Chlorine in PDB 4ypq: Crystal Structure of the Ror(Gamma)T Ligand Binding Domain in Complex with 4-(1-(2-Chloro-6-(Trifluoromethyl)Benzoyl)-1H-Indazol-3-Yl) Benzoic Acid

The structure of Crystal Structure of the Ror(Gamma)T Ligand Binding Domain in Complex with 4-(1-(2-Chloro-6-(Trifluoromethyl)Benzoyl)-1H-Indazol-3-Yl) Benzoic Acid, PDB code: 4ypq was solved by S.Leysen, M.Scheepstra, G.C.Van Almen, C.Ottmann, L.Brunsveld, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.47 / 2.32
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	173.809, 173.809, 67.221, 90.00, 90.00, 120.00
R / Rfree (%)	17.5 / 22.9

The structure of Crystal Structure of the Ror(Gamma)T Ligand Binding Domain in Complex with 4-(1-(2-Chloro-6-(Trifluoromethyl)Benzoyl)-1H-Indazol-3-Yl) Benzoic Acid also contains other interesting chemical elements:

Fluorine	(F)	3 atoms
Magnesium	(Mg)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of the Ror(Gamma)T Ligand Binding Domain in Complex with 4-(1-(2-Chloro-6-(Trifluoromethyl)Benzoyl)-1H-Indazol-3-Yl) Benzoic Acid (pdb code 4ypq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of the Ror(Gamma)T Ligand Binding Domain in Complex with 4-(1-(2-Chloro-6-(Trifluoromethyl)Benzoyl)-1H-Indazol-3-Yl) Benzoic Acid, PDB code: 4ypq:

Chlorine binding site 1 out of 1 in the Crystal Structure of the Ror(Gamma)T Ligand Binding Domain in Complex with 4-(1-(2-Chloro-6-(Trifluoromethyl)Benzoyl)-1H-Indazol-3-Yl) Benzoic Acid


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 the Ror(Gamma)T Ligand Binding Domain in Complex with 4-(1-(2-Chloro-6-(Trifluoromethyl)Benzoyl)-1H-Indazol-3-Yl) Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:53.0 occ:1.00 CL A:4F1601 0.0 53.0 1.0 C10 A:4F1601 1.7 59.9 1.0 C11 A:4F1601 2.7 51.5 1.0 C9 A:4F1601 2.7 42.3 1.0 C8 A:4F1601 3.0 40.0 1.0 N A:4F1601 3.1 36.3 1.0 N1 A:4F1601 3.2 35.5 1.0 N A:THR325 3.6 36.4 1.0 O2 A:4F1601 3.7 35.7 1.0 C A:LEU324 3.7 34.7 1.0 O A:LEU324 3.7 44.3 1.0 CA A:THR325 3.8 39.5 1.0 OG1 A:THR325 3.8 39.7 1.0 CB A:LEU324 3.8 35.6 1.0 CG1 A:ILE328 3.9 27.8 1.0 C12 A:4F1601 4.0 40.3 1.0 C14 A:4F1601 4.0 50.4 1.0 C7 A:4F1601 4.0 39.3 1.0 C16 A:4F1601 4.2 33.6 1.0 CA A:LEU324 4.4 39.6 1.0 CB A:THR325 4.4 45.2 1.0 C13 A:4F1601 4.5 41.8 1.0 CD1 A:LEU483 4.5 30.9 1.0 O A:ALA321 4.5 38.8 1.0 C21 A:4F1601 4.7 35.1 1.0 CB A:ILE328 4.7 38.4 1.0 C5 A:4F1601 4.7 29.2 1.0 CD1 A:ILE328 4.9 28.6 1.0 C6 A:4F1601 4.9 42.8 1.0 CD1 A:LEU324 5.0 31.6 1.0 CG A:LEU324 5.0 41.0 1.0 C A:THR325 5.0 38.6 1.0

M.Scheepstra, S.Leysen, G.C.Van Almen, J.R.Miller, J.Piesvaux, V.Kutilek, H.Van Eenennaam, H.Zhang, K.Barr, S.Nagpal, S.M.Soisson, M.Kornienko, K.Wiley, N.Elsen, S.Sharma, C.C.Correll, B.W.Trotter, M.Van Der Stelt, A.Oubrie, C.Ottmann, G.Parthasarathy, L.Brunsveld. Identification of An Allosteric Binding Site For Ror Gamma T Inhibition. Nat Commun V. 6 8833 2015.
ISSN: ESSN 2041-1723
PubMed: 26640126
DOI: 10.1038/NCOMMS9833