Fluorine in PDB 7d9p: Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12

All present enzymatic activity of Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12:
3.1.1.7;

The structure of Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12, PDB code: 7d9p was solved by Q.F.Liu, W.C.Yin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.96 / 2.85
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	104.944, 104.944, 323.616, 90, 90, 120
R / Rfree (%)	18 / 21.9

The binding sites of Fluorine atom in the Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12 (pdb code 7d9p). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12, PDB code: 7d9p:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:56.3 occ:1.00 F16 A:H0R601 0.0 56.3 1.0 C15 A:H0R601 1.4 40.1 1.0 C14 A:H0R601 2.1 35.6 1.0 C13 A:H0R601 2.4 34.4 1.0 C17 A:H0R601 2.4 40.1 1.0 C29 A:H0R601 2.5 40.1 1.0 C11 A:H0R601 3.2 35.1 1.0 O12 A:H0R601 3.3 37.5 1.0 CE2 A:PHE338 3.4 45.5 1.0 C18 A:H0R601 3.5 46.4 1.0 C30 A:H0R601 3.7 36.5 1.0 C28 A:H0R601 3.7 39.7 1.0 N19 A:H0R601 3.8 59.6 1.0 CE1 A:PHE297 3.8 41.6 1.0 CD2 A:PHE338 3.8 38.9 1.0 OH A:TYR124 4.0 38.5 1.0 CZ A:PHE297 4.1 36.1 1.0 CZ A:PHE338 4.4 42.2 1.0 CE2 A:TYR124 4.5 31.9 1.0 C6 A:H0R601 4.6 31.9 1.0 CZ A:TYR124 4.7 36.5 1.0 C5 A:H0R601 4.8 34.2 1.0 C20 A:H0R601 5.0 55.3 1.0 CD1 A:PHE297 5.0 32.6 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:62.5 occ:1.00 F27 A:H0R601 0.0 62.5 1.0 C26 A:H0R601 1.3 62.3 1.0 C25 A:H0R601 2.4 48.6 1.0 C21 A:H0R601 2.4 56.9 1.0 C20 A:H0R601 3.0 55.3 1.0 O A:HIS447 3.1 49.2 1.0 CD2 A:HIS447 3.5 41.1 1.0 C24 A:H0R601 3.7 46.6 1.0 N19 A:H0R601 3.7 59.6 1.0 C22 A:H0R601 3.7 48.8 1.0 CE2 A:TYR337 3.7 50.5 1.0 C A:HIS447 3.7 38.0 1.0 C18 A:H0R601 3.8 46.4 1.0 CA A:GLY448 4.0 41.0 1.0 CD2 A:TYR337 4.1 43.7 1.0 C23 A:H0R601 4.1 50.5 1.0 N A:GLY448 4.2 47.4 1.0 CG A:HIS447 4.2 42.8 1.0 CZ2 A:TRP86 4.2 40.0 1.0 CB A:HIS447 4.3 38.7 1.0 CE2 A:TRP86 4.4 49.8 1.0 CZ A:TYR337 4.4 56.5 1.0 NE2 A:HIS447 4.5 44.4 1.0 CH2 A:TRP86 4.6 39.4 1.0 CA A:HIS447 4.7 38.5 1.0 NE1 A:TRP86 4.7 44.8 1.0 OH A:TYR337 4.8 50.2 1.0 CD2 A:TRP86 4.9 47.9 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:59.9 occ:1.00 F16 B:H0R601 0.0 59.9 1.0 C15 B:H0R601 1.4 46.4 1.0 C14 B:H0R601 2.0 39.2 1.0 C29 B:H0R601 2.5 53.6 1.0 C17 B:H0R601 2.5 50.4 1.0 C13 B:H0R601 2.5 40.9 1.0 CE2 B:PHE338 2.8 36.0 1.0 CD2 B:PHE338 3.0 35.8 1.0 O12 B:H0R601 3.0 38.2 1.0 C11 B:H0R601 3.0 45.6 1.0 C28 B:H0R601 3.6 71.3 1.0 C18 B:H0R601 3.8 49.6 1.0 C30 B:H0R601 3.9 49.7 1.0 CZ B:PHE338 3.9 40.6 1.0 N19 B:H0R601 4.1 68.7 1.0 CG B:PHE338 4.2 37.0 1.0 CE1 B:PHE297 4.3 38.8 1.0 C6 B:H0R601 4.6 40.7 1.0 CZ B:PHE297 4.6 39.2 1.0 CE1 B:PHE338 4.9 39.4 1.0 C5 B:H0R601 4.9 41.6 1.0 OH B:TYR124 5.0 46.0 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:58.2 occ:1.00 F27 B:H0R601 0.0 58.2 1.0 C26 B:H0R601 1.3 51.3 1.0 C25 B:H0R601 2.4 38.4 1.0 C21 B:H0R601 2.4 56.9 1.0 C20 B:H0R601 3.0 60.3 1.0 O B:HIS447 3.3 45.8 1.0 N19 B:H0R601 3.3 68.7 1.0 CE2 B:TYR337 3.3 46.8 1.0 C24 B:H0R601 3.6 46.9 1.0 C22 B:H0R601 3.6 43.5 1.0 CD2 B:HIS447 3.6 42.9 1.0 CD2 B:TYR337 3.7 43.3 1.0 C B:HIS447 3.9 42.8 1.0 C18 B:H0R601 4.1 49.6 1.0 CA B:GLY448 4.1 46.3 1.0 C23 B:H0R601 4.1 40.8 1.0 CZ2 B:TRP86 4.1 34.1 1.0 CE2 B:TRP86 4.2 42.2 1.0 CG B:HIS447 4.3 43.0 1.0 CZ B:TYR337 4.3 53.4 1.0 N B:GLY448 4.4 41.4 1.0 C28 B:H0R601 4.4 71.3 1.0 CB B:HIS447 4.4 48.2 1.0 CH2 B:TRP86 4.5 37.7 1.0 NE1 B:TRP86 4.6 38.2 1.0 OH B:TYR337 4.6 47.3 1.0 NE2 B:HIS447 4.7 52.5 1.0 C17 B:H0R601 4.7 50.4 1.0 CD2 B:TRP86 4.7 44.0 1.0 CA B:HIS447 4.8 42.8 1.0 CZ3 B:TRP86 4.9 41.6 1.0 CG B:TYR337 5.0 40.8 1.0

Y.Zhou, Y.Fu, W.Yin, J.Li, W.Wang, F.Bai, S.Xu, Q.Gong, T.Peng, Y.Hong, D.Zhang, D.Zhang, Q.Liu, Y.Xu, H.E.Xu, H.Zhang, H.Jiang, H.Liu. Kinetics-Driven Drug Design Strategy For Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate. J.Med.Chem. V. 64 1844 2021.
ISSN: ISSN 0022-2623
PubMed: 33570950
DOI: 10.1021/ACS.JMEDCHEM.0C01863