Fluorine in PDB 5zhp: M3 Muscarinic Acetylcholine Receptor in Complex with A Selective Antagonist

All present enzymatic activity of M3 Muscarinic Acetylcholine Receptor in Complex with A Selective Antagonist:
3.2.1.17;

The structure of M3 Muscarinic Acetylcholine Receptor in Complex with A Selective Antagonist, PDB code: 5zhp was solved by H.Liu, J.Hofmann, I.Fish, B.Schaake, K.Eitel, A.Bartuschat, J.Kaindl, H.Rampp, A.Banerjee, H.Hubner, M.J.Clark, S.G.Vincent, J.Fisher, M.Heinrich, K.Hirata, X.Liu, R.K.Sunahara, B.K.Shoichet, B.K.Kobilka, P.Gmeiner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.98 / 3.10
Space group	P 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	122.110, 53.050, 124.720, 90.00, 98.70, 90.00
R / Rfree (%)	22.9 / 26.7

The binding sites of Fluorine atom in the M3 Muscarinic Acetylcholine Receptor in Complex with A Selective Antagonist (pdb code 5zhp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the M3 Muscarinic Acetylcholine Receptor in Complex with A Selective Antagonist, PDB code: 5zhp:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the M3 Muscarinic Acetylcholine Receptor in Complex with A Selective Antagonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of M3 Muscarinic Acetylcholine Receptor in Complex with A Selective Antagonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F1203 b:80.7 occ:1.00 F08 A:9EC1203 0.0 80.7 1.0 C07 A:9EC1203 1.4 76.0 1.0 C09 A:9EC1203 2.4 70.6 1.0 C06 A:9EC1203 2.4 80.0 1.0 CG2 A:THR234 3.2 70.7 1.0 CB A:THR234 3.4 68.1 1.0 CD1 A:LEU225 3.6 91.0 1.0 CH2 A:TRP199 3.6 90.0 1.0 C05 A:9EC1203 3.7 75.7 1.0 C10 A:9EC1203 3.7 70.8 1.0 CD2 A:LEU225 3.7 91.3 1.0 C04 A:9EC1203 4.2 71.8 1.0 CG A:LEU225 4.2 94.5 1.0 OG1 A:THR234 4.2 73.0 1.0 CG2 A:THR231 4.3 76.5 1.0 O A:THR231 4.4 73.1 1.0 CZ2 A:TRP199 4.4 83.7 1.0 CZ3 A:TRP199 4.5 87.1 1.0 N A:ALA235 4.5 64.9 1.0 C A:THR234 4.6 67.2 1.0 CA A:THR234 4.6 66.0 1.0 CA A:THR231 4.7 74.9 1.0 CE2 A:TYR148 4.7 79.7 1.0 OG1 A:THR231 4.7 80.7 1.0 CB A:THR231 4.8 75.6 1.0 C11 A:9EC1203 4.9 77.0 1.0

Fluorine binding site 2 out of 2 in the M3 Muscarinic Acetylcholine Receptor in Complex with A Selective Antagonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of M3 Muscarinic Acetylcholine Receptor in Complex with A Selective Antagonist within 5.0Å range: probe atom residue distance (Å) B Occ B:F2001 b:67.8 occ:1.00 F08 B:9EC2001 0.0 67.8 1.0 C07 B:9EC2001 1.4 66.2 1.0 C09 B:9EC2001 2.4 70.8 1.0 C06 B:9EC2001 2.4 65.2 1.0 CG2 B:THR234 3.2 62.0 1.0 CD1 B:LEU225 3.3 68.0 1.0 CB B:THR234 3.4 59.1 1.0 C10 B:9EC2001 3.7 68.8 1.0 C05 B:9EC2001 3.7 69.1 1.0 CD2 B:LEU225 3.9 68.5 1.0 CH2 B:TRP199 3.9 76.0 1.0 O B:THR231 4.0 67.7 1.0 CG2 B:THR231 4.0 64.0 1.0 C04 B:9EC2001 4.2 67.1 1.0 CG B:LEU225 4.2 66.2 1.0 OG1 B:THR234 4.3 58.7 1.0 N B:ALA235 4.3 58.0 1.0 CA B:THR231 4.4 60.2 1.0 C B:THR234 4.5 59.1 1.0 CA B:THR234 4.5 60.4 1.0 CZ3 B:TRP199 4.6 72.0 1.0 C B:THR231 4.7 64.3 1.0 CB B:THR231 4.7 61.7 1.0 CZ2 B:TRP199 4.8 72.8 1.0 CE2 B:TYR148 4.8 69.8 1.0 C11 B:9EC2001 4.9 64.4 1.0 OG1 B:THR231 4.9 73.2 1.0 CA B:ALA235 5.0 60.1 1.0

H.Liu, J.Hofmann, I.Fish, B.Schaake, K.Eitel, A.Bartuschat, J.Kaindl, H.Rampp, A.Banerjee, H.Hubner, M.J.Clark, S.G.Vincent, J.T.Fisher, M.R.Heinrich, K.Hirata, X.Liu, R.K.Sunahara, B.K.Shoichet, B.K.Kobilka, P.Gmeiner. Structure-Guided Development of Selective M3 Muscarinic Acetylcholine Receptor Antagonists Proc. Natl. Acad. Sci. V. 115 12046 2018U.S.A..
ISSN: ESSN 1091-6490
PubMed: 30404914
DOI: 10.1073/PNAS.1813988115