Fluorine in PDB 6tpn: Crystal Structure of the Orexin-2 Receptor in Complex with HTL6641 at 2.61 A Resolution

The structure of Crystal Structure of the Orexin-2 Receptor in Complex with HTL6641 at 2.61 A Resolution, PDB code: 6tpn was solved by M.Rappas, A.Ali, K.A.Bennett, J.D.Brown, S.J.Bucknell, M.Congreve, R.M.Cooke, G.Cseke, C.De Graaf, A.S.Dore, J.C.Errey, A.Jazayeri, F.H.Marshall, J.S.Mason, R.Mould, J.C.Patel, B.G.Tehan, M.Weir, J.A.Christopher, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.48 / 2.61
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	90.945, 173.950, 78.327, 90.00, 90.00, 90.00
R / Rfree (%)	21.4 / 25.1

The binding sites of Fluorine atom in the Crystal Structure of the Orexin-2 Receptor in Complex with HTL6641 at 2.61 A Resolution (pdb code 6tpn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of the Orexin-2 Receptor in Complex with HTL6641 at 2.61 A Resolution, PDB code: 6tpn:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of the Orexin-2 Receptor in Complex with HTL6641 at 2.61 A Resolution


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 Orexin-2 Receptor in Complex with HTL6641 at 2.61 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:79.4 occ:1.00 F1 A:NU81201 0.0 79.4 1.0 C13 A:NU81201 1.3 78.7 1.0 C18 A:NU81201 2.3 78.5 1.0 C14 A:NU81201 2.4 78.6 1.0 CD2 A:TYR317 3.2 46.0 1.0 CG1 A:VAL138 3.3 27.7 1.0 C17 A:NU81201 3.6 78.9 1.0 CE2 A:TYR317 3.6 46.6 1.0 C15 A:NU81201 3.7 78.5 1.0 OG A:SER321 3.9 43.6 1.0 C16 A:NU81201 4.1 78.7 1.0 CE2 A:PHE227 4.2 40.2 1.0 CG2 A:VAL138 4.2 39.3 1.0 CB A:VAL138 4.3 37.3 1.0 OG1 A:THR231 4.3 55.2 1.0 CG A:TYR317 4.4 43.5 1.0 F3 A:NU81201 4.6 78.9 1.0 CB A:THR231 4.7 54.8 1.0 CZ A:PHE227 4.7 40.3 1.0 F2 A:NU81201 4.8 77.2 1.0 CB A:TYR317 4.8 40.7 1.0 CG2 A:ILE320 4.9 42.5 1.0 CZ A:TYR317 5.0 45.5 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of the Orexin-2 Receptor in Complex with HTL6641 at 2.61 A Resolution


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 Orexin-2 Receptor in Complex with HTL6641 at 2.61 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:77.2 occ:1.00 F2 A:NU81201 0.0 77.2 1.0 C15 A:NU81201 1.3 78.5 1.0 C14 A:NU81201 2.4 78.6 1.0 C16 A:NU81201 2.4 78.7 1.0 C12 A:NU81201 2.9 76.4 1.0 NE2 A:GLN134 3.3 54.9 1.0 N3 A:NU81201 3.3 74.0 1.0 C17 A:NU81201 3.6 78.9 1.0 C13 A:NU81201 3.6 78.7 1.0 CD A:GLN134 3.7 53.2 1.0 O3 A:NU81201 3.7 73.3 1.0 O A:HOH1310 3.8 38.8 1.0 C5 A:NU81201 3.8 74.7 1.0 OE1 A:GLN134 3.9 56.9 1.0 C18 A:NU81201 4.1 78.5 1.0 C4 A:NU81201 4.1 72.5 1.0 O1 A:NU81201 4.2 74.9 1.0 CG A:GLN134 4.4 46.5 1.0 CG2 A:VAL138 4.4 39.3 1.0 N4 A:NU81201 4.5 72.4 1.0 S1 A:NU81201 4.6 73.6 1.0 C6 A:NU81201 4.6 72.1 1.0 CG1 A:VAL353 4.7 33.6 1.0 F3 A:NU81201 4.7 78.9 1.0 CG2 A:VAL353 4.8 35.1 1.0 F1 A:NU81201 4.8 79.4 1.0 N1 A:NU81201 4.8 70.5 1.0 CG1 A:ILE320 5.0 41.2 1.0 O A:GLN134 5.0 39.9 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of the Orexin-2 Receptor in Complex with HTL6641 at 2.61 A Resolution


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 the Orexin-2 Receptor in Complex with HTL6641 at 2.61 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:78.9 occ:1.00 F3 A:NU81201 0.0 78.9 1.0 C17 A:NU81201 1.3 78.9 1.0 C18 A:NU81201 2.3 78.5 1.0 C16 A:NU81201 2.3 78.7 1.0 N1 A:NU81201 2.5 70.5 1.0 C12 A:NU81201 2.7 76.4 1.0 ND2 A:ASN324 3.0 65.4 1.0 C3 A:NU81201 3.3 70.6 1.0 O A:ILE320 3.4 41.6 1.0 C4 A:NU81201 3.4 72.5 1.0 CB A:ASN324 3.4 58.5 1.0 CG A:ASN324 3.4 62.2 1.0 C13 A:NU81201 3.6 78.7 1.0 N3 A:NU81201 3.6 74.0 1.0 C15 A:NU81201 3.6 78.5 1.0 C14 A:NU81201 4.1 78.6 1.0 CG1 A:ILE320 4.1 41.2 1.0 C A:ILE320 4.2 41.2 1.0 OD1 A:ASN324 4.4 62.3 1.0 CE2 A:PHE227 4.4 40.2 1.0 CA A:SER321 4.5 43.1 1.0 C2 A:NU81201 4.6 71.0 1.0 F1 A:NU81201 4.6 79.4 1.0 N A:SER321 4.6 41.5 1.0 C6 A:NU81201 4.7 72.1 1.0 F2 A:NU81201 4.7 77.2 1.0 CD1 A:ILE320 4.8 41.6 1.0 CG2 A:ILE320 4.8 42.5 1.0 C5 A:NU81201 4.8 74.7 1.0 CA A:ASN324 4.8 56.6 1.0 CB A:ILE320 4.9 41.4 1.0 CD2 A:PHE227 4.9 39.7 1.0 OG A:SER321 4.9 43.6 1.0

M.Rappas, A.Ali, K.A.Bennett, J.D.Brown, S.J.Bucknell, M.Congreve, R.M.Cooke, G.Cseke, C.De Graaf, A.S.Dore, J.C.Errey, A.Jazayeri, F.H.Marshall, J.S.Mason, R.Mould, J.C.Patel, B.Tehan, M.Weir, J.A.Christopher. Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-Ray Crystallography and Computational Analysis. J.Med.Chem. 2019.
ISSN: ISSN 0022-2623
PubMed: 31860301
DOI: 10.1021/ACS.JMEDCHEM.9B01787