Fluorine in PDB 8tcy: Structure of PYCR1 Complexed with 7-Fluoro-2-Oxo-1,2,3,4- Tetrahydroquinoline-6-Carboxylic Acid

All present enzymatic activity of Structure of PYCR1 Complexed with 7-Fluoro-2-Oxo-1,2,3,4- Tetrahydroquinoline-6-Carboxylic Acid:
1.5.1.2;

The structure of Structure of PYCR1 Complexed with 7-Fluoro-2-Oxo-1,2,3,4- Tetrahydroquinoline-6-Carboxylic Acid, PDB code: 8tcy was solved by J.J.Tanner, K.R.Meeks, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	89.80 / 1.95
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	109.76, 179.602, 88.24, 90, 106.9, 90
R / Rfree (%)	18.7 / 21.6

The binding sites of Fluorine atom in the Structure of PYCR1 Complexed with 7-Fluoro-2-Oxo-1,2,3,4- Tetrahydroquinoline-6-Carboxylic Acid (pdb code 8tcy). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of PYCR1 Complexed with 7-Fluoro-2-Oxo-1,2,3,4- Tetrahydroquinoline-6-Carboxylic Acid, PDB code: 8tcy:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of PYCR1 Complexed with 7-Fluoro-2-Oxo-1,2,3,4- Tetrahydroquinoline-6-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of PYCR1 Complexed with 7-Fluoro-2-Oxo-1,2,3,4- Tetrahydroquinoline-6-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:50.2 occ:0.84 F15 A:ZRE401 0.0 50.2 0.8 C14 A:ZRE401 1.4 45.4 0.8 C13 A:ZRE401 2.3 44.4 0.8 C04 A:ZRE401 2.4 49.4 0.8 OG1 B:THR238 2.4 30.9 1.0 O03 A:ZRE401 2.8 36.9 0.8 C02 A:ZRE401 2.9 43.5 0.8 OG A:SER176 3.4 32.5 1.0 O A:GLY175 3.5 32.5 1.0 C A:GLY175 3.6 33.8 1.0 C07 A:ZRE401 3.6 47.3 0.8 C05 A:ZRE401 3.7 48.4 0.8 N A:SER176 3.7 36.3 1.0 CB B:THR238 3.8 35.2 1.0 CA A:SER176 3.9 33.8 1.0 O01 A:ZRE401 4.1 47.9 0.8 C06 A:ZRE401 4.1 49.0 0.8 CB A:SER176 4.2 30.9 1.0 CA A:GLY175 4.3 35.3 1.0 N B:THR238 4.3 32.7 1.0 CA B:THR238 4.5 34.1 1.0 CG2 A:THR171 4.6 37.4 1.0 O B:VAL231 4.6 49.4 1.0 CG1 B:VAL231 4.7 48.2 1.0 O A:THR171 4.7 32.7 1.0 CG2 B:THR238 4.8 36.4 1.0 N08 A:ZRE401 4.8 48.8 0.8 CB B:ALA237 4.9 35.8 1.0 O A:HOH551 5.0 44.0 1.0

Fluorine binding site 2 out of 2 in the Structure of PYCR1 Complexed with 7-Fluoro-2-Oxo-1,2,3,4- Tetrahydroquinoline-6-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of PYCR1 Complexed with 7-Fluoro-2-Oxo-1,2,3,4- Tetrahydroquinoline-6-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ D:F401 b:44.4 occ:0.66 F15 D:ZRE401 0.0 44.4 0.7 C14 D:ZRE401 1.4 43.0 0.7 O3 C:SO4401 1.6 42.0 0.3 C04 D:ZRE401 2.4 44.2 0.7 C13 D:ZRE401 2.4 42.7 0.7 OG1 C:THR238 2.4 33.9 1.0 C02 D:ZRE401 2.7 43.2 0.7 O03 D:ZRE401 3.0 43.6 0.7 S C:SO4401 3.0 43.4 0.3 O D:GLY175 3.0 34.1 1.0 C D:GLY175 3.4 35.9 1.0 O01 D:ZRE401 3.5 43.1 0.7 O4 C:SO4401 3.6 42.5 0.3 C05 D:ZRE401 3.6 44.6 0.7 C07 D:ZRE401 3.6 46.3 0.7 N D:SER176 3.7 37.3 1.0 O1 C:SO4401 3.7 42.3 0.3 CB C:THR238 3.8 35.6 1.0 O2 C:SO4401 3.9 41.4 0.3 CA D:SER176 3.9 35.4 1.0 OG D:SER176 4.0 34.3 1.0 C06 D:ZRE401 4.1 45.3 0.7 CA D:GLY175 4.2 36.6 1.0 CG2 C:VAL231 4.3 47.9 1.0 O C:VAL231 4.4 48.7 1.0 CB D:SER176 4.5 32.8 1.0 CG2 C:THR238 4.6 34.5 1.0 N C:THR238 4.7 34.3 1.0 O D:HOH532 4.7 46.4 1.0 CA C:THR238 4.7 35.5 1.0 N08 D:ZRE401 4.9 47.5 0.7 CG2 D:THR171 5.0 35.3 1.0

K.R.Meeks, J.Ji, M.V.Protopopov, O.O.Tarkhanova, Y.S.Moroz, J.J.Tanner. Novel Fragment Inhibitors of PYCR1 From Docking-Guided X-Ray Crystallography. J.Chem.Inf.Model. 2024.
ISSN: ESSN 1549-960X
PubMed: 38411104
DOI: 10.1021/ACS.JCIM.3C01879