Chlorine in PDB 6vkc: Crystal Structure of Inhibitor Jnj-36811054 in Complex with Prefusion Rsv F Glycoprotein

The structure of Crystal Structure of Inhibitor Jnj-36811054 in Complex with Prefusion Rsv F Glycoprotein, PDB code: 6vkc 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)	46.61 / 2.60
Space group	P 41 3 2
Cell size a, b, c (Å), α, β, γ (°)	168.040, 168.040, 168.040, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 22.9

The structure of Crystal Structure of Inhibitor Jnj-36811054 in Complex with Prefusion Rsv F Glycoprotein also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of Inhibitor Jnj-36811054 in Complex with Prefusion Rsv F Glycoprotein (pdb code 6vkc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Inhibitor Jnj-36811054 in Complex with Prefusion Rsv F Glycoprotein, PDB code: 6vkc:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Inhibitor Jnj-36811054 in Complex with Prefusion Rsv F Glycoprotein


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Inhibitor Jnj-36811054 in Complex with Prefusion Rsv F Glycoprotein within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl603 b:53.0 occ:1.00 N F:TYR458 3.3 35.3 1.0 O F:HOH715 3.4 52.5 1.0 CD1 F:TYR458 3.4 38.7 1.0 CB F:TYR458 3.7 36.3 1.0 CG F:TYR458 4.0 40.5 1.0 CA F:TYR458 4.1 35.8 1.0 C F:TYR457 4.3 36.7 1.0 O F:LEU456 4.3 40.8 1.0 CA F:TYR457 4.3 35.3 1.0 CE1 F:TYR458 4.4 39.2 1.0 O F:TYR458 4.6 37.9 1.0 C F:TYR458 4.9 36.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Inhibitor Jnj-36811054 in Complex with Prefusion Rsv F Glycoprotein


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Inhibitor Jnj-36811054 in Complex with Prefusion Rsv F Glycoprotein within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl610 b:56.2 occ:0.33 CL28 F:R0J610 0.0 56.2 0.3 C27 F:R0J610 1.8 56.7 0.3 N26 F:R0J610 2.7 56.2 0.3 C29 F:R0J610 2.7 57.1 0.3 O F:THR397 2.9 45.5 1.0 CA F:ASP486 3.5 62.1 1.0 OD1 F:ASP486 3.7 73.6 1.0 C F:ASP486 3.8 60.5 1.0 N F:GLU487 3.8 57.6 1.0 C25 F:R0J610 4.0 57.0 0.3 O F:GLU487 4.0 52.8 1.0 C30 F:R0J610 4.1 57.2 0.3 C F:THR397 4.1 42.8 1.0 C F:GLU487 4.1 52.9 1.0 CB F:SER398 4.1 42.1 1.0 CG F:ASP486 4.2 73.3 1.0 N F:ASP486 4.3 58.4 1.0 N F:PHE488 4.4 51.2 1.0 CB F:ASP486 4.5 68.7 1.0 O F:ASP486 4.5 63.1 1.0 C31 F:R0J610 4.5 57.3 0.3 CA F:GLU487 4.6 57.2 1.0 SD F:MET396 4.6 54.0 1.0 CA F:PHE488 4.6 52.3 1.0 CB F:PHE488 4.7 60.3 1.0 CA F:SER398 4.7 41.4 1.0 N F:THR397 4.8 39.3 1.0 N F:SER398 4.8 41.8 1.0 CD1 F:PHE488 4.9 70.9 1.0

S.Vendeville, A.Tahri, L.Hu, S.Demin, L.Cooymans, A.Vos, L.Kwanten, J.Van Den Berg, M.Battles, J.Mclellan, A.Koul, P.Raboisson, D.Roymans, T.H.M.Jonckers. Discovery of 3 ({5 Chloro-1 [3 (Methylsulfonyl)Propyl]-1H Indol-2 Yl}Methyl)-1 (2,2,2 Trifluoroethyl)-1,3 Dihydro-2H Imidazo[4,5-C]Pyridin-2 One (Jnj-53718678), A Potent and Orally Bioavailable Fusion Inhibitor of Respiratory Syncytial Virus. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32407115
DOI: 10.1021/ACS.JMEDCHEM.0C00226