Fluorine in PDB 5kww: Crystal Structure of Inhibitor Jnj-53718678 in Complex with Prefusion Rsv F Glycoprotein

The structure of Crystal Structure of Inhibitor Jnj-53718678 in Complex with Prefusion Rsv F Glycoprotein, PDB code: 5kww was solved by J.S.Mclellan, M.B.Battles, E.Arnoult, D.Roymans, J.P.Langedijk, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.76 / 2.50
Space group	P 41 3 2
Cell size a, b, c (Å), α, β, γ (°)	169.990, 169.990, 169.990, 90.00, 90.00, 90.00
R / Rfree (%)	21 / 23.9

The structure of Crystal Structure of Inhibitor Jnj-53718678 in Complex with Prefusion Rsv F Glycoprotein also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Inhibitor Jnj-53718678 in Complex with Prefusion Rsv F Glycoprotein (pdb code 5kww). 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 Inhibitor Jnj-53718678 in Complex with Prefusion Rsv F Glycoprotein, PDB code: 5kww:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Inhibitor Jnj-53718678 in Complex with Prefusion Rsv F Glycoprotein


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 Inhibitor Jnj-53718678 in Complex with Prefusion Rsv F Glycoprotein within 5.0Å range: probe atom residue distance (Å) B Occ F:F613 b:40.3 occ:0.33 F31 F:6YA613 0.0 40.3 0.3 C30 F:6YA613 1.4 39.8 0.3 F32 F:6YA613 2.2 40.1 0.3 F33 F:6YA613 2.2 40.0 0.3 C29 F:6YA613 2.4 38.9 0.3 N22 F:6YA613 2.8 38.6 0.3 O21 F:6YA613 2.8 37.9 0.3 C20 F:6YA613 3.0 38.3 0.3 C23 F:6YA613 3.9 38.6 0.3 N19 F:6YA613 4.1 38.1 0.3 C24 F:6YA613 4.6 38.5 0.3 C28 F:6YA613 4.9 38.7 0.3

Fluorine binding site 2 out of 3 in the Crystal Structure of Inhibitor Jnj-53718678 in Complex with Prefusion Rsv F Glycoprotein


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 Inhibitor Jnj-53718678 in Complex with Prefusion Rsv F Glycoprotein within 5.0Å range: probe atom residue distance (Å) B Occ F:F613 b:40.1 occ:0.33 F32 F:6YA613 0.0 40.1 0.3 C30 F:6YA613 1.3 39.8 0.3 F33 F:6YA613 2.2 40.0 0.3 F31 F:6YA613 2.2 40.3 0.3 C29 F:6YA613 2.3 38.9 0.3 N22 F:6YA613 3.6 38.6 0.3 O21 F:6YA613 4.3 37.9 0.3 C20 F:6YA613 4.3 38.3 0.3 C23 F:6YA613 4.7 38.6 0.3

Fluorine binding site 3 out of 3 in the Crystal Structure of Inhibitor Jnj-53718678 in Complex with Prefusion Rsv F Glycoprotein


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 Inhibitor Jnj-53718678 in Complex with Prefusion Rsv F Glycoprotein within 5.0Å range: probe atom residue distance (Å) B Occ F:F613 b:40.0 occ:0.33 F33 F:6YA613 0.0 40.0 0.3 C30 F:6YA613 1.3 39.8 0.3 F32 F:6YA613 2.2 40.1 0.3 F31 F:6YA613 2.2 40.3 0.3 C29 F:6YA613 2.4 38.9 0.3 N22 F:6YA613 3.0 38.6 0.3 C23 F:6YA613 3.6 38.6 0.3 C28 F:6YA613 3.9 38.7 0.3 C20 F:6YA613 4.0 38.3 0.3 O21 F:6YA613 4.4 37.9 0.3 C24 F:6YA613 4.7 38.5 0.3 N19 F:6YA613 4.9 38.1 0.3

D.Roymans, S.S.Alnajjar, M.B.Battles, P.Sitthicharoenchai, P.Furmanova-Hollenstein, P.Rigaux, J.V.D.Berg, L.Kwanten, M.V.Ginderen, N.Verheyen, L.Vranckx, S.Jaensch, E.Arnoult, R.Voorzaat, J.M.Gallup, A.Larios-Mora, M.Crabbe, D.Huntjens, P.Raboisson, J.P.Langedijk, M.R.Ackermann, J.S.Mclellan, S.Vendeville, A.Koul. Therapeutic Efficacy of A Respiratory Syncytial Virus Fusion Inhibitor. Nat Commun V. 8 167 2017.
ISSN: ESSN 2041-1723
PubMed: 28761099
DOI: 10.1038/S41467-017-00170-X