Chlorine in PDB 6ivx: Discovery of the Second Generation Ror Gamma Inhibitors Composed of An Azole Scaffold.

The structure of Discovery of the Second Generation Ror Gamma Inhibitors Composed of An Azole Scaffold., PDB code: 6ivx was solved by M.Noguchi, A.Nomura, S.Doi, T.Adachi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.53 / 2.35
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	79.285, 72.555, 98.880, 90.00, 90.01, 90.00
R / Rfree (%)	18.2 / 19.8

The binding sites of Chlorine atom in the Discovery of the Second Generation Ror Gamma Inhibitors Composed of An Azole Scaffold. (pdb code 6ivx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Discovery of the Second Generation Ror Gamma Inhibitors Composed of An Azole Scaffold., PDB code: 6ivx:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Discovery of the Second Generation Ror Gamma Inhibitors Composed of An Azole Scaffold.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Discovery of the Second Generation Ror Gamma Inhibitors Composed of An Azole Scaffold. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl9000 b:44.6 occ:1.00 CL1 A:AYO9000 0.0 44.6 1.0 C24 A:AYO9000 1.7 39.7 1.0 C23 A:AYO9000 2.6 48.5 1.0 C19 A:AYO9000 2.7 41.9 1.0 N2 A:AYO9000 2.9 41.7 1.0 O10 A:AYO9000 3.4 44.3 1.0 C11 A:AYO9000 3.6 48.5 1.0 N9 A:AYO9000 3.8 47.0 1.0 O A:PHE377 3.8 52.0 1.0 C16 A:AYO9000 3.8 51.5 1.0 CZ A:PHE388 3.8 54.7 1.0 CD1 A:PHE378 3.9 45.1 1.0 C22 A:AYO9000 3.9 48.5 1.0 C20 A:AYO9000 3.9 38.5 1.0 CG2 A:VAL376 4.0 41.1 1.0 C28 A:AYO9000 4.0 58.0 1.0 C1 A:AYO9000 4.1 46.4 1.0 C12 A:AYO9000 4.1 50.3 1.0 C8 A:AYO9000 4.3 55.7 1.0 C21 A:AYO9000 4.4 47.1 1.0 CB A:VAL376 4.4 40.6 1.0 CB A:PHE378 4.5 47.1 1.0 N31 A:AYO9000 4.5 55.5 1.0 CE1 A:PHE388 4.5 55.6 1.0 CG A:PHE378 4.6 46.2 1.0 CE2 A:PHE388 4.6 50.0 1.0 C34 A:AYO9000 4.7 60.2 1.0 CE1 A:PHE378 4.7 48.1 1.0 C A:PHE377 4.7 53.9 1.0 C29 A:AYO9000 4.8 57.1 1.0 C4 A:AYO9000 4.8 49.5 1.0 CA A:PHE378 4.9 51.4 1.0 O3 A:AYO9000 4.9 42.1 1.0

Chlorine binding site 2 out of 8 in the Discovery of the Second Generation Ror Gamma Inhibitors Composed of An Azole Scaffold.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Discovery of the Second Generation Ror Gamma Inhibitors Composed of An Azole Scaffold. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl9000 b:71.9 occ:1.00 CL2 A:AYO9000 0.0 71.9 1.0 C22 A:AYO9000 1.7 48.5 1.0 C21 A:AYO9000 2.7 47.1 1.0 C23 A:AYO9000 2.7 48.5 1.0 CG2 A:ILE400 3.6 44.4 1.0 OG A:SER404 3.6 49.7 1.0 CD2 A:PHE401 3.7 36.8 1.0 CG1 A:VAL376 3.7 39.9 1.0 O A:ILE400 3.7 49.2 1.0 CE2 A:PHE401 3.8 35.1 1.0 C A:ILE400 3.9 45.8 1.0 CE A:MET365 4.0 51.7 1.0 C24 A:AYO9000 4.0 39.7 1.0 N A:PHE401 4.0 55.0 1.0 C20 A:AYO9000 4.0 38.5 1.0 CA A:PHE401 4.1 46.9 1.0 CG A:PHE401 4.1 34.4 1.0 CB A:ILE400 4.2 52.1 1.0 CB A:SER404 4.3 51.7 1.0 CZ A:PHE401 4.4 38.5 1.0 C19 A:AYO9000 4.6 41.9 1.0 CD1 A:PHE401 4.7 37.5 1.0 CB A:VAL376 4.7 40.6 1.0 CB A:PHE401 4.7 41.7 1.0 CA A:ILE400 4.7 48.2 1.0 CE1 A:PHE401 4.8 43.1 1.0 CD1 A:TYR369 4.9 43.9 1.0

Chlorine binding site 3 out of 8 in the Discovery of the Second Generation Ror Gamma Inhibitors Composed of An Azole Scaffold.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Discovery of the Second Generation Ror Gamma Inhibitors Composed of An Azole Scaffold. within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl9000 b:50.2 occ:1.00 CL1 C:AYO9000 0.0 50.2 1.0 C24 C:AYO9000 1.7 43.2 1.0 C19 C:AYO9000 2.7 44.7 1.0 C23 C:AYO9000 2.7 44.0 1.0 N2 C:AYO9000 2.9 45.9 1.0 C11 C:AYO9000 3.5 41.8 1.0 O10 C:AYO9000 3.5 43.2 1.0 C28 C:AYO9000 3.5 47.0 1.0 C16 C:AYO9000 3.6 47.1 1.0 CG2 C:VAL376 3.7 48.8 1.0 CZ C:PHE388 3.8 47.3 1.0 O C:PHE377 3.8 55.0 1.0 C20 C:AYO9000 3.9 45.0 1.0 CD1 C:PHE378 4.0 31.2 1.0 C22 C:AYO9000 4.0 46.0 1.0 C12 C:AYO9000 4.1 45.5 1.0 N9 C:AYO9000 4.2 50.0 1.0 C1 C:AYO9000 4.2 48.4 1.0 CB C:VAL376 4.2 46.6 1.0 C29 C:AYO9000 4.4 48.1 1.0 CB C:PHE378 4.4 36.0 1.0 N31 C:AYO9000 4.4 49.1 1.0 C8 C:AYO9000 4.4 50.7 1.0 C21 C:AYO9000 4.5 41.7 1.0 CE2 C:PHE388 4.5 52.7 1.0 CE1 C:PHE388 4.5 46.1 1.0 CG C:PHE378 4.6 36.5 1.0 C34 C:AYO9000 4.6 39.8 1.0 C C:PHE377 4.7 43.1 1.0 O3 C:AYO9000 4.8 42.2 1.0 O30 C:AYO9000 4.8 49.5 1.0 CE1 C:PHE378 4.8 27.8 1.0 C13 C:AYO9000 4.9 36.2 1.0 CA C:PHE378 4.9 41.2 1.0

Chlorine binding site 4 out of 8 in the Discovery of the Second Generation Ror Gamma Inhibitors Composed of An Azole Scaffold.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Discovery of the Second Generation Ror Gamma Inhibitors Composed of An Azole Scaffold. within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl9000 b:49.3 occ:1.00 CL2 C:AYO9000 0.0 49.3 1.0 C22 C:AYO9000 1.7 46.0 1.0 C21 C:AYO9000 2.7 41.7 1.0 C23 C:AYO9000 2.7 44.0 1.0 OG C:SER404 3.4 66.8 1.0 CG1 C:VAL376 3.5 37.6 1.0 O C:ILE400 3.7 41.8 1.0 CG2 C:ILE400 3.7 52.4 1.0 CD2 C:PHE401 3.7 41.3 1.0 CE2 C:PHE401 3.9 35.7 1.0 C C:ILE400 3.9 44.6 1.0 C20 C:AYO9000 4.0 45.0 1.0 C24 C:AYO9000 4.0 43.2 1.0 CA C:PHE401 4.0 51.4 1.0 N C:PHE401 4.0 51.9 1.0 CB C:SER404 4.1 50.6 1.0 CG C:PHE401 4.1 37.2 1.0 CE C:MET365 4.3 37.4 1.0 CZ C:PHE401 4.4 32.4 1.0 CB C:ILE400 4.4 54.7 1.0 CB C:VAL376 4.6 46.6 1.0 CD1 C:PHE401 4.6 35.7 1.0 CD1 C:TYR369 4.6 50.2 1.0 C19 C:AYO9000 4.6 44.7 1.0 CB C:PHE401 4.7 45.7 1.0 CE1 C:PHE401 4.7 33.2 1.0 CA C:ILE400 4.8 52.8 1.0

Chlorine binding site 5 out of 8 in the Discovery of the Second Generation Ror Gamma Inhibitors Composed of An Azole Scaffold.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Discovery of the Second Generation Ror Gamma Inhibitors Composed of An Azole Scaffold. within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl9000 b:44.5 occ:1.00 CL1 E:AYO9000 0.0 44.5 1.0 C24 E:AYO9000 1.8 37.1 1.0 C19 E:AYO9000 2.7 39.1 1.0 C23 E:AYO9000 2.7 41.5 1.0 N2 E:AYO9000 2.9 43.9 1.0 O10 E:AYO9000 3.5 59.6 1.0 C11 E:AYO9000 3.6 56.7 1.0 C16 E:AYO9000 3.8 62.6 1.0 CZ E:PHE388 3.8 44.0 1.0 CG2 E:VAL376 3.8 50.6 1.0 C28 E:AYO9000 3.9 64.5 1.0 O E:PHE377 3.9 39.2 1.0 N9 E:AYO9000 3.9 50.9 1.0 C20 E:AYO9000 4.0 41.0 1.0 CD1 E:PHE378 4.0 35.3 1.0 C12 E:AYO9000 4.0 57.4 1.0 C22 E:AYO9000 4.1 45.7 1.0 C1 E:AYO9000 4.2 44.0 1.0 C8 E:AYO9000 4.3 59.1 1.0 CB E:VAL376 4.3 46.3 1.0 C34 E:AYO9000 4.4 64.7 1.0 CB E:PHE378 4.4 37.7 1.0 N31 E:AYO9000 4.5 62.6 1.0 C21 E:AYO9000 4.5 40.3 1.0 CE1 E:PHE388 4.5 45.7 1.0 CE2 E:PHE388 4.6 54.0 1.0 CG E:PHE378 4.7 36.9 1.0 C29 E:AYO9000 4.7 68.0 1.0 C E:PHE377 4.8 45.2 1.0 C4 E:AYO9000 4.9 48.6 1.0 CE1 E:PHE378 4.9 26.3 1.0 C13 E:AYO9000 4.9 44.7 1.0 CA E:PHE378 5.0 43.7 1.0

Chlorine binding site 6 out of 8 in the Discovery of the Second Generation Ror Gamma Inhibitors Composed of An Azole Scaffold.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Discovery of the Second Generation Ror Gamma Inhibitors Composed of An Azole Scaffold. within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl9000 b:59.9 occ:1.00 CL2 E:AYO9000 0.0 59.9 1.0 C22 E:AYO9000 1.8 45.7 1.0 C23 E:AYO9000 2.7 41.5 1.0 C21 E:AYO9000 2.8 40.3 1.0 CG2 E:ILE400 3.4 54.8 1.0 O E:ILE400 3.4 55.6 1.0 CD2 E:PHE401 3.5 48.4 1.0 OG E:SER404 3.6 45.8 1.0 C E:ILE400 3.6 43.9 1.0 CE2 E:PHE401 3.8 46.2 1.0 N E:PHE401 3.8 41.0 1.0 CG1 E:VAL376 3.9 57.4 1.0 CA E:PHE401 3.9 42.5 1.0 CG E:PHE401 4.0 41.8 1.0 C24 E:AYO9000 4.1 37.1 1.0 CB E:ILE400 4.1 54.6 1.0 C20 E:AYO9000 4.1 41.0 1.0 CB E:SER404 4.2 39.0 1.0 CE E:MET365 4.3 50.4 1.0 CZ E:PHE401 4.3 44.4 1.0 CA E:ILE400 4.5 50.5 1.0 CD1 E:PHE401 4.5 39.8 1.0 CB E:PHE401 4.5 46.4 1.0 C19 E:AYO9000 4.7 39.1 1.0 CE1 E:PHE401 4.7 45.2 1.0 CD1 E:TYR369 4.9 54.4 1.0 CB E:VAL376 4.9 46.3 1.0 C34 E:AYO9000 4.9 64.7 1.0

Chlorine binding site 7 out of 8 in the Discovery of the Second Generation Ror Gamma Inhibitors Composed of An Azole Scaffold.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Discovery of the Second Generation Ror Gamma Inhibitors Composed of An Azole Scaffold. within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl9000 b:53.4 occ:1.00 CL1 G:AYO9000 0.0 53.4 1.0 C24 G:AYO9000 1.7 44.6 1.0 C23 G:AYO9000 2.7 41.2 1.0 C19 G:AYO9000 2.7 37.8 1.0 N2 G:AYO9000 3.0 49.0 1.0 C11 G:AYO9000 3.5 59.1 1.0 C28 G:AYO9000 3.5 51.7 1.0 C16 G:AYO9000 3.5 64.2 1.0 O10 G:AYO9000 3.6 64.2 1.0 CZ G:PHE388 3.7 48.9 1.0 CG2 G:VAL376 3.9 53.6 1.0 C20 G:AYO9000 3.9 39.2 1.0 C22 G:AYO9000 3.9 45.0 1.0 CD1 G:PHE378 4.0 42.8 1.0 C12 G:AYO9000 4.0 55.8 1.0 O G:PHE377 4.1 39.8 1.0 N9 G:AYO9000 4.2 47.6 1.0 C29 G:AYO9000 4.2 60.4 1.0 C1 G:AYO9000 4.3 48.6 1.0 N31 G:AYO9000 4.3 68.0 1.0 CB G:VAL376 4.3 49.0 1.0 C8 G:AYO9000 4.4 53.3 1.0 CE2 G:PHE388 4.4 51.1 1.0 CE1 G:PHE388 4.4 47.8 1.0 C21 G:AYO9000 4.4 46.0 1.0 CB G:PHE378 4.5 47.8 1.0 O30 G:AYO9000 4.7 64.6 1.0 CG G:PHE378 4.7 43.9 1.0 C34 G:AYO9000 4.7 51.2 1.0 C13 G:AYO9000 4.8 48.6 1.0 CE1 G:PHE378 4.8 43.7 1.0 C35 G:AYO9000 4.9 60.3 1.0 C G:PHE377 4.9 44.1 1.0

Chlorine binding site 8 out of 8 in the Discovery of the Second Generation Ror Gamma Inhibitors Composed of An Azole Scaffold.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Discovery of the Second Generation Ror Gamma Inhibitors Composed of An Azole Scaffold. within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl9000 b:56.5 occ:1.00 CL2 G:AYO9000 0.0 56.5 1.0 C22 G:AYO9000 1.7 45.0 1.0 C21 G:AYO9000 2.7 46.0 1.0 C23 G:AYO9000 2.7 41.2 1.0 CG2 G:ILE400 3.3 69.1 1.0 OG G:SER404 3.5 52.5 1.0 O G:ILE400 3.5 45.1 1.0 C G:ILE400 3.7 43.2 1.0 CD2 G:PHE401 3.7 55.5 1.0 CG1 G:VAL376 3.9 58.3 1.0 N G:PHE401 3.9 41.7 1.0 CE2 G:PHE401 3.9 47.8 1.0 CA G:PHE401 4.0 48.2 1.0 C24 G:AYO9000 4.0 44.6 1.0 C20 G:AYO9000 4.0 39.2 1.0 CB G:ILE400 4.1 65.6 1.0 CG G:PHE401 4.1 46.5 1.0 CB G:SER404 4.1 40.7 1.0 CE G:MET365 4.2 42.6 1.0 CZ G:PHE401 4.5 46.1 1.0 CA G:ILE400 4.5 48.5 1.0 C19 G:AYO9000 4.6 37.8 1.0 CD1 G:PHE401 4.7 46.4 1.0 CB G:PHE401 4.7 46.0 1.0 CE1 G:PHE401 4.8 50.8 1.0 C34 G:AYO9000 4.8 51.2 1.0 CD1 G:TYR369 4.9 48.2 1.0 CB G:VAL376 4.9 49.0 1.0

M.Kotoku, T.Maeba, S.Fujioka, M.Yokota, N.Seki, K.Ito, Y.Suwa, T.Ikenogami, K.Hirata, Y.Hase, Y.Katsuda, N.Miyagawa, K.Arita, K.Asahina, M.Noguchi, A.Nomura, S.Doi, T.Adachi, P.Crowe, H.Tao, S.Thacher, H.Hashimoto, T.Suzuki, M.Shiozaki. Discovery of Second Generation Ror Gamma Inhibitors Composed of An Azole Scaffold. J. Med. Chem. V. 62 2837 2019.
ISSN: ISSN 1520-4804
PubMed: 30776227
DOI: 10.1021/ACS.JMEDCHEM.8B01567