Fluorine in PDB 7y8l: Structure of Scired-R2-V3 From Streptomyces Clavuligerus in Complex with 5-(2,5-Difluorophenyl)-3,4-Dihydro-2H-Pyrrole

The structure of Structure of Scired-R2-V3 From Streptomyces Clavuligerus in Complex with 5-(2,5-Difluorophenyl)-3,4-Dihydro-2H-Pyrrole, PDB code: 7y8l was solved by L.L.Zhang, W.D.Liu, M.Shi, J.W.Huang, Y.Yang, C.C.Chen, R.T.Guo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.42 / 2.41
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	129.66, 63.151, 134.637, 90, 103.58, 90
R / Rfree (%)	20.8 / 26.5

The binding sites of Fluorine atom in the Structure of Scired-R2-V3 From Streptomyces Clavuligerus in Complex with 5-(2,5-Difluorophenyl)-3,4-Dihydro-2H-Pyrrole (pdb code 7y8l). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Structure of Scired-R2-V3 From Streptomyces Clavuligerus in Complex with 5-(2,5-Difluorophenyl)-3,4-Dihydro-2H-Pyrrole, PDB code: 7y8l:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in the Structure of Scired-R2-V3 From Streptomyces Clavuligerus in Complex with 5-(2,5-Difluorophenyl)-3,4-Dihydro-2H-Pyrrole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Scired-R2-V3 From Streptomyces Clavuligerus in Complex with 5-(2,5-Difluorophenyl)-3,4-Dihydro-2H-Pyrrole within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:45.4 occ:1.00 FAA A:4IS302 0.0 45.4 1.0 CAI A:4IS302 1.3 47.9 1.0 CAH A:4IS302 2.3 47.2 1.0 CAL A:4IS302 2.3 44.4 1.0 NAC A:4IS302 2.4 58.7 1.0 CAF A:4IS302 2.7 46.9 1.0 OH A:TYR170 2.9 38.5 1.0 CE A:MET174 3.3 42.1 1.0 C4N A:NDP301 3.3 32.3 1.0 C5N A:NDP301 3.5 29.5 1.0 CAJ A:4IS302 3.6 44.6 1.0 CAM A:4IS302 3.6 42.6 1.0 C6N A:NDP301 3.7 33.0 1.0 C3N A:NDP301 3.7 41.4 1.0 CAG A:4IS302 3.8 57.0 1.0 SD A:MET174 3.9 75.1 1.0 C2N A:NDP301 4.0 34.4 1.0 CZ A:TYR170 4.0 35.5 1.0 CAD A:4IS302 4.1 45.8 1.0 CAK A:4IS302 4.1 48.5 1.0 N1N A:NDP301 4.1 32.5 1.0 C7N A:NDP301 4.4 40.7 1.0 CE1 A:TYR170 4.5 29.3 1.0 N7N A:NDP301 4.5 28.4 1.0 CAE A:4IS302 4.6 54.0 1.0 CG A:MET174 4.8 37.6 1.0

Fluorine binding site 2 out of 8 in the Structure of Scired-R2-V3 From Streptomyces Clavuligerus in Complex with 5-(2,5-Difluorophenyl)-3,4-Dihydro-2H-Pyrrole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Scired-R2-V3 From Streptomyces Clavuligerus in Complex with 5-(2,5-Difluorophenyl)-3,4-Dihydro-2H-Pyrrole within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:47.0 occ:1.00 FAB A:4IS302 0.0 47.0 1.0 CAK A:4IS302 1.3 48.5 1.0 CAM A:4IS302 2.3 42.6 1.0 CAJ A:4IS302 2.3 44.6 1.0 OH B:TYR219 3.3 27.0 1.0 CB B:ASP233 3.4 30.9 1.0 CAL A:4IS302 3.6 44.4 1.0 CAH A:4IS302 3.6 47.2 1.0 CH2 A:TRP177 3.8 31.5 1.0 CG B:ASP233 3.8 31.0 1.0 CE1 B:PHE279 3.9 39.3 1.0 CAI A:4IS302 4.0 47.9 1.0 N7N A:NDP301 4.1 28.4 1.0 OD2 B:ASP233 4.2 38.2 1.0 CD1 B:PHE279 4.2 33.3 1.0 CZ B:TYR219 4.4 32.7 1.0 OD1 B:ASP233 4.4 37.5 1.0 CZ3 A:TRP177 4.4 31.6 1.0 CZ2 A:TRP177 4.6 35.6 1.0 CE2 B:TYR219 4.7 27.2 1.0 CH2 A:TRP178 4.7 31.8 1.0 CAF A:4IS302 4.7 46.9 1.0 C7N A:NDP301 4.7 40.7 1.0 CA B:ASP233 4.8 34.9 1.0 O B:ALA232 4.9 58.9 1.0 O7N A:NDP301 4.9 48.1 1.0

Fluorine binding site 3 out of 8 in the Structure of Scired-R2-V3 From Streptomyces Clavuligerus in Complex with 5-(2,5-Difluorophenyl)-3,4-Dihydro-2H-Pyrrole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Scired-R2-V3 From Streptomyces Clavuligerus in Complex with 5-(2,5-Difluorophenyl)-3,4-Dihydro-2H-Pyrrole within 5.0Å range: probe atom residue distance (Å) B Occ B:F302 b:52.8 occ:1.00 FAA B:4IS302 0.0 52.8 1.0 CAI B:4IS302 1.3 43.3 1.0 CAL B:4IS302 2.3 39.2 1.0 CAH B:4IS302 2.3 40.6 1.0 CAD B:4IS302 2.5 40.1 1.0 CAF B:4IS302 2.7 43.9 1.0 OH B:TYR170 3.3 38.9 1.0 CE B:MET174 3.4 37.2 1.0 C4N B:NDP301 3.5 38.4 1.0 CAM B:4IS302 3.5 38.8 1.0 CAJ B:4IS302 3.6 41.0 1.0 C3N B:NDP301 3.6 34.5 1.0 C6N B:NDP301 3.6 29.9 1.0 C2N B:NDP301 3.7 42.2 1.0 C5N B:NDP301 3.7 35.0 1.0 N1N B:NDP301 3.9 40.8 1.0 NAC B:4IS302 4.0 38.1 1.0 CAE B:4IS302 4.0 49.0 1.0 CAK B:4IS302 4.0 46.8 1.0 SD B:MET174 4.1 38.9 1.0 C7N B:NDP301 4.4 34.4 1.0 CZ B:TYR170 4.4 35.1 1.0 O7N B:NDP301 4.7 43.4 1.0 CAG B:4IS302 4.7 40.1 1.0 O2D B:NDP301 4.8 59.3 1.0 CE1 B:TYR170 4.8 28.9 1.0 CG B:MET174 4.9 43.7 1.0 C1D B:NDP301 5.0 42.6 1.0

Fluorine binding site 4 out of 8 in the Structure of Scired-R2-V3 From Streptomyces Clavuligerus in Complex with 5-(2,5-Difluorophenyl)-3,4-Dihydro-2H-Pyrrole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Scired-R2-V3 From Streptomyces Clavuligerus in Complex with 5-(2,5-Difluorophenyl)-3,4-Dihydro-2H-Pyrrole within 5.0Å range: probe atom residue distance (Å) B Occ B:F302 b:57.9 occ:1.00 FAB B:4IS302 0.0 57.9 1.0 CAK B:4IS302 1.3 46.8 1.0 CAM B:4IS302 2.3 38.8 1.0 CAJ B:4IS302 2.3 41.0 1.0 CZ A:PHE215 3.2 34.0 1.0 O B:THR121 3.3 34.6 1.0 CAL B:4IS302 3.5 39.2 1.0 CAH B:4IS302 3.6 40.6 1.0 C B:CYS122 3.7 31.1 1.0 CD B:PRO123 3.7 31.3 1.0 N B:PRO123 3.7 33.3 1.0 CE2 A:PHE215 3.7 31.2 1.0 CA B:CYS122 3.8 36.1 1.0 C B:THR121 3.8 29.2 1.0 NE1 B:TRP177 3.9 37.8 1.0 N B:CYS122 4.0 33.8 1.0 CAI B:4IS302 4.0 43.3 1.0 CE1 A:PHE215 4.1 36.5 1.0 O B:CYS122 4.2 31.0 1.0 CE2 B:TRP177 4.3 34.1 1.0 CZ2 B:TRP177 4.4 32.1 1.0 CA B:PRO123 4.5 29.8 1.0 CD1 B:TRP177 4.6 37.0 1.0 CAF B:4IS302 4.6 43.9 1.0 CB B:PRO123 4.7 32.9 1.0 CG B:PRO123 4.8 32.2 1.0 CA B:THR121 4.8 34.2 1.0 NAC B:4IS302 4.9 38.1 1.0 CD2 A:PHE215 5.0 28.5 1.0

Fluorine binding site 5 out of 8 in the Structure of Scired-R2-V3 From Streptomyces Clavuligerus in Complex with 5-(2,5-Difluorophenyl)-3,4-Dihydro-2H-Pyrrole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of Scired-R2-V3 From Streptomyces Clavuligerus in Complex with 5-(2,5-Difluorophenyl)-3,4-Dihydro-2H-Pyrrole within 5.0Å range: probe atom residue distance (Å) B Occ C:F302 b:59.4 occ:1.00 FAA C:4IS302 0.0 59.4 1.0 CAI C:4IS302 1.3 55.7 1.0 CAL C:4IS302 2.3 55.2 1.0 CAH C:4IS302 2.3 59.3 1.0 CAD C:4IS302 2.5 67.0 1.0 CAF C:4IS302 2.7 58.2 1.0 C4N C:NAP301 3.2 49.3 1.0 OH C:TYR170 3.3 50.6 1.0 C3N C:NAP301 3.3 45.4 1.0 CE C:MET174 3.3 40.1 1.0 C5N C:NAP301 3.4 46.2 1.0 C2N C:NAP301 3.5 38.1 1.0 C6N C:NAP301 3.5 41.7 1.0 CAM C:4IS302 3.5 53.8 1.0 CAJ C:4IS302 3.6 53.5 1.0 N1N C:NAP301 3.8 45.7 1.0 CAE C:4IS302 4.0 64.3 1.0 NAC C:4IS302 4.0 60.8 1.0 CAK C:4IS302 4.0 42.9 1.0 C7N C:NAP301 4.1 44.6 1.0 SD C:MET174 4.1 44.3 1.0 O7N C:NAP301 4.2 50.9 1.0 CZ C:TYR170 4.3 45.4 1.0 CAG C:4IS302 4.7 61.5 1.0 CE2 C:TYR170 4.7 36.6 1.0 C1D C:NAP301 5.0 42.6 1.0 O2D C:NAP301 5.0 46.8 1.0

Fluorine binding site 6 out of 8 in the Structure of Scired-R2-V3 From Streptomyces Clavuligerus in Complex with 5-(2,5-Difluorophenyl)-3,4-Dihydro-2H-Pyrrole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of Scired-R2-V3 From Streptomyces Clavuligerus in Complex with 5-(2,5-Difluorophenyl)-3,4-Dihydro-2H-Pyrrole within 5.0Å range: probe atom residue distance (Å) B Occ C:F302 b:65.1 occ:1.00 FAB C:4IS302 0.0 65.1 1.0 CAK C:4IS302 1.2 42.9 1.0 CAM C:4IS302 2.2 53.8 1.0 CAJ C:4IS302 2.2 53.5 1.0 CZ D:PHE215 3.2 41.8 1.0 CE2 D:PHE215 3.4 49.3 1.0 CAL C:4IS302 3.5 55.2 1.0 CAH C:4IS302 3.5 59.3 1.0 O C:THR121 3.6 45.9 1.0 NE1 C:TRP177 3.7 31.1 1.0 O D:HOH410 3.8 30.0 1.0 CAI C:4IS302 4.0 55.7 1.0 CE1 D:PHE215 4.1 36.9 1.0 C C:THR121 4.2 36.5 1.0 CD1 C:TRP177 4.2 39.0 1.0 C C:CYS122 4.2 43.8 1.0 CA C:CYS122 4.3 34.2 1.0 N C:PRO123 4.3 39.9 1.0 CD C:PRO123 4.3 32.4 1.0 CE2 C:TRP177 4.4 45.9 1.0 CD2 D:PHE215 4.4 44.3 1.0 N C:CYS122 4.4 36.0 1.0 CAF C:4IS302 4.6 58.2 1.0 O C:CYS122 4.7 31.5 1.0 CZ2 C:TRP177 4.9 50.7 1.0 NAC C:4IS302 4.9 60.8 1.0 CD1 D:PHE215 5.0 48.0 1.0 CG C:TRP177 5.0 32.7 1.0

Fluorine binding site 7 out of 8 in the Structure of Scired-R2-V3 From Streptomyces Clavuligerus in Complex with 5-(2,5-Difluorophenyl)-3,4-Dihydro-2H-Pyrrole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure of Scired-R2-V3 From Streptomyces Clavuligerus in Complex with 5-(2,5-Difluorophenyl)-3,4-Dihydro-2H-Pyrrole within 5.0Å range: probe atom residue distance (Å) B Occ C:F303 b:62.8 occ:1.00 FAA C:4IS303 0.0 62.8 1.0 CAI C:4IS303 1.3 56.9 1.0 CAH C:4IS303 2.3 52.5 1.0 CAL C:4IS303 2.4 42.0 1.0 CAD C:4IS303 2.4 54.3 1.0 CAF C:4IS303 2.7 45.2 1.0 OH D:TYR170 3.1 39.1 1.0 C4N D:NDP301 3.2 35.6 1.0 C5N D:NDP301 3.4 36.1 1.0 CE D:MET174 3.6 38.4 1.0 CAJ C:4IS303 3.6 44.3 1.0 CAM C:4IS303 3.6 48.4 1.0 CAE C:4IS303 3.9 59.3 1.0 C3N D:NDP301 3.9 37.8 1.0 SD D:MET174 3.9 43.8 1.0 NAC C:4IS303 4.0 57.7 1.0 C6N D:NDP301 4.0 42.4 1.0 CAK C:4IS303 4.1 55.2 1.0 C2N D:NDP301 4.1 34.8 1.0 CZ D:TYR170 4.1 43.3 1.0 N1N D:NDP301 4.2 37.5 1.0 CAG C:4IS303 4.5 51.0 1.0 CE1 D:TYR170 4.7 35.2 1.0 CG D:MET174 4.8 41.0 1.0 C7N D:NDP301 4.9 40.2 1.0

Fluorine binding site 8 out of 8 in the Structure of Scired-R2-V3 From Streptomyces Clavuligerus in Complex with 5-(2,5-Difluorophenyl)-3,4-Dihydro-2H-Pyrrole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure of Scired-R2-V3 From Streptomyces Clavuligerus in Complex with 5-(2,5-Difluorophenyl)-3,4-Dihydro-2H-Pyrrole within 5.0Å range: probe atom residue distance (Å) B Occ C:F303 b:56.0 occ:1.00 FAB C:4IS303 0.0 56.0 1.0 CAK C:4IS303 1.3 55.2 1.0 CAM C:4IS303 2.3 48.4 1.0 CAJ C:4IS303 2.3 44.3 1.0 OH C:TYR219 3.2 35.5 1.0 CB C:ASP233 3.4 40.5 1.0 CAL C:4IS303 3.5 42.0 1.0 CAH C:4IS303 3.5 52.5 1.0 CG C:ASP233 3.6 41.6 1.0 O D:HOH409 3.7 30.0 1.0 CE2 C:PHE279 3.7 37.5 1.0 CH2 D:TRP177 3.8 42.2 1.0 CD2 C:PHE279 3.9 31.8 1.0 OD1 C:ASP233 4.0 37.1 1.0 CAI C:4IS303 4.0 56.9 1.0 OD2 C:ASP233 4.1 34.5 1.0 CZ C:TYR219 4.3 41.4 1.0 CZ3 D:TRP177 4.4 29.7 1.0 CZ2 D:TRP177 4.6 38.7 1.0 CAF C:4IS303 4.7 45.2 1.0 CH2 D:TRP178 4.7 35.6 1.0 CE2 C:TYR219 4.7 36.6 1.0 CZ C:PHE279 4.9 37.0 1.0 O C:ALA232 4.9 35.4 1.0 CA C:ASP233 4.9 41.8 1.0 N7N D:NDP301 4.9 36.1 1.0

Q.Chen, B.B.Li, L.Zhang, X.R.Chen, X.X.Zhu, F.F.Chen, M.Shi, C.C.Chen, Y.Yang, R.T.Guo, W.Liu, J.H.Xu, G.W.Zheng. Engineered Imine Reductase For Larotrectinib Intermediate Manufacture Acs Catalysis V. 12 14795 2022.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.2C03783