Fluorine in PDB 7kqd: Prefusion Rsv F Bound to RV521

The structure of Prefusion Rsv F Bound to RV521, PDB code: 7kqd was solved by J.S.Mclellan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.74 / 2.94
Space group	P 41 3 2
Cell size a, b, c (Å), α, β, γ (°)	168.61, 168.61, 168.61, 90, 90, 90
R / Rfree (%)	20.6 / 24.9

The binding sites of Fluorine atom in the Prefusion Rsv F Bound to RV521 (pdb code 7kqd). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Prefusion Rsv F Bound to RV521, PDB code: 7kqd:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Prefusion Rsv F Bound to RV521


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Prefusion Rsv F Bound to RV521 within 5.0Å range: probe atom residue distance (Å) B Occ F:F601 b:38.0 occ:0.33 F14 F:WVA601 0.0 38.0 0.3 C13 F:WVA601 1.4 40.1 0.3 F15 F:WVA601 2.2 40.2 0.3 F16 F:WVA601 2.2 40.1 0.3 C12 F:WVA601 2.4 41.1 0.3 C11 F:WVA601 2.8 41.4 0.3 C10 F:WVA601 4.3 41.2 0.3 CB F:PHE140 4.7 51.5 1.0

Fluorine binding site 2 out of 4 in the Prefusion Rsv F Bound to RV521


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Prefusion Rsv F Bound to RV521 within 5.0Å range: probe atom residue distance (Å) B Occ F:F601 b:40.2 occ:0.33 F15 F:WVA601 0.0 40.2 0.3 C13 F:WVA601 1.4 40.1 0.3 F16 F:WVA601 2.2 40.1 0.3 F14 F:WVA601 2.2 38.0 0.3 C12 F:WVA601 2.4 41.1 0.3 C11 F:WVA601 3.7 41.4 0.3 CB F:PHE140 4.5 51.5 1.0 O22 F:WVA601 4.7 42.5 0.3 C10 F:WVA601 4.9 41.2 0.3

Fluorine binding site 3 out of 4 in the Prefusion Rsv F Bound to RV521


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Prefusion Rsv F Bound to RV521 within 5.0Å range: probe atom residue distance (Å) B Occ F:F601 b:40.1 occ:0.33 F16 F:WVA601 0.0 40.1 0.3 C13 F:WVA601 1.4 40.1 0.3 F15 F:WVA601 2.2 40.2 0.3 F14 F:WVA601 2.2 38.0 0.3 C12 F:WVA601 2.4 41.1 0.3 C11 F:WVA601 3.1 41.4 0.3 O22 F:WVA601 3.5 42.5 0.3 C10 F:WVA601 4.4 41.2 0.3 C21 F:WVA601 4.6 42.0 0.3

Fluorine binding site 4 out of 4 in the Prefusion Rsv F Bound to RV521


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Prefusion Rsv F Bound to RV521 within 5.0Å range: probe atom residue distance (Å) B Occ F:F601 b:41.2 occ:0.33 F30 F:WVA601 0.0 41.2 0.3 C29 F:WVA601 1.4 41.1 0.3 C31 F:WVA601 2.4 41.2 0.3 C28 F:WVA601 2.4 40.8 0.3 CB F:PHE488 3.5 56.8 1.0 C32 F:WVA601 3.6 42.4 0.3 C27 F:WVA601 3.7 41.0 0.3 OD1 F:ASP486 4.0 86.9 1.0 CD1 F:PHE488 4.1 60.2 1.0 CA F:PHE488 4.1 55.6 1.0 CG F:PHE488 4.1 58.8 1.0 C26 F:WVA601 4.2 41.0 0.3 N F:PHE488 4.2 55.6 1.0 C F:GLU487 4.3 57.1 1.0 CG F:ASP486 4.3 83.4 1.0 O F:GLU487 4.4 57.5 1.0 OD2 F:ASP486 4.5 86.3 1.0 CA F:ASP486 4.7 69.5 1.0 C F:ASP486 4.7 66.2 1.0 N F:GLU487 4.8 62.0 1.0

G.S.Cockerill, R.M.Angell, A.Bedernjak, I.Chuckowree, I.Fraser, J.Gascon-Simorte, M.S.A.Gilman, J.A.D.Good, R.Harland, S.M.Johnson, J.H.Ludes-Meyers, E.Littler, J.Lumley, G.Lunn, N.Mathews, J.S.Mclellan, M.Paradowski, M.E.Peeples, C.Scott, D.Tait, G.Taylor, M.Thom, E.Thomas, C.Villalonga Barber, S.E.Ward, D.Watterson, G.Williams, P.Young, K.Powell. Discovery of Sisunatovir (RV521), An Inhibitor of Respiratory Syncytial Virus Fusion. J.Med.Chem. V. 64 3658 2021.
ISSN: ISSN 0022-2623
PubMed: 33729773
DOI: 10.1021/ACS.JMEDCHEM.0C01882