Fluorine in PDB 4zjc: Structures of the Human OX1 Orexin Receptor Bound to Selective and Dual Antagonists

The structure of Structures of the Human OX1 Orexin Receptor Bound to Selective and Dual Antagonists, PDB code: 4zjc was solved by J.Yin, C.A.Brautigam, Z.Shao, L.Clark, C.M.Harrell, A.L.Gotter, P.J.Coleman, J.J.Renger, D.M.Rosenbaum, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.83 / 2.83
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	63.431, 66.466, 182.129, 90.00, 90.00, 90.00
R / Rfree (%)	21.6 / 26.2

The binding sites of Fluorine atom in the Structures of the Human OX1 Orexin Receptor Bound to Selective and Dual Antagonists (pdb code 4zjc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Structures of the Human OX1 Orexin Receptor Bound to Selective and Dual Antagonists, PDB code: 4zjc:

Fluorine binding site 1 out of 1 in the Structures of the Human OX1 Orexin Receptor Bound to Selective and Dual Antagonists


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structures of the Human OX1 Orexin Receptor Bound to Selective and Dual Antagonists within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:61.0 occ:1.00 F39 A:4OT2001 0.0 61.0 1.0 C38 A:4OT2001 1.4 57.1 1.0 C37 A:4OT2001 2.3 55.6 1.0 C30 A:4OT2001 2.4 57.5 1.0 C28 A:4OT2001 2.9 53.7 1.0 S29 A:4OT2001 3.1 44.5 1.0 CG A:GLN126 3.3 33.7 1.0 NE2 A:GLN126 3.3 40.9 1.0 CG2 A:VAL130 3.4 41.9 1.0 CD A:GLN126 3.6 36.4 1.0 C36 A:4OT2001 3.6 58.1 1.0 C34 A:4OT2001 3.6 58.5 1.0 C12 A:4OT2001 4.0 45.6 1.0 C8 A:4OT2001 4.0 40.7 1.0 C35 A:4OT2001 4.1 59.6 1.0 CG1 A:VAL347 4.2 27.2 1.0 C24 A:4OT2001 4.3 43.0 1.0 C26 A:4OT2001 4.5 45.2 1.0 OE1 A:GLN126 4.5 32.0 1.0 CE2 A:TYR311 4.6 38.3 1.0 CB A:GLN126 4.7 29.5 1.0 O A:GLN126 4.7 41.8 1.0 N27 A:4OT2001 4.8 45.9 1.0 CB A:VAL130 4.8 36.2 1.0 N12 A:4OT2001 4.8 39.5 1.0 C11 A:4OT2001 4.8 37.6 1.0 C A:GLN126 4.9 39.9 1.0 CG2 A:VAL347 5.0 31.4 1.0

J.Yin, K.Babaoglu, C.A.Brautigam, L.Clark, Z.Shao, T.H.Scheuermann, C.M.Harrell, A.L.Gotter, A.J.Roecker, C.J.Winrow, J.J.Renger, P.J.Coleman, D.M.Rosenbaum. Structure and Ligand-Binding Mechanism of the Human OX1 and OX2 Orexin Receptors. Nat.Struct.Mol.Biol. V. 23 293 2016.
ISSN: ESSN 1545-9985
PubMed: 26950369
DOI: 10.1038/NSMB.3183