Iodine 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:

Chlorine

(Cl)

5 atoms

The binding sites of Iodine 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 Iodine atom.
In total 5 binding sites of Iodine where determined in the Reductasporine Biosynthetic Pathway Imine Reductase Rede Bound with Nadp+, PDB code: 8u05:
Jump to Iodine binding site number: 1; 2; 3; 4; 5;

Iodine 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 Iodine with other atoms in the I 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:I304 b:44.9 occ:1.00 O A:HOH729 3.9 35.6 1.0 NE A:ARG242 3.9 34.5 1.0 CA A:LEU239 3.9 10.3 1.0 N A:LEU239 4.0 12.5 1.0 O A:HIS238 4.1 17.4 1.0 C A:HIS238 4.1 14.6 1.0 CB A:HIS238 4.2 12.3 1.0 CD A:ARG242 4.2 23.4 1.0 O A:HOH690 4.2 41.6 1.0 CD1 A:LEU239 4.3 16.0 1.0 CB A:LEU239 4.3 12.1 1.0 CB A:ARG242 4.6 19.2 1.0 CA A:HIS238 4.8 12.7 1.0 CG A:LEU239 5.0 13.8 1.0

Iodine 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 Iodine with other atoms in the I 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:I305 b:27.4 occ:0.57 I A:IOD305 0.0 27.4 0.6 I A:IOD305 2.2 48.0 0.4 O A:HOH735 3.5 33.2 1.0 O B:HOH711 3.7 36.6 1.0 N B:VAL97 3.8 13.3 1.0 CD B:PRO96 3.9 17.6 1.0 CB B:VAL97 4.0 16.5 1.0 CG1 B:VAL97 4.0 23.0 1.0 CB B:PRO96 4.1 15.8 1.0 CG B:PRO96 4.1 13.3 1.0 CG A:PRO194 4.1 47.0 1.0 N B:PRO96 4.4 14.9 1.0 CA B:VAL97 4.5 13.2 1.0 C B:PRO96 4.7 16.9 1.0 CA B:PRO96 4.7 13.8 1.0 CD A:PRO194 4.7 27.1 1.0 O A:HOH684 4.7 38.9 1.0 CD1 A:LEU253 4.9 32.3 1.0 CB B:SER95 4.9 17.6 1.0

Iodine 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 Iodine with other atoms in the I 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 A:I305 b:48.0 occ:0.43 I A:IOD305 0.0 48.0 0.4 I A:IOD305 2.2 27.4 0.6 O A:HOH684 3.2 38.9 1.0 NH1 A:ARG254 3.4 27.5 1.0 O A:HOH735 3.7 33.2 1.0 CD A:ARG254 4.0 33.1 1.0 CG A:ARG254 4.1 39.7 1.0 CG B:PRO96 4.1 13.3 1.0 CD A:PRO194 4.2 27.1 1.0 CG A:PRO194 4.3 47.0 1.0 CB B:PRO96 4.4 15.8 1.0 CZ A:ARG254 4.5 67.0 1.0 CD B:PRO96 4.5 17.6 1.0 NE A:ARG254 4.7 51.7 1.0 N A:PRO194 4.9 19.0 1.0 CD1 A:LEU253 4.9 32.3 1.0 O A:PRO194 4.9 21.5 1.0

Iodine 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 Iodine with other atoms in the I 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 A:I306 b:34.2 occ:1.00 O B:HOH407 3.3 25.5 1.0 N A:VAL97 3.9 14.8 1.0 CD A:PRO96 3.9 11.4 1.0 NH2 B:ARG254 3.9 36.1 1.0 CB A:PRO96 4.0 14.3 1.0 CB A:VAL97 4.1 18.3 1.0 CG A:PRO96 4.1 14.5 1.0 CG B:PRO194 4.1 40.0 1.0 CG1 A:VAL97 4.1 18.8 1.0 O B:HOH660 4.3 38.0 1.0 N A:PRO96 4.5 13.7 1.0 CA A:VAL97 4.6 12.2 1.0 CD B:PRO194 4.6 24.1 1.0 CA A:PRO96 4.7 13.0 1.0 C A:PRO96 4.7 18.5 1.0 CZ B:ARG254 4.9 50.8 1.0 CD1 B:LEU253 4.9 29.2 1.0 NH1 B:ARG254 5.0 23.8 1.0

Iodine 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 Iodine with other atoms in the I 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:I308 b:64.5 occ:1.00 CD B:ARG242 3.9 31.4 1.0 CA B:LEU239 4.0 17.2 1.0 N B:LEU239 4.0 19.9 1.0 C B:HIS238 4.1 23.3 1.0 O B:HIS238 4.1 23.1 1.0 O B:HOH498 4.2 41.2 1.0 CB B:HIS238 4.3 20.0 1.0 CB B:LEU239 4.3 17.0 1.0 CD1 B:LEU239 4.4 28.4 1.0 CB B:ARG242 4.5 25.5 1.0 CG B:ARG242 4.8 33.6 1.0 CA B:HIS238 4.9 26.3 1.0 O B:HOH536 5.0 45.5 1.0 CG B:LEU239 5.0 26.8 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.