Chlorine in PDB 4xt9: Rorgamma (263-509) Complexed with GSK2435341A and SRC2

The structure of Rorgamma (263-509) Complexed with GSK2435341A and SRC2, PDB code: 4xt9 was solved by Y.Wang, Y.Ma, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.58 / 2.25
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	62.000, 62.000, 154.700, 90.00, 90.00, 90.00
R / Rfree (%)	21.4 / 24.5

The binding sites of Chlorine atom in the Rorgamma (263-509) Complexed with GSK2435341A and SRC2 (pdb code 4xt9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Rorgamma (263-509) Complexed with GSK2435341A and SRC2, PDB code: 4xt9:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Rorgamma (263-509) Complexed with GSK2435341A and SRC2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Rorgamma (263-509) Complexed with GSK2435341A and SRC2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:28.8 occ:1.00 CL1 A:43V601 0.0 28.8 1.0 C20 A:43V601 1.7 27.7 1.0 C19 A:43V601 2.7 26.9 1.0 C21 A:43V601 2.7 27.9 1.0 CG2 A:ILE400 3.5 17.9 1.0 CG2 A:VAL376 3.7 19.9 1.0 OG A:SER404 3.8 21.1 1.0 CB A:VAL376 3.9 20.4 1.0 CD1 A:PHE401 4.0 19.3 1.0 CE1 A:PHE401 4.0 19.8 1.0 C22 A:43V601 4.0 27.8 1.0 CG A:MET365 4.0 21.3 1.0 C18 A:43V601 4.0 26.4 1.0 CG1 A:VAL376 4.2 19.3 1.0 O A:ILE400 4.3 18.5 1.0 CG A:PHE401 4.4 19.9 1.0 CZ A:PHE401 4.4 20.0 1.0 N A:PHE401 4.4 18.9 1.0 C A:ILE400 4.4 18.7 1.0 CA A:PHE401 4.4 19.3 1.0 CB A:SER404 4.5 20.9 1.0 C23 A:43V601 4.5 27.2 1.0 CB A:ILE400 4.6 18.5 1.0 CD2 A:PHE401 4.7 20.7 1.0 CE2 A:PHE401 4.7 20.6 1.0 CD1 A:TYR369 4.8 20.5 1.0 SD A:MET365 4.9 25.1 1.0

Chlorine binding site 2 out of 2 in the Rorgamma (263-509) Complexed with GSK2435341A and SRC2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Rorgamma (263-509) Complexed with GSK2435341A and SRC2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:28.7 occ:1.00 CL2 A:43V601 0.0 28.7 1.0 C23 A:43V601 1.7 27.2 1.0 C22 A:43V601 2.7 27.8 1.0 C18 A:43V601 2.8 26.4 1.0 C12 A:43V601 3.1 24.9 1.0 C10 A:43V601 3.2 25.7 1.0 C11 A:43V601 3.3 25.4 1.0 C17 A:43V601 3.4 25.0 1.0 CE2 A:PHE388 3.5 21.6 1.0 C13 A:43V601 3.5 25.1 1.0 CD2 A:PHE388 3.7 21.5 1.0 SG A:CYS320 3.9 18.6 1.0 C21 A:43V601 4.0 27.9 1.0 C19 A:43V601 4.0 26.9 1.0 CZ A:PHE388 4.0 21.3 1.0 C16 A:43V601 4.1 25.6 1.0 C14 A:43V601 4.1 25.9 1.0 N2 A:43V601 4.3 25.6 1.0 CD1 A:ILE397 4.3 21.9 1.0 C15 A:43V601 4.4 25.6 1.0 CG A:PHE388 4.5 21.6 1.0 C20 A:43V601 4.5 27.7 1.0 CB A:CYS320 4.6 17.4 1.0 CE1 A:PHE388 4.7 21.1 1.0 S2 A:43V601 4.8 24.8 1.0 CD1 A:LEU391 4.8 20.1 1.0 CD1 A:PHE388 4.9 21.4 1.0 CE1 A:PHE378 4.9 21.1 1.0

Y.Wang, T.Yang, Q.Liu, Y.Ma, L.Yang, L.Zhou, Z.Xiang, Z.Cheng, S.Lu, L.A.Orband-Miller, W.Zhang, Q.Wu, K.Zhang, Y.Li, J.N.Xiang, J.D.Elliott, S.Leung, F.Ren, X.Lin. Discovery of N-(4-Aryl-5-Aryloxy-Thiazol-2-Yl)-Amides As Potent Ror Gamma T Inverse Agonists Bioorg.Med.Chem. V. 23 5293 2015.
ISSN: ESSN 1464-3391
PubMed: 26277758
DOI: 10.1016/J.BMC.2015.07.068