Fluorine in PDB 5ocm: Imine Reductase From Streptosporangium Roseum in Complex with Nadp+ and 2,2,2-Trifluoroacetophenone Hydrate

The structure of Imine Reductase From Streptosporangium Roseum in Complex with Nadp+ and 2,2,2-Trifluoroacetophenone Hydrate, PDB code: 5ocm was solved by M.Sharma, B.Nestl, G.Grogan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	125.80 / 1.81
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	92.811, 152.434, 251.598, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 19.6

The structure of Imine Reductase From Streptosporangium Roseum in Complex with Nadp+ and 2,2,2-Trifluoroacetophenone Hydrate also contains other interesting chemical elements:

Magnesium

(Mg)

7 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 18;

Binding sites:

The binding sites of Fluorine atom in the Imine Reductase From Streptosporangium Roseum in Complex with Nadp+ and 2,2,2-Trifluoroacetophenone Hydrate (pdb code 5ocm). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 18 binding sites of Fluorine where determined in the Imine Reductase From Streptosporangium Roseum in Complex with Nadp+ and 2,2,2-Trifluoroacetophenone Hydrate, PDB code: 5ocm:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 18 in the Imine Reductase From Streptosporangium Roseum in Complex with Nadp+ and 2,2,2-Trifluoroacetophenone Hydrate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Imine Reductase From Streptosporangium Roseum in Complex with Nadp+ and 2,2,2-Trifluoroacetophenone Hydrate within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:21.9 occ:1.00 F1 A:9RH302 0.0 21.9 1.0 C8 A:9RH302 1.3 24.6 1.0 F3 A:9RH302 2.2 26.3 1.0 F2 A:9RH302 2.2 26.6 1.0 C1 A:9RH302 2.3 21.9 1.0 O1 A:9RH302 2.6 22.9 1.0 O2 A:9RH302 2.8 23.5 1.0 O2D F:NAP301 2.9 16.5 1.0 O A:THR237 3.1 14.3 1.0 OG1 A:THR241 3.1 18.9 1.0 CG2 A:THR241 3.2 19.8 1.0 CG2 A:THR237 3.3 20.1 1.0 O F:HOH445 3.3 15.0 1.0 C A:THR237 3.6 17.5 1.0 C2 A:9RH302 3.7 21.4 1.0 CB A:THR241 3.8 18.2 1.0 C2D F:NAP301 3.9 15.0 1.0 N A:HIS238 4.0 17.1 1.0 CA A:HIS238 4.1 16.3 1.0 CB A:THR237 4.4 21.4 1.0 C7 A:9RH302 4.4 19.6 1.0 OG F:SER94 4.5 15.5 1.0 CA A:THR237 4.5 17.6 1.0 C3 A:9RH302 4.6 20.2 1.0 N1N F:NAP301 4.7 17.1 1.0 C2N F:NAP301 4.7 16.1 1.0 N A:THR241 4.7 16.1 1.0 C1D F:NAP301 4.8 17.0 1.0 O A:HIS238 4.8 16.1 1.0 C A:HIS238 4.8 17.2 1.0 CA A:THR241 4.9 17.3 1.0

Fluorine binding site 2 out of 18 in the Imine Reductase From Streptosporangium Roseum in Complex with Nadp+ and 2,2,2-Trifluoroacetophenone Hydrate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Imine Reductase From Streptosporangium Roseum in Complex with Nadp+ and 2,2,2-Trifluoroacetophenone Hydrate within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:26.6 occ:1.00 F2 A:9RH302 0.0 26.6 1.0 C8 A:9RH302 1.4 24.6 1.0 F3 A:9RH302 2.2 26.3 1.0 F1 A:9RH302 2.2 21.9 1.0 C1 A:9RH302 2.4 21.9 1.0 O2 A:9RH302 2.8 23.5 1.0 C2 A:9RH302 2.9 21.4 1.0 C7 A:9RH302 2.9 19.6 1.0 O2D F:NAP301 3.0 16.5 1.0 C6N F:NAP301 3.2 16.5 1.0 N1N F:NAP301 3.4 17.1 1.0 C5N F:NAP301 3.5 17.4 1.0 O1 A:9RH302 3.6 22.9 1.0 OG F:SER94 3.7 15.5 1.0 CG2 A:THR241 3.7 19.8 1.0 C2N F:NAP301 3.8 16.1 1.0 C2D F:NAP301 3.8 15.0 1.0 C4N F:NAP301 3.9 16.6 1.0 C1D F:NAP301 3.9 17.0 1.0 O F:HOH418 4.0 19.9 1.0 O F:HOH434 4.0 19.5 1.0 C3N F:NAP301 4.1 16.1 1.0 C3 A:9RH302 4.1 20.2 1.0 C6 A:9RH302 4.2 22.4 1.0 OG1 A:THR241 4.2 18.9 1.0 CD1 F:LEU174 4.3 18.1 1.0 CB A:THR241 4.5 18.2 1.0 CB F:SER94 4.8 16.5 1.0 O F:HOH445 4.8 15.0 1.0 CD2 F:LEU174 4.9 16.8 1.0 CG2 A:THR237 4.9 20.1 1.0

Fluorine binding site 3 out of 18 in the Imine Reductase From Streptosporangium Roseum in Complex with Nadp+ and 2,2,2-Trifluoroacetophenone Hydrate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Imine Reductase From Streptosporangium Roseum in Complex with Nadp+ and 2,2,2-Trifluoroacetophenone Hydrate within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:26.3 occ:1.00 F3 A:9RH302 0.0 26.3 1.0 C8 A:9RH302 1.3 24.6 1.0 F2 A:9RH302 2.2 26.6 1.0 F1 A:9RH302 2.2 21.9 1.0 C1 A:9RH302 2.3 21.9 1.0 O1 A:9RH302 2.6 22.9 1.0 C2 A:9RH302 2.7 21.4 1.0 C2N F:NAP301 3.0 16.1 1.0 C3N F:NAP301 3.1 16.1 1.0 C3 A:9RH302 3.3 20.2 1.0 CG2 A:THR237 3.4 20.1 1.0 N1N F:NAP301 3.5 17.1 1.0 O2D F:NAP301 3.5 16.5 1.0 C7 A:9RH302 3.5 19.6 1.0 O2 A:9RH302 3.5 23.5 1.0 C4N F:NAP301 3.6 16.6 1.0 C7N F:NAP301 3.6 16.1 1.0 C2D F:NAP301 3.7 15.0 1.0 C6N F:NAP301 3.9 16.5 1.0 C5N F:NAP301 4.0 17.4 1.0 O7N F:NAP301 4.1 16.1 1.0 CB A:ALA233 4.1 17.7 1.0 N7N F:NAP301 4.2 15.6 1.0 C1D F:NAP301 4.2 17.0 1.0 C4 A:9RH302 4.4 22.9 1.0 C6 A:9RH302 4.5 22.4 1.0 CB A:THR237 4.6 21.4 1.0 O A:THR237 4.8 14.3 1.0 C A:THR237 4.8 17.5 1.0 O F:HOH445 4.9 15.0 1.0 C5 A:9RH302 4.9 22.4 1.0

Fluorine binding site 4 out of 18 in the Imine Reductase From Streptosporangium Roseum in Complex with Nadp+ and 2,2,2-Trifluoroacetophenone Hydrate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Imine Reductase From Streptosporangium Roseum in Complex with Nadp+ and 2,2,2-Trifluoroacetophenone Hydrate within 5.0Å range: probe atom residue distance (Å) B Occ B:F302 b:27.2 occ:1.00 F1 B:9RH302 0.0 27.2 1.0 C8 B:9RH302 1.4 25.0 1.0 F3 B:9RH302 2.2 21.7 1.0 F2 B:9RH302 2.2 21.7 1.0 C1 B:9RH302 2.3 21.9 1.0 O2 B:9RH302 2.7 18.1 1.0 C2 B:9RH302 2.9 19.7 1.0 C3 B:9RH302 2.9 18.3 1.0 O2D C:NAP301 3.1 13.4 1.0 C6N C:NAP301 3.2 14.9 1.0 N1N C:NAP301 3.3 14.3 1.0 O1 B:9RH302 3.4 21.1 1.0 C5N C:NAP301 3.4 16.3 1.0 C2N C:NAP301 3.7 14.5 1.0 OG C:SER94 3.7 13.6 1.0 CG2 B:THR241 3.8 16.5 1.0 C2D C:NAP301 3.8 15.4 1.0 C4N C:NAP301 3.9 15.9 1.0 O C:HOH489 3.9 16.7 1.0 C1D C:NAP301 3.9 14.6 1.0 O C:HOH416 3.9 19.5 1.0 C3N C:NAP301 4.0 15.5 1.0 C7 B:9RH302 4.2 22.1 1.0 C4 B:9RH302 4.2 20.4 1.0 OG1 B:THR241 4.2 15.8 1.0 CD1 C:LEU174 4.3 16.6 1.0 CB B:THR241 4.6 15.1 1.0 O C:HOH469 4.8 17.4 1.0 CD2 C:LEU174 4.8 15.4 1.0 CB C:SER94 4.8 11.8 1.0 CG2 B:THR237 5.0 18.1 1.0

Fluorine binding site 5 out of 18 in the Imine Reductase From Streptosporangium Roseum in Complex with Nadp+ and 2,2,2-Trifluoroacetophenone Hydrate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Imine Reductase From Streptosporangium Roseum in Complex with Nadp+ and 2,2,2-Trifluoroacetophenone Hydrate within 5.0Å range: probe atom residue distance (Å) B Occ B:F302 b:21.7 occ:1.00 F2 B:9RH302 0.0 21.7 1.0 C8 B:9RH302 1.4 25.0 1.0 F3 B:9RH302 2.2 21.7 1.0 F1 B:9RH302 2.2 27.2 1.0 C1 B:9RH302 2.3 21.9 1.0 O1 B:9RH302 2.4 21.1 1.0 O2 B:9RH302 2.7 18.1 1.0 O2D C:NAP301 3.0 13.4 1.0 OG1 B:THR241 3.0 15.8 1.0 O B:THR237 3.1 14.3 1.0 CG2 B:THR241 3.2 16.5 1.0 O C:HOH469 3.3 17.4 1.0 CG2 B:THR237 3.4 18.1 1.0 C B:THR237 3.6 13.9 1.0 C2 B:9RH302 3.7 19.7 1.0 CB B:THR241 3.7 15.1 1.0 C2D C:NAP301 4.0 15.4 1.0 N B:HIS238 4.0 13.6 1.0 CA B:HIS238 4.1 14.5 1.0 CB B:THR237 4.4 17.7 1.0 C3 B:9RH302 4.4 18.3 1.0 OG C:SER94 4.6 13.6 1.0 CA B:THR237 4.6 16.6 1.0 C7 B:9RH302 4.6 22.1 1.0 N1N C:NAP301 4.7 14.3 1.0 C2N C:NAP301 4.7 14.5 1.0 O B:HIS238 4.7 12.9 1.0 N B:THR241 4.8 14.8 1.0 C B:HIS238 4.8 13.9 1.0 CA B:THR241 4.9 15.0 1.0 C1D C:NAP301 4.9 14.6 1.0

Fluorine binding site 6 out of 18 in the Imine Reductase From Streptosporangium Roseum in Complex with Nadp+ and 2,2,2-Trifluoroacetophenone Hydrate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Imine Reductase From Streptosporangium Roseum in Complex with Nadp+ and 2,2,2-Trifluoroacetophenone Hydrate within 5.0Å range: probe atom residue distance (Å) B Occ B:F302 b:21.7 occ:1.00 F3 B:9RH302 0.0 21.7 1.0 C8 B:9RH302 1.3 25.0 1.0 F1 B:9RH302 2.2 27.2 1.0 F2 B:9RH302 2.2 21.7 1.0 C1 B:9RH302 2.4 21.9 1.0 O1 B:9RH302 2.6 21.1 1.0 C2 B:9RH302 2.9 19.7 1.0 C2N C:NAP301 3.0 14.5 1.0 C3N C:NAP301 3.1 15.5 1.0 CG2 B:THR237 3.4 18.1 1.0 N1N C:NAP301 3.4 14.3 1.0 C7 B:9RH302 3.5 22.1 1.0 O2D C:NAP301 3.5 13.4 1.0 C7N C:NAP301 3.5 17.1 1.0 O2 B:9RH302 3.5 18.1 1.0 C3 B:9RH302 3.6 18.3 1.0 C4N C:NAP301 3.6 15.9 1.0 C2D C:NAP301 3.8 15.4 1.0 C6N C:NAP301 3.9 14.9 1.0 C5N C:NAP301 4.0 16.3 1.0 CB B:ALA233 4.0 16.1 1.0 N7N C:NAP301 4.0 17.4 1.0 O7N C:NAP301 4.1 18.4 1.0 C1D C:NAP301 4.2 14.6 1.0 C6 B:9RH302 4.6 19.4 1.0 C4 B:9RH302 4.6 20.4 1.0 CB B:THR237 4.6 17.7 1.0 O C:HOH469 4.8 17.4 1.0 O B:THR237 4.8 14.3 1.0 C B:THR237 4.9 13.9 1.0

Fluorine binding site 7 out of 18 in the Imine Reductase From Streptosporangium Roseum in Complex with Nadp+ and 2,2,2-Trifluoroacetophenone Hydrate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Imine Reductase From Streptosporangium Roseum in Complex with Nadp+ and 2,2,2-Trifluoroacetophenone Hydrate within 5.0Å range: probe atom residue distance (Å) B Occ C:F302 b:21.6 occ:1.00 F1 C:9RH302 0.0 21.6 1.0 C8 C:9RH302 1.3 21.9 1.0 F2 C:9RH302 2.2 22.6 1.0 F3 C:9RH302 2.2 24.0 1.0 C1 C:9RH302 2.3 20.1 1.0 O1 C:9RH302 2.6 18.6 1.0 O2 C:9RH302 2.7 19.5 1.0 O2D B:NAP301 3.0 17.1 1.0 OG1 C:THR241 3.0 17.3 1.0 O C:THR237 3.0 14.2 1.0 CG2 C:THR241 3.2 19.9 1.0 CG2 C:THR237 3.3 15.9 1.0 O B:HOH477 3.3 16.5 1.0 C C:THR237 3.6 14.4 1.0 C2 C:9RH302 3.7 20.4 1.0 CB C:THR241 3.7 16.4 1.0 N C:HIS238 4.0 12.4 1.0 C2D B:NAP301 4.0 14.6 1.0 CA C:HIS238 4.0 13.8 1.0 C7 C:9RH302 4.4 19.1 1.0 CB C:THR237 4.4 15.6 1.0 OG B:SER94 4.4 18.0 1.0 CA C:THR237 4.5 15.5 1.0 C3 C:9RH302 4.7 20.3 1.0 N1N B:NAP301 4.7 13.5 1.0 N C:THR241 4.7 15.1 1.0 O C:HIS238 4.7 13.8 1.0 C2N B:NAP301 4.7 15.3 1.0 C C:HIS238 4.7 14.2 1.0 C1D B:NAP301 4.8 14.6 1.0 CA C:THR241 4.8 14.4 1.0

Fluorine binding site 8 out of 18 in the Imine Reductase From Streptosporangium Roseum in Complex with Nadp+ and 2,2,2-Trifluoroacetophenone Hydrate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Imine Reductase From Streptosporangium Roseum in Complex with Nadp+ and 2,2,2-Trifluoroacetophenone Hydrate within 5.0Å range: probe atom residue distance (Å) B Occ C:F302 b:22.6 occ:1.00 F2 C:9RH302 0.0 22.6 1.0 C8 C:9RH302 1.3 21.9 1.0 F1 C:9RH302 2.2 21.6 1.0 F3 C:9RH302 2.2 24.0 1.0 C1 C:9RH302 2.3 20.1 1.0 O2 C:9RH302 2.7 19.5 1.0 C7 C:9RH302 2.9 19.1 1.0 C2 C:9RH302 2.9 20.4 1.0 O2D B:NAP301 3.0 17.1 1.0 C6N B:NAP301 3.3 14.0 1.0 N1N B:NAP301 3.4 13.5 1.0 O1 C:9RH302 3.4 18.6 1.0 OG B:SER94 3.6 18.0 1.0 CG2 C:THR241 3.6 19.9 1.0 C5N B:NAP301 3.7 14.2 1.0 C2N B:NAP301 3.8 15.3 1.0 O B:HOH412 3.9 17.6 1.0 C2D B:NAP301 3.9 14.6 1.0 O B:HOH449 4.0 13.7 1.0 C1D B:NAP301 4.0 14.6 1.0 C4N B:NAP301 4.0 15.4 1.0 OG1 C:THR241 4.1 17.3 1.0 C6 C:9RH302 4.1 21.9 1.0 C3N B:NAP301 4.1 14.4 1.0 C3 C:9RH302 4.2 20.3 1.0 CD1 B:LEU174 4.2 16.0 1.0 CB C:THR241 4.4 16.4 1.0 CB B:SER94 4.7 16.2 1.0 O B:HOH477 4.8 16.5 1.0 CG2 C:THR237 4.8 15.9 1.0 CD2 B:LEU174 4.8 15.5 1.0

Fluorine binding site 9 out of 18 in the Imine Reductase From Streptosporangium Roseum in Complex with Nadp+ and 2,2,2-Trifluoroacetophenone Hydrate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Imine Reductase From Streptosporangium Roseum in Complex with Nadp+ and 2,2,2-Trifluoroacetophenone Hydrate within 5.0Å range: probe atom residue distance (Å) B Occ C:F302 b:24.0 occ:1.00 F3 C:9RH302 0.0 24.0 1.0 C8 C:9RH302 1.3 21.9 1.0 F1 C:9RH302 2.2 21.6 1.0 F2 C:9RH302 2.2 22.6 1.0 C1 C:9RH302 2.3 20.1 1.0 O1 C:9RH302 2.6 18.6 1.0 C2 C:9RH302 2.8 20.4 1.0 C2N B:NAP301 2.9 15.3 1.0 C3N B:NAP301 3.1 14.4 1.0 CG2 C:THR237 3.2 15.9 1.0 N1N B:NAP301 3.3 13.5 1.0 O2D B:NAP301 3.4 17.1 1.0 C3 C:9RH302 3.5 20.3 1.0 O2 C:9RH302 3.5 19.5 1.0 C7 C:9RH302 3.5 19.1 1.0 C4N B:NAP301 3.6 15.4 1.0 C7N B:NAP301 3.6 15.6 1.0 C2D B:NAP301 3.7 14.6 1.0 C6N B:NAP301 3.9 14.0 1.0 C5N B:NAP301 4.0 14.2 1.0 C1D B:NAP301 4.0 14.6 1.0 O7N B:NAP301 4.1 15.6 1.0 N7N B:NAP301 4.1 16.5 1.0 CB C:ALA233 4.2 18.3 1.0 CB C:THR237 4.5 15.6 1.0 C4 C:9RH302 4.6 21.0 1.0 C6 C:9RH302 4.6 21.9 1.0 O C:THR237 4.7 14.2 1.0 C C:THR237 4.8 14.4 1.0 O B:HOH477 4.8 16.5 1.0 N C:HIS238 5.0 12.4 1.0

Fluorine binding site 10 out of 18 in the Imine Reductase From Streptosporangium Roseum in Complex with Nadp+ and 2,2,2-Trifluoroacetophenone Hydrate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Imine Reductase From Streptosporangium Roseum in Complex with Nadp+ and 2,2,2-Trifluoroacetophenone Hydrate within 5.0Å range: probe atom residue distance (Å) B Occ D:F302 b:20.8 occ:1.00 F1 D:9RH302 0.0 20.8 1.0 C8 D:9RH302 1.4 26.3 1.0 F3 D:9RH302 2.2 25.8 1.0 F2 D:9RH302 2.2 24.6 1.0 C1 D:9RH302 2.3 22.8 1.0 O1 D:9RH302 2.5 21.8 1.0 O2 D:9RH302 2.8 20.4 1.0 O2D E:NAP301 2.9 14.1 1.0 O D:THR237 3.1 15.0 1.0 OG1 D:THR241 3.1 17.8 1.0 CG2 D:THR241 3.3 17.6 1.0 CG2 D:THR237 3.3 17.0 1.0 O E:HOH438 3.3 16.2 1.0 C D:THR237 3.6 14.0 1.0 C2 D:9RH302 3.7 19.9 1.0 CB D:THR241 3.8 17.2 1.0 C2D E:NAP301 4.0 14.9 1.0 N D:HIS238 4.0 14.9 1.0 CA D:HIS238 4.1 14.6 1.0 CB D:THR237 4.3 16.1 1.0 C7 D:9RH302 4.4 21.9 1.0 OG E:SER94 4.5 12.9 1.0 CA D:THR237 4.5 16.3 1.0 N1N E:NAP301 4.7 14.6 1.0 C3 D:9RH302 4.7 21.2 1.0 C2N E:NAP301 4.7 13.0 1.0 N D:THR241 4.7 15.3 1.0 O D:HIS238 4.8 14.2 1.0 C D:HIS238 4.8 15.2 1.0 C1D E:NAP301 4.8 14.4 1.0 CA D:THR241 4.9 15.4 1.0

M.Lenz, S.Fademrecht, M.Sharma, J.Pleiss, G.Grogan, B.M.Nestl. New Imine-Reducing Enzymes From Beta-Hydroxyacid Dehydrogenases By Single Amino Acid Substitutions. Protein Eng. Des. Sel. V. 31 109 2018.
ISSN: ESSN 1741-0134
PubMed: 29733377
DOI: 10.1093/PROTEIN/GZY006