Chlorine in PDB 7kco: Ror Gamma in Complex with SCR2 and Compound 3

The structure of Ror Gamma in Complex with SCR2 and Compound 3, PDB code: 7kco was solved by J.D.Durbin, S.Y.Guo, S.L.Stout, D.K.Clawson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.98 / 1.86
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.193, 86.114, 91.557, 90, 90, 90
R / Rfree (%)	19 / 23.1

The binding sites of Chlorine atom in the Ror Gamma in Complex with SCR2 and Compound 3 (pdb code 7kco). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Ror Gamma in Complex with SCR2 and Compound 3, PDB code: 7kco:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Ror Gamma in Complex with SCR2 and Compound 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ror Gamma in Complex with SCR2 and Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:34.2 occ:1.00 CL A:WB7601 0.0 34.2 1.0 C A:WB7601 1.7 32.5 1.0 C26 A:WB7601 2.7 32.0 1.0 C1 A:WB7601 2.7 31.4 1.0 C2 A:WB7601 3.0 30.3 1.0 CD2 A:LEU324 3.7 19.4 1.0 NE2 A:HIS479 3.7 15.1 1.0 O A:CYS320 3.8 13.1 1.0 N A:WB7601 3.8 28.7 1.0 C A:CYS320 3.8 13.2 1.0 OH A:TYR502 3.9 18.6 1.0 CE2 A:TYR502 3.9 14.7 1.0 C25 A:WB7601 4.0 31.6 1.0 C23 A:WB7601 4.0 31.7 1.0 CB A:CYS320 4.0 14.7 1.0 N A:ALA321 4.0 12.3 1.0 CA A:ALA321 4.1 11.9 1.0 CB A:LEU324 4.1 15.3 1.0 CD2 A:HIS479 4.3 14.8 1.0 C22 A:WB7601 4.3 28.1 1.0 CZ A:TYR502 4.4 15.9 1.0 C24 A:WB7601 4.5 31.1 1.0 CG A:LEU324 4.5 19.2 1.0 CA A:CYS320 4.6 13.0 1.0 CE1 A:HIS479 4.6 15.4 1.0 C21 A:WB7601 4.8 27.0 1.0 CB A:ALA321 4.9 11.2 1.0 C3 A:WB7601 4.9 27.5 1.0

Chlorine binding site 2 out of 2 in the Ror Gamma in Complex with SCR2 and Compound 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ror Gamma in Complex with SCR2 and Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:41.9 occ:1.00 CL B:WB7601 0.0 41.9 1.0 C B:WB7601 1.7 39.9 1.0 C26 B:WB7601 2.7 39.3 1.0 C1 B:WB7601 2.7 38.1 1.0 C2 B:WB7601 3.0 36.7 1.0 O B:CYS320 3.8 15.8 1.0 C B:CYS320 3.8 14.3 1.0 NE2 B:HIS479 3.8 21.1 1.0 CD2 B:LEU324 3.9 18.9 1.0 CB B:CYS320 3.9 13.2 1.0 N B:ALA321 3.9 12.8 1.0 OH B:TYR502 3.9 23.6 1.0 C25 B:WB7601 3.9 39.0 1.0 N B:WB7601 4.0 35.3 1.0 C23 B:WB7601 4.0 38.4 1.0 CE2 B:TYR502 4.1 19.9 1.0 CA B:ALA321 4.1 12.9 1.0 CB B:LEU324 4.2 14.0 1.0 CD2 B:HIS479 4.3 19.7 1.0 C22 B:WB7601 4.4 34.3 1.0 CZ B:TYR502 4.4 21.1 1.0 C24 B:WB7601 4.5 38.6 1.0 CA B:CYS320 4.5 13.0 1.0 CG B:LEU324 4.7 18.0 1.0 CE1 B:HIS479 4.8 21.8 1.0 CB B:ALA321 4.8 13.1 1.0 C21 B:WB7601 4.9 33.4 1.0

C.W.Lugar, C.A.Clarke, R.Morphy, H.Rudyk, S.Sapmaz, R.E.Stites, G.M.Vaught, K.Furness, H.B.Broughton, G.L.Durst, D.K.Clawson, S.L.Stout, S.Y.Guo, J.D.Durbin, K.R.Stayrook, D.D.Edmondson, K.Kikly, N.E.New, H.A.Bina, M.G.Chambers, P.Shetler, W.Y.Chang, V.C.Chang, R.Barr, W.H.Gough, J.P.Steele, B.Getman, N.Patel, B.M.Mathes, T.I.Richardson. Defining Target Engagement Required For Efficacy in Vivo at the Retinoic Acid Receptor-Related Orphan Receptor C2 (Ror Gamma T). J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 33852312
DOI: 10.1021/ACS.JMEDCHEM.0C01918