Iodine in PDB 8a5z: Imine Reductase From Ensifer Adhaerens A208N Mutant in Complex with Nadp+

The structure of Imine Reductase From Ensifer Adhaerens A208N Mutant in Complex with Nadp+, PDB code: 8a5z was solved by A.K.Gilio, G.Grogan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	64.63 / 2.31
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	81, 89, 94, 90, 90, 90
R / Rfree (%)	19.8 / 24.2

The binding sites of Iodine atom in the Imine Reductase From Ensifer Adhaerens A208N Mutant in Complex with Nadp+ (pdb code 8a5z). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 8 binding sites of Iodine where determined in the Imine Reductase From Ensifer Adhaerens A208N Mutant in Complex with Nadp+, PDB code: 8a5z:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iodine binding site 1 out of 8 in the Imine Reductase From Ensifer Adhaerens A208N Mutant in Complex with Nadp+


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Imine Reductase From Ensifer Adhaerens A208N Mutant in Complex with Nadp+ within 5.0Å range: probe atom residue distance (Å) B Occ A:I302 b:78.7 occ:0.80 CA A:ALA49 3.9 58.0 1.0 CB A:ALA49 3.9 60.0 1.0 CG2 A:THR47 4.1 57.4 1.0 CB A:GLN54 4.3 70.4 1.0 O A:GLN54 4.4 73.7 1.0 CG1 A:VAL29 4.4 58.0 1.0 N A:ALA49 4.4 55.6 1.0 CD A:PRO50 4.5 74.4 1.0 O A:VAL48 4.6 58.2 1.0 C A:GLN54 4.6 67.7 1.0 NE2 A:GLN54 4.7 59.7 1.0 C A:VAL48 4.8 50.4 1.0 CB A:ALA58 4.9 66.4 1.0

Iodine binding site 2 out of 8 in the Imine Reductase From Ensifer Adhaerens A208N Mutant in Complex with Nadp+


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Imine Reductase From Ensifer Adhaerens A208N Mutant in Complex with Nadp+ within 5.0Å range: probe atom residue distance (Å) B Occ A:I303 b:75.8 occ:0.70 O A:HOH423 3.3 38.7 1.0 CA A:LYS222 3.9 40.4 1.0 CG2 A:ILE221 4.0 39.3 1.0 N A:LYS222 4.2 38.1 1.0 CA B:GLY203 4.2 38.3 1.0 CA B:GLY200 4.2 46.6 1.0 CB A:LYS222 4.2 38.0 1.0 O B:LEU199 4.3 45.4 1.0 C A:ILE221 4.5 38.0 1.0 OG A:SER225 4.6 57.0 1.0 O B:GLY200 4.6 49.7 1.0 O A:ILE221 4.7 39.3 1.0 N B:GLY200 4.8 45.8 1.0 CB A:ILE221 4.8 43.1 1.0 N B:GLY203 4.8 35.0 1.0 C B:LEU199 4.9 43.8 1.0 C B:GLY200 4.9 49.0 1.0

Iodine binding site 3 out of 8 in the Imine Reductase From Ensifer Adhaerens A208N Mutant in Complex with Nadp+


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Imine Reductase From Ensifer Adhaerens A208N Mutant in Complex with Nadp+ within 5.0Å range: probe atom residue distance (Å) B Occ A:I304 b:77.7 occ:0.70 O A:HOH450 3.2 37.1 1.0 O B:HOH486 3.3 34.6 1.0 O A:HOH410 3.8 45.3 1.0 CA A:GLY244 3.9 34.3 1.0 CD2 A:TYR243 4.1 40.0 1.0 CE2 A:TYR243 4.1 39.0 1.0 CG A:GLN247 4.2 40.5 1.0 N A:GLY244 4.6 35.2 1.0 CD A:GLN247 4.9 47.2 1.0 O A:GLY244 4.9 35.0 1.0 NE2 A:GLN247 4.9 59.1 1.0 O A:TYR243 5.0 31.7 1.0

Iodine binding site 4 out of 8 in the Imine Reductase From Ensifer Adhaerens A208N Mutant in Complex with Nadp+


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Imine Reductase From Ensifer Adhaerens A208N Mutant in Complex with Nadp+ within 5.0Å range: probe atom residue distance (Å) B Occ A:I305 b:107.5 occ:0.80 O A:HOH436 3.7 39.7 1.0 CB A:MET290 4.0 45.3 1.0 N A:GLY291 4.1 50.1 1.0 CB B:ALA190 4.2 33.2 1.0 CA A:GLY291 4.2 51.6 1.0 C A:MET290 4.2 49.7 1.0 CG1 B:ILE258 4.5 52.1 1.0 O A:MET290 4.5 51.2 1.0 CA B:ALA190 4.7 34.0 1.0 CA A:MET290 4.7 43.7 1.0 O B:ALA190 5.0 39.5 1.0

Iodine binding site 5 out of 8 in the Imine Reductase From Ensifer Adhaerens A208N Mutant in Complex with Nadp+


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Imine Reductase From Ensifer Adhaerens A208N Mutant in Complex with Nadp+ within 5.0Å range: probe atom residue distance (Å) B Occ B:I302 b:34.3 occ:1.00 NE2 B:GLN288 3.2 29.8 1.0 OG B:SER287 3.5 24.3 1.0 NH2 A:ARG193 3.6 30.2 1.0 O B:ALA284 3.8 25.9 1.0 CB B:PHE229 3.9 33.5 1.0 C B:GLY227 4.0 33.6 1.0 N B:PHE229 4.1 31.2 1.0 CA B:GLY227 4.1 35.4 1.0 CG2 B:THR224 4.1 34.5 1.0 CA B:THR224 4.1 36.9 1.0 CA B:PHE229 4.2 30.6 1.0 O B:GLY227 4.3 27.4 1.0 N B:ARG228 4.3 29.4 1.0 C B:ALA284 4.3 27.4 1.0 CD B:GLN288 4.4 32.0 1.0 CB B:ALA284 4.5 29.9 1.0 C B:ARG228 4.5 29.2 1.0 O B:THR224 4.5 28.6 1.0 O B:ARG223 4.5 39.8 1.0 CG B:GLN288 4.5 31.5 1.0 CZ A:ARG193 4.6 28.0 1.0 NH1 A:ARG193 4.6 29.3 1.0 CD2 B:PHE229 4.7 37.9 1.0 CB B:THR224 4.7 35.2 1.0 CG B:PHE229 4.8 37.3 1.0 N B:GLY227 4.8 39.8 1.0 C B:THR224 4.9 32.3 1.0 N B:ALA285 4.9 30.8 1.0 CB B:SER287 4.9 29.2 1.0 N B:THR224 4.9 33.0 1.0 CA B:ALA285 4.9 33.5 1.0

Iodine binding site 6 out of 8 in the Imine Reductase From Ensifer Adhaerens A208N Mutant in Complex with Nadp+


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Imine Reductase From Ensifer Adhaerens A208N Mutant in Complex with Nadp+ within 5.0Å range: probe atom residue distance (Å) B Occ B:I303 b:58.7 occ:0.70 O B:HOH485 3.6 44.9 1.0 N B:GLU99 3.7 33.9 1.0 CB B:GLU99 3.7 48.9 1.0 CB B:THR97 3.8 31.2 1.0 CD B:PRO98 3.9 36.1 1.0 CG B:GLU99 3.9 63.0 1.0 CA A:LEU252 3.9 35.3 1.0 CB A:ALA255 4.1 37.1 1.0 OG1 B:THR97 4.2 26.8 1.0 CA B:GLU99 4.3 43.6 1.0 N A:LEU252 4.3 35.2 1.0 O B:HOH410 4.3 36.7 1.0 N B:PRO98 4.4 33.7 1.0 O A:GLU251 4.4 39.1 1.0 O B:HOH468 4.4 43.2 1.0 CG2 B:THR97 4.5 35.0 1.0 C A:GLU251 4.5 40.5 1.0 CB A:LEU252 4.6 36.2 1.0 CB B:PRO98 4.7 35.7 1.0 CG B:PRO98 4.7 36.4 1.0 C B:PRO98 4.7 37.1 1.0 CA B:THR97 4.8 30.4 1.0 C B:THR97 4.8 33.7 1.0 CG A:LEU252 4.8 38.0 1.0 CA B:PRO98 4.9 35.0 1.0 O A:HOH425 5.0 46.2 1.0

Iodine binding site 7 out of 8 in the Imine Reductase From Ensifer Adhaerens A208N Mutant in Complex with Nadp+


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Imine Reductase From Ensifer Adhaerens A208N Mutant in Complex with Nadp+ within 5.0Å range: probe atom residue distance (Å) B Occ B:I304 b:85.9 occ:0.70 O B:HOH433 3.7 44.4 1.0 CA B:ALA49 4.0 41.5 1.0 CB B:ALA49 4.1 40.0 1.0 CG2 B:THR47 4.1 39.8 1.0 CG1 B:VAL29 4.4 42.2 1.0 O B:GLN54 4.5 40.7 1.0 CD B:PRO50 4.6 49.1 1.0 N B:ALA49 4.6 41.3 1.0 NE2 B:GLN54 4.6 51.4 1.0 CB B:GLN54 4.7 43.4 1.0 CB B:ALA58 4.7 36.1 1.0 C B:GLN54 4.8 36.5 1.0 O B:VAL48 4.8 45.9 1.0

Iodine binding site 8 out of 8 in the Imine Reductase From Ensifer Adhaerens A208N Mutant in Complex with Nadp+


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Imine Reductase From Ensifer Adhaerens A208N Mutant in Complex with Nadp+ within 5.0Å range: probe atom residue distance (Å) B Occ B:I305 b:96.1 occ:0.70 O B:GLY227 3.5 27.4 1.0 CG2 B:VAL230 3.8 32.5 1.0 CE2 B:PHE229 3.9 38.5 1.0 CA B:ARG228 4.0 30.6 1.0 N B:PHE229 4.0 31.2 1.0 CD2 B:PHE229 4.0 37.9 1.0 N B:VAL230 4.1 32.1 1.0 CB B:VAL230 4.1 36.3 1.0 CZ B:PHE229 4.4 42.7 1.0 C B:ARG228 4.4 29.2 1.0 C B:GLY227 4.4 33.6 1.0 CG B:PHE229 4.6 37.3 1.0 N B:ARG228 4.7 29.4 1.0 CA B:VAL230 4.7 34.3 1.0 CE1 B:PHE229 4.9 40.4 1.0 CB B:ARG228 4.9 35.8 1.0 CA B:PHE229 5.0 30.6 1.0 CD1 B:PHE229 5.0 37.6 1.0

A.K.Gilio, T.W.Thorpe, A.Heyam, M.R.Petchey, B.Pogranyi, S.P.France, R.M.Howard, M.J.Karmilowicz, R.Lewis, N.Turner, G.Grogan. A Reductive Aminase Switches to Imine Reductase Mode For A Bulky Amine Substrate Acs Catalysis 2023.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.2C06066