Fluorine in PDB 7xrr: Crystal Structure of the Human OX2R Bound to the Insomnia Drug Lemborexant.

The structure of Crystal Structure of the Human OX2R Bound to the Insomnia Drug Lemborexant., PDB code: 7xrr was solved by H.Asada, D.Im, S.Iwata, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.53 / 2.89
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.59, 90.23, 112.32, 90, 90, 90
R / Rfree (%)	27.5 / 28.7

The binding sites of Fluorine atom in the Crystal Structure of the Human OX2R Bound to the Insomnia Drug Lemborexant. (pdb code 7xrr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of the Human OX2R Bound to the Insomnia Drug Lemborexant., PDB code: 7xrr:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the Human OX2R Bound to the Insomnia Drug Lemborexant.


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 the Human OX2R Bound to the Insomnia Drug Lemborexant. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:65.2 occ:1.00 F29 A:NRK1001 0.0 65.2 1.0 C24 A:NRK1001 1.4 61.6 1.0 C23 A:NRK1001 2.4 62.4 1.0 C25 A:NRK1001 2.4 60.8 1.0 CB A:ALA110 3.6 62.8 1.0 OG1 A:THR111 3.6 65.4 1.0 N26 A:NRK1001 3.6 60.9 1.0 C22 A:NRK1001 3.6 63.8 1.0 N A:THR111 3.7 63.1 1.0 CG2 A:ILE130 3.7 66.1 1.0 CZ3 A:TRP120 3.7 72.4 1.0 C A:ALA110 3.8 62.5 1.0 CH2 A:TRP120 3.9 77.4 1.0 CA A:THR111 4.0 63.0 1.0 C21 A:NRK1001 4.0 61.8 1.0 O A:ALA110 4.2 62.8 1.0 C27 A:NRK1001 4.2 62.1 1.0 CA A:ALA110 4.3 63.7 1.0 O A:CYS107 4.3 60.9 1.0 CB A:THR111 4.4 62.0 1.0 C16 A:NRK1001 4.6 60.7 1.0 N15 A:NRK1001 4.6 63.5 1.0 CB A:ILE130 4.8 68.0 1.0 CG2 A:VAL114 4.8 65.5 1.0 CD A:PRO131 4.8 67.9 1.0 CG A:PRO131 4.9 65.9 1.0 CE3 A:TRP120 5.0 76.2 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Human OX2R Bound to the Insomnia Drug Lemborexant.


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 the Human OX2R Bound to the Insomnia Drug Lemborexant. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:56.0 occ:1.00 F30 A:NRK1001 0.0 56.0 1.0 C08 A:NRK1001 1.4 54.6 1.0 C09 A:NRK1001 2.3 51.7 1.0 C07 A:NRK1001 2.3 57.1 1.0 NE2 A:GLN134 3.2 59.1 1.0 CG2 A:VAL138 3.4 60.7 1.0 C10 A:NRK1001 3.6 53.1 1.0 C06 A:NRK1001 3.6 57.6 1.0 CD1 A:ILE320 3.8 58.4 1.0 OE1 A:GLN134 3.8 59.5 1.0 CD A:GLN134 3.9 59.2 1.0 CG1 A:VAL138 4.0 59.0 1.0 C11 A:NRK1001 4.1 55.9 1.0 CB A:VAL138 4.1 62.4 1.0 CG1 A:ILE320 4.6 55.9 1.0 CE2 A:TYR317 4.7 49.7 1.0 CG2 A:VAL353 4.7 50.5 1.0 C03 A:NRK1001 4.9 58.7 1.0 CZ A:PHE227 4.9 59.3 1.0 CD2 A:TYR317 4.9 48.7 1.0 CG2 A:ILE320 5.0 55.6 1.0

H.Asada, D.Im, Y.Hotta, S.Yasuda, T.Murata, R.Suno, S.Iwata. Molecular Basis For Anti-Insomnia Drug Design From Structure of Lemborexant-Bound Orexin 2 Receptor. Structure V. 30 1582 2022.
ISSN: ISSN 0969-2126
PubMed: 36417909
DOI: 10.1016/J.STR.2022.11.001