Chlorine in PDB 4zjr: Rorgamma in Complex with Inverse Agonist 48

The structure of Rorgamma in Complex with Inverse Agonist 48, PDB code: 4zjr was solved by D.J.Marcotte, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	85.22 / 2.70
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	98.409, 98.409, 129.752, 90.00, 90.00, 120.00
R / Rfree (%)	17.3 / 22.3

The structure of Rorgamma in Complex with Inverse Agonist 48 also contains other interesting chemical elements:

Fluorine

(F)

16 atoms

The binding sites of Chlorine atom in the Rorgamma in Complex with Inverse Agonist 48 (pdb code 4zjr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Rorgamma in Complex with Inverse Agonist 48, PDB code: 4zjr:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Rorgamma in Complex with Inverse Agonist 48


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Rorgamma in Complex with Inverse Agonist 48 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:59.5 occ:1.00 CL A:4P3501 0.0 59.5 1.0 C A:4P3501 1.8 43.3 1.0 C22 A:4P3501 2.8 44.4 1.0 C1 A:4P3501 2.8 38.4 1.0 C2 A:4P3501 3.1 34.5 1.0 C3 A:4P3501 3.3 36.5 1.0 CD2 A:LEU324 3.7 43.8 1.0 CB A:ALA327 3.7 33.1 1.0 O A:HIS323 3.8 35.6 1.0 CE A:MET365 3.9 75.0 1.0 C A:HIS323 4.0 40.5 1.0 C21 A:4P3501 4.0 50.5 1.0 C17 A:4P3501 4.1 35.8 1.0 N A:LEU324 4.1 33.9 1.0 C18 A:4P3501 4.1 40.1 1.0 CA A:LEU324 4.1 33.5 1.0 CG A:LEU324 4.2 39.4 1.0 C4 A:4P3501 4.3 36.5 1.0 CB A:HIS323 4.3 39.3 1.0 CG1 A:VAL361 4.3 34.5 1.0 C19 A:4P3501 4.6 44.8 1.0 CA A:HIS323 4.8 41.3 1.0 CB A:LEU324 4.8 34.0 1.0 C14 A:4P3501 4.9 35.8 1.0

Chlorine binding site 2 out of 8 in the Rorgamma in Complex with Inverse Agonist 48


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Rorgamma in Complex with Inverse Agonist 48 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:71.0 occ:1.00 CL1 A:4P3501 0.0 71.0 1.0 C13 A:4P3501 1.8 47.0 1.0 C12 A:4P3501 2.7 43.2 1.0 C8 A:4P3501 2.9 44.0 1.0 CB A:CYS320 3.1 54.2 1.0 C7 A:4P3501 3.3 40.8 1.0 CZ3 A:TRP317 3.4 60.2 1.0 CE3 A:TRP317 3.5 59.7 1.0 N A:4P3501 3.8 37.8 1.0 O A:4P3501 3.9 48.6 1.0 C11 A:4P3501 4.0 46.1 1.0 SG A:CYS320 4.1 56.5 1.0 CD1 A:LEU324 4.2 43.9 1.0 C6 A:4P3501 4.2 40.6 1.0 C9 A:4P3501 4.2 46.3 1.0 C4 A:4P3501 4.3 36.5 1.0 CA A:CYS320 4.4 49.7 1.0 C A:CYS320 4.4 46.3 1.0 C5 A:4P3501 4.5 33.4 1.0 C10 A:4P3501 4.6 46.9 1.0 O A:TRP317 4.6 62.8 1.0 N A:ALA321 4.7 46.3 1.0 CD1 A:LEU391 4.7 31.7 1.0 CH2 A:TRP317 4.7 56.6 1.0 CD2 A:TRP317 4.8 59.3 1.0 O A:CYS320 4.8 44.3 1.0

Chlorine binding site 3 out of 8 in the Rorgamma in Complex with Inverse Agonist 48


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Rorgamma in Complex with Inverse Agonist 48 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:61.2 occ:1.00 CL B:4P3501 0.0 61.2 1.0 C B:4P3501 1.8 45.7 1.0 C22 B:4P3501 2.8 44.2 1.0 C1 B:4P3501 2.8 45.0 1.0 C2 B:4P3501 3.1 43.0 1.0 C3 B:4P3501 3.2 43.3 1.0 CB B:ALA327 3.9 26.7 1.0 CD1 B:LEU324 4.0 46.5 1.0 C17 B:4P3501 4.0 46.8 1.0 C21 B:4P3501 4.1 51.0 1.0 C18 B:4P3501 4.1 44.0 1.0 O B:HIS323 4.1 48.7 1.0 C4 B:4P3501 4.2 47.1 1.0 CA B:LEU324 4.2 41.4 1.0 C B:HIS323 4.4 45.7 1.0 CG1 B:VAL361 4.5 40.2 1.0 N B:LEU324 4.5 40.4 1.0 C19 B:4P3501 4.6 48.5 1.0 CB B:HIS323 4.7 41.3 1.0 CB B:LEU324 4.9 39.0 1.0 C14 B:4P3501 4.9 44.9 1.0 SD B:MET365 4.9 61.9 1.0 C5 B:4P3501 5.0 44.1 1.0 CG B:MET365 5.0 63.3 1.0

Chlorine binding site 4 out of 8 in the Rorgamma in Complex with Inverse Agonist 48


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Rorgamma in Complex with Inverse Agonist 48 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:0.2 occ:1.00 CL1 B:4P3501 0.0 0.2 1.0 C13 B:4P3501 1.8 88.1 1.0 C12 B:4P3501 2.8 87.6 1.0 C8 B:4P3501 2.8 69.3 1.0 CD2 B:LEU324 3.2 41.2 1.0 C7 B:4P3501 3.3 59.2 1.0 CZ3 B:TRP317 3.4 69.5 1.0 O B:4P3501 3.7 69.1 1.0 N B:4P3501 3.9 51.8 1.0 C4 B:4P3501 4.0 47.1 1.0 CB B:CYS320 4.1 45.7 1.0 C11 B:4P3501 4.1 74.8 1.0 C9 B:4P3501 4.1 70.7 1.0 CE1 B:HIS479 4.2 67.3 1.0 O B:CYS320 4.2 48.1 1.0 CH2 B:TRP317 4.3 67.3 1.0 CE3 B:TRP317 4.3 71.9 1.0 NE2 B:HIS479 4.3 65.0 1.0 CG B:LEU324 4.4 42.0 1.0 C5 B:4P3501 4.4 44.1 1.0 C B:CYS320 4.5 46.6 1.0 CD1 B:LEU324 4.6 46.5 1.0 C10 B:4P3501 4.6 72.9 1.0 C6 B:4P3501 4.7 52.3 1.0 CB B:LEU324 4.8 39.0 1.0 CA B:CYS320 5.0 48.5 1.0

Chlorine binding site 5 out of 8 in the Rorgamma in Complex with Inverse Agonist 48


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Rorgamma in Complex with Inverse Agonist 48 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl501 b:64.0 occ:1.00 CL C:4P3501 0.0 64.0 1.0 C C:4P3501 1.8 46.7 1.0 C1 C:4P3501 2.7 44.7 1.0 C22 C:4P3501 2.8 42.1 1.0 C2 C:4P3501 3.0 41.7 1.0 C3 C:4P3501 3.2 43.2 1.0 CD1 C:LEU324 3.8 53.5 1.0 C17 C:4P3501 3.8 44.5 1.0 C18 C:4P3501 4.0 40.5 1.0 C21 C:4P3501 4.0 42.1 1.0 CG1 C:VAL361 4.0 30.4 1.0 CA C:LEU324 4.1 39.2 1.0 C4 C:4P3501 4.2 45.8 1.0 CB C:ALA327 4.2 36.0 1.0 O C:HIS323 4.2 32.0 1.0 N C:LEU324 4.4 39.9 1.0 C C:HIS323 4.4 41.3 1.0 SD C:MET365 4.4 85.2 1.0 CB C:LEU324 4.5 41.7 1.0 CG C:LEU324 4.5 48.2 1.0 C19 C:4P3501 4.5 43.4 1.0 C14 C:4P3501 4.7 45.9 1.0 CB C:HIS323 4.7 43.5 1.0 C5 C:4P3501 4.9 49.3 1.0 CE C:MET365 4.9 76.6 1.0

Chlorine binding site 6 out of 8 in the Rorgamma in Complex with Inverse Agonist 48


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Rorgamma in Complex with Inverse Agonist 48 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl501 b:85.2 occ:1.00 CL1 C:4P3501 0.0 85.2 1.0 C13 C:4P3501 1.8 64.0 1.0 C12 C:4P3501 2.7 60.2 1.0 C8 C:4P3501 2.9 65.7 1.0 CB C:CYS320 3.4 47.2 1.0 C7 C:4P3501 3.5 63.2 1.0 CE3 C:TRP317 3.9 70.5 1.0 C11 C:4P3501 4.0 65.1 1.0 N C:4P3501 4.0 53.4 1.0 O C:4P3501 4.2 72.5 1.0 SG C:CYS320 4.2 49.0 1.0 CZ3 C:TRP317 4.2 66.8 1.0 C9 C:4P3501 4.2 69.4 1.0 CD1 C:LEU391 4.3 44.4 1.0 C6 C:4P3501 4.4 47.2 1.0 CD2 C:LEU391 4.6 41.9 1.0 C10 C:4P3501 4.6 70.3 1.0 CA C:CYS320 4.7 45.9 1.0 C4 C:4P3501 4.7 45.8 1.0 C C:CYS320 4.8 44.0 1.0 C5 C:4P3501 4.9 49.3 1.0 CA C:TRP317 4.9 50.8 1.0 N C:ALA321 5.0 42.0 1.0

Chlorine binding site 7 out of 8 in the Rorgamma in Complex with Inverse Agonist 48


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Rorgamma in Complex with Inverse Agonist 48 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl501 b:58.9 occ:1.00 CL D:4P3501 0.0 58.9 1.0 C D:4P3501 1.7 42.2 1.0 C22 D:4P3501 2.7 37.5 1.0 C1 D:4P3501 2.8 45.4 1.0 C2 D:4P3501 3.0 44.0 1.0 C3 D:4P3501 3.1 42.6 1.0 CB D:ALA327 3.9 36.9 1.0 C21 D:4P3501 3.9 40.3 1.0 C18 D:4P3501 4.0 45.1 1.0 C17 D:4P3501 4.1 52.4 1.0 CA D:LEU324 4.1 35.0 1.0 O D:HIS323 4.1 35.7 1.0 C4 D:4P3501 4.1 44.2 1.0 CG1 D:VAL361 4.2 31.4 1.0 C D:HIS323 4.2 38.4 1.0 N D:LEU324 4.3 32.7 1.0 CD1 D:LEU324 4.3 49.8 1.0 C19 D:4P3501 4.4 45.6 1.0 CB D:HIS323 4.6 40.5 1.0 CB D:LEU324 4.6 40.1 1.0 C14 D:4P3501 4.9 52.0 1.0 C5 D:4P3501 4.9 48.8 1.0

Chlorine binding site 8 out of 8 in the Rorgamma in Complex with Inverse Agonist 48


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Rorgamma in Complex with Inverse Agonist 48 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl501 b:0.6 occ:1.00 CL1 D:4P3501 0.0 0.6 1.0 C13 D:4P3501 1.7 94.3 1.0 C12 D:4P3501 2.7 93.6 1.0 C8 D:4P3501 2.8 80.4 1.0 C7 D:4P3501 3.2 72.5 1.0 N D:4P3501 3.7 58.9 1.0 CZ3 D:TRP317 3.8 63.1 1.0 O D:4P3501 3.8 64.2 1.0 C6 D:4P3501 3.9 59.0 1.0 C11 D:4P3501 3.9 91.1 1.0 CE3 D:TRP317 4.0 64.9 1.0 C9 D:4P3501 4.1 82.2 1.0 CB D:CYS320 4.3 44.7 1.0 C10 D:4P3501 4.5 84.4 1.0 CD1 D:LEU391 4.7 37.1 1.0 C5 D:4P3501 4.7 48.8 1.0 C4 D:4P3501 4.9 44.2 1.0 SG D:CYS320 5.0 47.0 1.0 NE2 D:HIS479 5.0 89.0 1.0

J.Chao, I.Enyedy, K.Van Vloten, D.Marcotte, K.Guertin, R.Hutchings, N.Powell, H.Jones, T.Bohnert, C.C.Peng, L.Silvian, V.S.Hong, K.Little, D.Banerjee, L.Peng, A.Taveras, J.L.Viney, J.Fontenot. Discovery of Biaryl Carboxylamides As Potent Ror Gamma Inverse Agonists. Bioorg.Med.Chem.Lett. V. 25 2991 2015.
ISSN: ESSN 1464-3405
PubMed: 26048806
DOI: 10.1016/J.BMCL.2015.05.026