Chlorine in PDB 6slz: Crystal Structure of Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist

The structure of Crystal Structure of Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist, PDB code: 6slz was solved by J.Amaudrut, M.A.Argiriadi, M.Barth, E.C.Breinlinger, D.J.Calderwood, K.P.Cusack, M.E.Kort, C.Montalbetti, D.Potin, O.Poupardin, L.Spitzer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.45 / 2.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	125.670, 56.330, 80.920, 90.00, 124.76, 90.00
R / Rfree (%)	20.6 / 27.8

The structure of Crystal Structure of Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist (pdb code 6slz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist, PDB code: 6slz:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist


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 Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:51.2 occ:1.00 CL1 A:LK8601 0.0 51.2 1.0 C19 A:LK8601 1.8 55.1 1.0 C18 A:LK8601 2.7 54.4 1.0 C20 A:LK8601 2.8 49.2 1.0 C17 A:LK8601 3.0 52.7 1.0 C26 A:LK8601 3.3 49.9 1.0 CD1 A:LEU324 3.4 56.2 1.0 O A:CYS320 3.6 50.4 1.0 O16 A:LK8601 3.6 53.1 1.0 O27 A:LK8601 3.7 47.4 1.0 CB A:HIS323 3.8 49.4 1.0 CB A:CYS320 3.8 48.9 1.0 CA A:CYS320 3.9 45.6 1.0 N28 A:LK8601 4.0 53.6 1.0 C21 A:LK8601 4.0 48.0 1.0 SG A:CYS320 4.1 52.1 1.0 C23 A:LK8601 4.1 50.2 1.0 C A:CYS320 4.1 46.2 1.0 C4 A:LK8601 4.3 54.0 1.0 CD2 A:HIS323 4.3 52.5 1.0 CE1 A:PHE378 4.4 46.6 1.0 C29 A:LK8601 4.4 60.8 1.0 CG A:HIS323 4.4 50.5 1.0 N A:LEU324 4.5 44.7 1.0 C22 A:LK8601 4.6 50.1 1.0 CG A:LEU324 4.6 53.3 1.0 C5 A:LK8601 4.7 53.5 1.0 CD2 A:LEU324 4.8 54.3 1.0 CA A:HIS323 4.9 43.2 1.0 CD1 A:PHE378 4.9 47.3 1.0 C A:HIS323 4.9 46.1 1.0 C30 A:LK8601 4.9 56.6 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist


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 Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:54.7 occ:1.00 CL2 A:LK8601 0.0 54.7 1.0 C23 A:LK8601 1.8 50.2 1.0 C22 A:LK8601 2.7 50.1 1.0 C18 A:LK8601 2.8 54.4 1.0 C17 A:LK8601 3.2 52.7 1.0 O16 A:LK8601 3.6 53.1 1.0 CZ A:PHE388 3.6 46.2 1.0 CE2 A:PHE388 3.7 43.5 1.0 CE A:MET365 3.9 81.6 1.0 C21 A:LK8601 4.0 48.0 1.0 CE1 A:PHE388 4.0 45.0 1.0 CE1 A:PHE401 4.1 39.0 1.0 C19 A:LK8601 4.1 55.1 1.0 CD2 A:PHE388 4.2 42.4 1.0 CG2 A:ILE400 4.3 42.7 1.0 CG1 A:VAL376 4.5 47.7 1.0 CD1 A:PHE388 4.5 44.3 1.0 CG A:PHE388 4.6 42.2 1.0 C20 A:LK8601 4.6 49.2 1.0 C4 A:LK8601 4.7 54.0 1.0 CZ A:PHE401 4.8 39.3 1.0 CD1 A:PHE401 4.9 38.3 1.0 SD A:MET365 4.9 85.4 1.0 CD1 A:ILE397 4.9 49.0 1.0 CD1 A:ILE400 5.0 52.1 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:45.2 occ:1.00 CL1 B:LK8601 0.0 45.2 1.0 C19 B:LK8601 1.8 46.9 1.0 C18 B:LK8601 2.7 49.6 1.0 C20 B:LK8601 2.7 44.4 1.0 C17 B:LK8601 3.0 49.2 1.0 C26 B:LK8601 3.3 50.2 1.0 CD1 B:LEU324 3.4 48.8 1.0 O B:CYS320 3.4 43.7 1.0 CB B:HIS323 3.6 46.6 1.0 O27 B:LK8601 3.7 52.7 1.0 O16 B:LK8601 3.8 60.1 1.0 CA B:CYS320 3.9 48.6 1.0 C21 B:LK8601 4.0 43.8 1.0 C23 B:LK8601 4.0 42.9 1.0 N28 B:LK8601 4.0 53.4 1.0 C B:CYS320 4.1 49.9 1.0 CB B:CYS320 4.2 54.1 1.0 CE1 B:PHE378 4.2 52.7 1.0 SG B:CYS320 4.3 52.8 1.0 C4 B:LK8601 4.3 61.1 1.0 N B:LEU324 4.4 46.1 1.0 C29 B:LK8601 4.4 54.9 1.0 CG B:HIS323 4.4 52.0 1.0 CD2 B:HIS323 4.5 51.5 1.0 C22 B:LK8601 4.5 44.0 1.0 CG B:LEU324 4.6 41.6 1.0 C B:HIS323 4.7 47.0 1.0 CA B:HIS323 4.7 46.6 1.0 C5 B:LK8601 4.7 61.9 1.0 CD1 B:PHE378 4.7 51.3 1.0 CD2 B:LEU324 4.8 41.2 1.0 C30 B:LK8601 5.0 55.1 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:48.7 occ:1.00 CL2 B:LK8601 0.0 48.7 1.0 C23 B:LK8601 1.8 42.9 1.0 C22 B:LK8601 2.7 44.0 1.0 C18 B:LK8601 2.8 49.6 1.0 C17 B:LK8601 3.1 49.2 1.0 O16 B:LK8601 3.2 60.1 1.0 CZ B:PHE388 3.6 41.3 1.0 CE2 B:PHE388 3.7 41.2 1.0 C21 B:LK8601 4.0 43.8 1.0 CE B:MET365 4.0 60.4 1.0 C19 B:LK8601 4.0 46.9 1.0 CE1 B:PHE401 4.1 44.6 1.0 CE1 B:PHE388 4.1 41.6 1.0 CG2 B:ILE400 4.1 44.9 1.0 CD2 B:PHE388 4.3 40.8 1.0 C4 B:LK8601 4.4 61.1 1.0 CG1 B:VAL376 4.4 48.4 1.0 C20 B:LK8601 4.5 44.4 1.0 CD1 B:PHE388 4.7 40.1 1.0 SD B:MET365 4.7 71.4 1.0 CG B:PHE388 4.7 40.8 1.0 CD1 B:ILE397 4.8 53.2 1.0 CD1 B:PHE401 4.8 39.5 1.0 CZ B:PHE401 4.9 41.3 1.0 C5 B:LK8601 5.0 61.9 1.0

J.Amaudrut, M.A.Argiriadi, M.Barth, E.C.Breinlinger, D.J.Calderwood, K.P.Cusack, M.E.Kort, C.Montalbetti, D.Potin, O.Poupardin, L.Spitzer. Crystal Structure of Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist To Be Published.