Chlorine in PDB 6q2w: Crystal Structure of Human Ror Gamma Lbd in Complex with A Quinoline Sulfonamide Inverse Agonist

The structure of Crystal Structure of Human Ror Gamma Lbd in Complex with A Quinoline Sulfonamide Inverse Agonist, PDB code: 6q2w was solved by F.Ciesielski, 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)	46.20 / 1.99
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	127.120, 56.200, 81.400, 90.00, 125.06, 90.00
R / Rfree (%)	18.7 / 23.2

The structure of Crystal Structure of Human Ror Gamma Lbd in Complex with A Quinoline Sulfonamide 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 Quinoline Sulfonamide Inverse Agonist (pdb code 6q2w). 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 Quinoline Sulfonamide Inverse Agonist, PDB code: 6q2w:
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 Quinoline Sulfonamide 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 Quinoline Sulfonamide Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:62.8 occ:1.00 CL7 A:HBW1001 0.0 62.8 1.0 C2 A:HBW1001 1.8 51.2 1.0 O32 A:HBW1001 2.7 79.8 1.0 C1 A:HBW1001 2.7 44.2 1.0 C3 A:HBW1001 2.8 56.1 1.0 C9 A:HBW1001 3.0 46.8 1.0 S30 A:HBW1001 3.2 64.5 1.0 C37 A:HBW1001 3.7 71.0 1.0 O10 A:HBW1001 3.7 46.3 1.0 O A:CYS320 3.8 37.6 1.0 CD1 A:LEU324 3.9 46.1 1.0 CB A:HIS323 4.0 39.2 1.0 CB A:CYS320 4.0 44.2 1.0 CA A:CYS320 4.0 42.0 1.0 N33 A:HBW1001 4.0 65.5 1.0 C6 A:HBW1001 4.0 40.0 1.0 C4 A:HBW1001 4.1 42.0 1.0 CE1 A:PHE378 4.1 46.2 1.0 SG A:CYS320 4.2 43.6 1.0 C11 A:HBW1001 4.3 47.0 1.0 C A:CYS320 4.4 40.2 1.0 O31 A:HBW1001 4.4 82.9 1.0 CD1 A:PHE378 4.5 40.1 1.0 C5 A:HBW1001 4.5 42.4 1.0 CD2 A:LEU324 4.6 43.4 1.0 C12 A:HBW1001 4.7 47.4 1.0 N A:LEU324 4.7 34.0 1.0 CG A:HIS323 4.7 41.2 1.0 CD2 A:HIS323 4.8 41.0 1.0 CG A:LEU324 4.8 43.0 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Human Ror Gamma Lbd in Complex with A Quinoline Sulfonamide 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 Quinoline Sulfonamide Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:45.6 occ:1.00 CL8 A:HBW1001 0.0 45.6 1.0 C6 A:HBW1001 1.8 40.0 1.0 C1 A:HBW1001 2.7 44.2 1.0 C5 A:HBW1001 2.7 42.4 1.0 C9 A:HBW1001 3.0 46.8 1.0 O10 A:HBW1001 3.3 46.3 1.0 CZ A:PHE388 3.8 34.8 1.0 CE2 A:PHE388 3.9 35.8 1.0 CE1 A:PHE401 3.9 34.1 1.0 C2 A:HBW1001 4.0 51.2 1.0 C4 A:HBW1001 4.0 42.0 1.0 SD A:MET365 4.1 54.7 1.0 CG1 A:VAL376 4.3 38.8 1.0 CE1 A:PHE388 4.4 37.5 1.0 CG2 A:ILE400 4.4 37.1 1.0 CD2 A:PHE388 4.5 37.2 1.0 C11 A:HBW1001 4.6 47.0 1.0 C3 A:HBW1001 4.6 56.1 1.0 CD1 A:PHE401 4.6 34.7 1.0 CZ A:PHE401 4.7 34.5 1.0 CE A:MET365 4.7 50.8 1.0 CG2 A:VAL376 4.9 39.8 1.0 CD1 A:PHE388 4.9 34.9 1.0 CG A:PHE388 5.0 35.9 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Human Ror Gamma Lbd in Complex with A Quinoline Sulfonamide 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 Quinoline Sulfonamide Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1001 b:71.4 occ:1.00 CL7 B:HBW1001 0.0 71.4 1.0 C2 B:HBW1001 1.8 54.1 1.0 C1 B:HBW1001 2.8 48.3 1.0 O32 B:HBW1001 2.8 50.3 1.0 C3 B:HBW1001 2.9 52.5 1.0 C9 B:HBW1001 3.0 49.7 1.0 S30 B:HBW1001 3.3 52.1 1.0 O10 B:HBW1001 3.5 48.0 1.0 CD1 B:LEU324 3.5 58.8 1.0 C37 B:HBW1001 3.6 52.2 1.0 CB B:CYS320 3.7 39.3 1.0 SG B:CYS320 3.8 46.7 1.0 N33 B:HBW1001 3.9 56.4 1.0 O B:CYS320 4.0 33.9 1.0 CA B:CYS320 4.0 35.8 1.0 C6 B:HBW1001 4.1 48.3 1.0 C11 B:HBW1001 4.1 46.7 1.0 C4 B:HBW1001 4.2 45.8 1.0 CE1 B:PHE378 4.3 36.0 1.0 CB B:HIS323 4.3 38.1 1.0 C B:CYS320 4.5 36.8 1.0 C12 B:HBW1001 4.5 46.8 1.0 ND1 B:HIS323 4.6 47.1 1.0 O31 B:HBW1001 4.6 66.3 1.0 C5 B:HBW1001 4.6 50.0 1.0 CD1 B:PHE378 4.8 32.7 1.0 CE1 B:PHE388 4.8 34.6 1.0 C36 B:HBW1001 4.9 54.1 1.0 CG B:LEU324 4.9 50.5 1.0 CG B:HIS323 5.0 44.1 1.0 C16 B:HBW1001 5.0 41.8 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Human Ror Gamma Lbd in Complex with A Quinoline Sulfonamide 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 Quinoline Sulfonamide Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1001 b:50.8 occ:1.00 CL8 B:HBW1001 0.0 50.8 1.0 C6 B:HBW1001 1.8 48.3 1.0 C1 B:HBW1001 2.7 48.3 1.0 C5 B:HBW1001 2.8 50.0 1.0 C9 B:HBW1001 2.9 49.7 1.0 O10 B:HBW1001 3.4 48.0 1.0 CE1 B:PHE401 3.9 36.2 1.0 CE2 B:PHE388 3.9 33.2 1.0 CZ B:PHE388 4.0 32.4 1.0 C2 B:HBW1001 4.0 54.1 1.0 CG2 B:ILE400 4.0 31.1 1.0 C4 B:HBW1001 4.1 45.8 1.0 SD B:MET365 4.2 55.1 1.0 CE B:MET365 4.4 55.8 1.0 CD2 B:PHE388 4.4 34.6 1.0 CD1 B:PHE401 4.5 39.2 1.0 CE1 B:PHE388 4.6 34.6 1.0 C3 B:HBW1001 4.6 52.5 1.0 C11 B:HBW1001 4.6 46.7 1.0 CG1 B:VAL376 4.7 38.3 1.0 CG2 B:ILE397 4.8 33.3 1.0 CZ B:PHE401 4.8 37.0 1.0 CB B:ILE400 4.9 33.0 1.0 CG B:PHE388 4.9 32.0 1.0 CD1 B:ILE397 5.0 40.5 1.0

J.Amaudrut, M.A.Argiriadi, M.Barth, E.C.Breinlinger, D.Bressac, P.Broqua, D.J.Calderwood, M.Chatar, K.P.Cusack, S.B.Gauld, S.Jacquet, R.V.Kamath, M.E.Kort, V.Lepais, J.M.Luccarini, P.Masson, C.Montalbetti, L.Mounier, D.Potin, O.Poupardin, S.Rouaud, L.Spitzer, C.D.Wallace. Discovery of Novel Quinoline Sulphonamide Derivatives As Potent, Selective and Orally Active Ror Gamma Inverse Agonists. Bioorg.Med.Chem.Lett. V. 29 1799 2019.
ISSN: ESSN 1464-3405
PubMed: 31101472
DOI: 10.1016/J.BMCL.2019.05.015