Fluorine in PDB 7um4: Crystal Structure of Inactive 5-HT5AR in Complex with AS2674723

The structure of Crystal Structure of Inactive 5-HT5AR in Complex with AS2674723, PDB code: 7um4 was solved by S.Zhang, B.L.Roth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.73 / 2.80
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	135.289, 42.46, 94.787, 90, 90, 90
R / Rfree (%)	22.9 / 27.1

The binding sites of Fluorine atom in the Crystal Structure of Inactive 5-HT5AR in Complex with AS2674723 (pdb code 7um4). 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 Inactive 5-HT5AR in Complex with AS2674723, PDB code: 7um4:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Inactive 5-HT5AR in Complex with AS2674723


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 Inactive 5-HT5AR in Complex with AS2674723 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1607 b:60.5 occ:1.00 F12 A:NN61607 0.0 60.5 1.0 C11 A:NN61607 1.4 58.9 1.0 C13 A:NN61607 2.4 52.6 1.0 C10 A:NN61607 2.4 61.9 1.0 C09 A:NN61607 2.8 55.9 1.0 CB A:CYS125 3.2 55.9 1.0 OG1 A:THR126 3.5 51.5 1.0 O A:VAL122 3.6 52.8 1.0 N A:THR126 3.6 52.3 1.0 C25 A:NN61607 3.6 59.5 1.0 C14 A:NN61607 3.7 58.8 1.0 C A:CYS125 3.9 55.1 1.0 CA A:VAL122 4.0 57.7 1.0 CA A:CYS125 4.1 53.0 1.0 C15 A:NN61607 4.2 61.3 1.0 CB A:ALA208 4.2 53.0 1.0 C A:VAL122 4.2 58.5 1.0 C08 A:NN61607 4.2 59.1 1.0 O A:ASP121 4.2 60.5 1.0 CA A:THR126 4.3 55.3 1.0 CZ A:PHE302 4.5 63.8 1.0 CB A:THR126 4.5 52.4 1.0 SG A:CYS125 4.5 53.8 1.0 N A:CYS125 4.6 54.8 1.0 O A:CYS125 4.7 59.9 1.0 CG1 A:VAL122 4.7 56.4 1.0 CB A:VAL122 4.8 56.5 1.0 N A:VAL122 4.9 54.9 1.0 C A:ASP121 4.9 59.8 1.0 C26 A:NN61607 4.9 60.0 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Inactive 5-HT5AR in Complex with AS2674723


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 Inactive 5-HT5AR in Complex with AS2674723 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1607 b:65.0 occ:1.00 F18 A:NN61607 0.0 65.0 1.0 C17 A:NN61607 1.4 64.0 1.0 C19 A:NN61607 2.3 63.0 1.0 C16 A:NN61607 2.4 65.6 1.0 C15 A:NN61607 2.9 61.3 1.0 C26 A:NN61607 3.2 60.0 1.0 CE2 A:PHE301 3.3 61.5 1.0 C25 A:NN61607 3.3 59.5 1.0 OE1 A:GLU305 3.4 83.3 1.0 CD A:GLU305 3.5 80.0 1.0 C20 A:NN61607 3.6 66.0 1.0 C23 A:NN61607 3.7 68.0 1.0 CZ A:PHE301 3.7 62.8 1.0 CE1 A:PHE302 3.8 57.5 1.0 OE2 A:GLU305 3.8 79.0 1.0 C14 A:NN61607 3.8 58.8 1.0 CG2 A:THR205 3.8 60.5 1.0 CG A:GLU305 4.0 74.6 1.0 C22 A:NN61607 4.1 64.9 1.0 CD1 A:PHE302 4.1 55.7 1.0 C10 A:NN61607 4.4 61.9 1.0 CD2 A:PHE301 4.4 60.8 1.0 CB A:GLU305 4.4 75.8 1.0 N07 A:NN61607 4.6 62.8 1.0 F21 A:NN61607 4.7 74.3 1.0 CZ A:PHE302 4.7 63.8 1.0 F24 A:NN61607 4.8 69.1 1.0 C13 A:NN61607 4.8 52.6 1.0 O06 A:NN61607 4.9 63.3 1.0 CE1 A:PHE301 5.0 62.7 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Inactive 5-HT5AR in Complex with AS2674723


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 Inactive 5-HT5AR in Complex with AS2674723 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1607 b:74.3 occ:1.00 F21 A:NN61607 0.0 74.3 1.0 C20 A:NN61607 1.4 66.0 1.0 C19 A:NN61607 2.4 63.0 1.0 C22 A:NN61607 2.4 64.9 1.0 CB A:ALA201 3.4 66.7 1.0 O A:SER195 3.6 69.4 1.0 C17 A:NN61607 3.6 64.0 1.0 C23 A:NN61607 3.6 68.0 1.0 CA A:ALA201 3.8 61.5 1.0 CA A:ARG196 3.9 71.4 1.0 C16 A:NN61607 4.1 65.6 1.0 OE2 A:GLU305 4.3 79.0 1.0 C A:SER195 4.4 72.0 1.0 CB A:ARG196 4.5 73.1 1.0 N A:ARG196 4.6 76.1 1.0 N A:ALA201 4.6 66.8 1.0 F18 A:NN61607 4.7 65.0 1.0 C A:ARG196 4.7 67.8 1.0 F24 A:NN61607 4.8 69.1 1.0 OG A:SER204 4.9 58.6 1.0 C A:ALA201 5.0 63.4 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Inactive 5-HT5AR in Complex with AS2674723


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 Inactive 5-HT5AR in Complex with AS2674723 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1607 b:69.1 occ:1.00 F24 A:NN61607 0.0 69.1 1.0 C23 A:NN61607 1.4 68.0 1.0 C22 A:NN61607 2.4 64.9 1.0 C16 A:NN61607 2.4 65.6 1.0 C15 A:NN61607 2.7 61.3 1.0 OG A:SER204 3.0 58.6 1.0 C14 A:NN61607 3.0 58.8 1.0 CB A:SER204 3.4 64.4 1.0 CE2 A:TYR200 3.6 76.0 1.0 C25 A:NN61607 3.6 59.5 1.0 C20 A:NN61607 3.6 66.0 1.0 C17 A:NN61607 3.7 64.0 1.0 CG2 A:VAL122 3.8 57.6 1.0 CG1 A:VAL194 3.9 60.5 1.0 C13 A:NN61607 4.1 52.6 1.0 CZ A:TYR200 4.1 76.5 1.0 OH A:TYR200 4.1 71.1 1.0 C19 A:NN61607 4.1 63.0 1.0 C26 A:NN61607 4.2 60.0 1.0 CD2 A:TYR200 4.3 73.1 1.0 C10 A:NN61607 4.5 61.9 1.0 CG1 A:VAL122 4.5 56.4 1.0 C11 A:NN61607 4.7 58.9 1.0 F21 A:NN61607 4.8 74.3 1.0 CB A:VAL122 4.8 56.5 1.0 F18 A:NN61607 4.8 65.0 1.0 CA A:SER204 4.9 66.2 1.0 CB A:VAL194 4.9 68.5 1.0

S.Zhang, H.Chen, C.Zhang, Y.Yang, P.Popov, J.Liu, B.E.Krumm, C.Cao, K.Kim, Y.Xiong, V.Katritch, B.K.Shoichet, J.Jin, J.F.Fay, B.L.Roth. Inactive and Active State Structures Template Selective Tools For the Human 5-Ht 5A Receptor. Nat.Struct.Mol.Biol. V. 29 677 2022.
ISSN: ESSN 1545-9985
PubMed: 35835867
DOI: 10.1038/S41594-022-00796-6