Bromine in PDB 8phi: Crystal Structure of Prefusion-Stabilized Rsv F Variant Ds-CAV1 in Complex with Lonafarnib

The structure of Crystal Structure of Prefusion-Stabilized Rsv F Variant Ds-CAV1 in Complex with Lonafarnib, PDB code: 8phi was solved by M.Rajak, T.Krey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.21 / 2.29
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	88.64, 88.64, 194.98, 90, 90, 120
R / Rfree (%)	19.8 / 22.9

The structure of Crystal Structure of Prefusion-Stabilized Rsv F Variant Ds-CAV1 in Complex with Lonafarnib also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Calcium	(Ca)	1 atom

The binding sites of Bromine atom in the Crystal Structure of Prefusion-Stabilized Rsv F Variant Ds-CAV1 in Complex with Lonafarnib (pdb code 8phi). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Prefusion-Stabilized Rsv F Variant Ds-CAV1 in Complex with Lonafarnib, PDB code: 8phi:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Prefusion-Stabilized Rsv F Variant Ds-CAV1 in Complex with Lonafarnib


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Prefusion-Stabilized Rsv F Variant Ds-CAV1 in Complex with Lonafarnib within 5.0Å range: probe atom residue distance (Å) B Occ F:Br601 b:101.2 occ:0.33 BR37 F:336601 0.0 101.2 0.3 C29 F:336601 1.9 101.2 0.3 C17 F:336601 2.8 101.1 0.3 C30 F:336601 2.9 101.2 0.3 CD1 F:PHE140 3.1 57.6 1.0 CG F:PHE140 3.4 56.2 1.0 CB F:PHE140 3.7 54.9 1.0 CE1 F:PHE140 3.7 58.9 1.0 N32 F:336601 4.1 101.1 0.3 C41 F:336601 4.1 101.1 0.3 CD2 F:PHE140 4.2 57.3 1.0 CZ F:PHE140 4.4 58.7 1.0 C39 F:336601 4.6 101.1 0.3 CE2 F:PHE140 4.6 58.7 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Prefusion-Stabilized Rsv F Variant Ds-CAV1 in Complex with Lonafarnib


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Prefusion-Stabilized Rsv F Variant Ds-CAV1 in Complex with Lonafarnib within 5.0Å range: probe atom residue distance (Å) B Occ F:Br601 b:100.5 occ:0.33 BR38 F:336601 0.0 100.5 0.3 C28 F:336601 1.9 100.7 0.3 C4 F:336601 2.4 101.3 0.3 C35 F:336601 2.8 100.7 0.3 C40 F:336601 2.9 100.9 0.3 C13 F:336601 3.0 101.6 0.3 C33 F:336601 3.1 101.1 0.3 C6 F:336601 3.4 101.4 0.3 N32 F:336601 3.9 101.1 0.3 C39 F:336601 4.0 101.1 0.3 C19 F:336601 4.1 100.7 0.3 C42 F:336601 4.2 100.9 0.3 C9 F:336601 4.4 101.5 0.3 C1 F:336601 4.4 101.6 0.3 C20 F:336601 4.7 100.8 0.3

S.M.Sake, X.Zhang, M.K.Rajak, M.Urbanek-Quaing, A.Carpentier, A.P.Gunesch, C.Grethe, A.Matthaei, J.Ruckert, M.Galloux, T.Larcher, R.Le Goffic, F.Hontonnou, A.K.Chatterjee, K.Johnson, K.Morwood, K.Rox, W.A.M.Elgaher, J.Huang, M.Wetzke, G.Hansen, N.Fischer, J.F.Eleouet, M.A.Rameix-Welti, A.K.H.Hirsch, E.Herold, M.Empting, C.Lauber, T.F.Schulz, T.Krey, S.Haid, T.Pietschmann. Drug Repurposing Screen Identifies Lonafarnib As Respiratory Syncytial Virus Fusion Protein Inhibitor. Nat Commun V. 15 1173 2024.
ISSN: ESSN 2041-1723
PubMed: 38332002
DOI: 10.1038/S41467-024-45241-Y