Iodine with other atoms in the I 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 A:I309 b:66.0 occ:0.57 NH2 B:ARG254 3.4 33.5 1.0 CG1 A:VAL97 3.5 39.9 1.0 CG2 A:VAL97 3.8 61.2 1.0 C19 A:A7F302 4.1 23.1 0.6 N A:VAL97 4.1 20.4 1.0 O B:HOH576 4.1 52.8 1.0 CB A:VAL97 4.1 23.9 1.0 CD A:PRO96 4.2 19.3 1.0 CB A:PRO96 4.2 24.3 1.0 O02 A:A7F302 4.3 32.4 0.6 CG A:PRO96 4.3 23.3 1.0 C23 A:A7F302 4.4 25.1 0.6 CZ B:ARG254 4.5 39.9 1.0 CD B:PRO194 4.6 33.2 1.0 CA A:VAL97 4.7 21.4 1.0 NE B:ARG254 4.7 32.6 1.0 CG B:PRO194 4.7 45.2 1.0 N A:PRO96 4.7 23.7 1.0 C A:PRO96 4.9 25.2 1.0 CA A:PRO96 4.9 22.2 1.0 CD1 B:LEU253 4.9 37.2 1.0

Iodine 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 Iodine with other atoms in the I 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:I306 b:34.4 occ:0.52 O A:HOH589 3.2 56.4 1.0 NH2 A:ARG254 3.6 31.5 1.0 N B:VAL97 3.8 23.2 1.0 CB B:VAL97 3.8 24.8 1.0 CD B:PRO96 3.9 27.1 1.0 CG1 B:VAL97 4.0 32.1 1.0 CB B:PRO96 4.2 23.2 1.0 C18 B:A7F302 4.2 21.2 0.6 CG B:PRO96 4.2 24.6 1.0 CA B:VAL97 4.4 26.9 1.0 O01 B:A7F302 4.4 27.1 0.6 N B:PRO96 4.5 22.5 1.0 C22 B:A7F302 4.5 21.3 0.6 CD A:PRO194 4.6 30.9 1.0 C B:PRO96 4.6 23.8 1.0 CZ A:ARG254 4.7 27.9 1.0 CG A:PRO194 4.7 45.4 1.0 CA B:PRO96 4.7 21.4 1.0 O A:HOH642 5.0 55.0 1.0 NE A:ARG254 5.0 61.9 1.0

Iodine 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 Iodine with other atoms in the I 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:I307 b:60.9 occ:0.55 CD B:PRO60 3.7 49.3 1.0 NH1 B:ARG86 3.7 39.9 1.0 N B:PRO60 3.8 34.4 1.0 C B:SER59 4.0 28.6 1.0 O B:HOH425 4.2 57.2 1.0 O B:ALA57 4.2 36.6 1.0 O B:ALA58 4.2 40.7 1.0 CA B:SER59 4.2 31.7 1.0 O B:HOH628 4.3 53.5 1.0 N B:SER59 4.3 34.6 1.0 C B:ALA58 4.4 44.3 1.0 CA B:PRO60 4.5 35.3 1.0 CB B:PRO60 4.5 48.9 1.0 O B:SER59 4.5 36.6 1.0 CG B:PRO60 4.5 57.9 1.0 CZ B:ARG86 4.8 45.1 1.0 NH2 B:ARG86 5.0 42.1 1.0

Iodine 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 Iodine with other atoms in the I 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:I308 b:59.6 occ:0.44 N B:LYS4 3.5 47.2 1.0 O B:HOH501 3.9 39.2 1.0 CB B:LYS4 4.0 37.5 1.0 CG B:PRO60 4.1 57.9 1.0 CG B:LYS4 4.2 48.1 1.0 CA B:ALA3 4.2 62.6 1.0 CB B:ALA3 4.3 45.1 1.0 CA B:LYS4 4.4 33.4 1.0 O B:HOH522 4.4 53.3 1.0 C B:ALA3 4.4 66.0 1.0 CD B:PRO60 4.6 49.3 1.0 O B:LYS4 4.7 42.6 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.