Chlorine in PDB 6b33: Structure of Rorgt in Complex with A Novel Inverse Agonist 3

The structure of Structure of Rorgt in Complex with A Novel Inverse Agonist 3, PDB code: 6b33 was solved by R.J.Skene, I.Hoffman, G.Snell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.01 / 2.48
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	99.211, 99.211, 126.332, 90.00, 90.00, 120.00
R / Rfree (%)	19.3 / 23.9

The binding sites of Chlorine atom in the Structure of Rorgt in Complex with A Novel Inverse Agonist 3 (pdb code 6b33). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Rorgt in Complex with A Novel Inverse Agonist 3, PDB code: 6b33:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Rorgt in Complex with A Novel Inverse Agonist 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Rorgt in Complex with A Novel Inverse Agonist 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1000 b:58.8 occ:1.00 CL A:CF71000 0.0 58.8 1.0 C27 A:CF71000 1.7 57.3 1.0 C29 A:CF71000 2.7 56.0 1.0 C24 A:CF71000 2.7 54.4 1.0 C25 A:CF71000 3.0 53.8 1.0 SG A:CYS320 3.5 54.6 1.0 N26 A:CF71000 3.6 51.5 1.0 C6 A:CF71000 3.7 56.3 1.0 CE1 A:PHE378 3.7 53.5 1.0 CB A:CYS320 3.7 52.1 1.0 C3 A:CF71000 3.7 50.9 1.0 C5 A:CF71000 3.8 58.0 1.0 CA A:CYS320 3.8 51.7 1.0 C2 A:CF71000 3.9 55.4 1.0 N4 A:CF71000 3.9 59.1 1.0 C21 A:CF71000 4.0 56.1 1.0 C23 A:CF71000 4.0 55.3 1.0 O A:CYS320 4.1 51.2 1.0 CD1 A:PHE378 4.3 53.4 1.0 C7 A:CF71000 4.3 55.4 1.0 CB A:HIS323 4.3 50.9 1.0 C A:CYS320 4.5 51.3 1.0 C31 A:CF71000 4.5 57.3 1.0 C22 A:CF71000 4.5 55.6 1.0 CE2 A:PHE388 4.6 49.0 1.0 CZ A:PHE378 4.6 54.7 1.0 C39 A:CF71000 4.7 61.0 1.0 CD2 A:HIS323 4.7 53.7 1.0 CG A:HIS323 4.9 53.0 1.0 O19 A:CF71000 4.9 62.4 1.0 N A:CYS320 4.9 51.0 1.0 C8 A:CF71000 5.0 56.4 1.0

Chlorine binding site 2 out of 2 in the Structure of Rorgt in Complex with A Novel Inverse Agonist 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Rorgt in Complex with A Novel Inverse Agonist 3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1000 b:55.9 occ:1.00 CL B:CF71000 0.0 55.9 1.0 C27 B:CF71000 1.7 51.0 1.0 C24 B:CF71000 2.7 51.1 1.0 C29 B:CF71000 2.7 51.2 1.0 C25 B:CF71000 2.9 53.9 1.0 SG B:CYS320 3.5 58.5 1.0 N26 B:CF71000 3.6 53.4 1.0 C6 B:CF71000 3.7 57.8 1.0 CE1 B:PHE378 3.8 53.6 1.0 C5 B:CF71000 3.8 58.8 1.0 CB B:CYS320 3.8 55.8 1.0 CA B:CYS320 3.9 53.9 1.0 C3 B:CF71000 3.9 51.9 1.0 C2 B:CF71000 3.9 56.6 1.0 N4 B:CF71000 3.9 58.1 1.0 C23 B:CF71000 4.0 51.0 1.0 C21 B:CF71000 4.0 52.9 1.0 O B:CYS320 4.1 53.8 1.0 CB B:HIS323 4.2 48.3 1.0 CD1 B:PHE378 4.3 52.1 1.0 C7 B:CF71000 4.3 59.8 1.0 C B:CYS320 4.5 52.1 1.0 C22 B:CF71000 4.5 49.8 1.0 C31 B:CF71000 4.6 57.7 1.0 CD2 B:HIS323 4.6 51.9 1.0 CE2 B:PHE388 4.7 47.1 1.0 CG B:HIS323 4.7 52.3 1.0 CZ B:PHE378 4.8 53.4 1.0 C39 B:CF71000 4.8 58.5 1.0 O19 B:CF71000 5.0 60.2 1.0 N B:CYS320 5.0 54.9 1.0

A.Sato, Y.Fukase, M.Kono, A.Ochida, T.Oda, Y.Sasaki, N.Ishii, Y.Tomata, S.Fukumoto, Y.N.Imai, K.Uga, A.Shibata, M.Yamasaki, H.Nakagawa, M.Shirasaki, R.Skene, I.Hoffman, B.C.Sang, G.Snell, J.Shirai, S.Yamamoto. Design and Synthesis of Conformationally Constrained Ror Gamma T Inverse Agonists. Chemmedchem 2019.
ISSN: ESSN 1860-7187
PubMed: 31659845
DOI: 10.1002/CMDC.201900416