Chlorine in PDB 6g07: Rorgt (264-518;C455S) in Complex with Inverse Agonist "Cpd-9" and RIP140 Peptide at 1.66A

The structure of Rorgt (264-518;C455S) in Complex with Inverse Agonist "Cpd-9" and RIP140 Peptide at 1.66A, PDB code: 6g07 was solved by J.Kallen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.38 / 1.66
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	85.935, 68.058, 96.522, 90.00, 110.83, 90.00
R / Rfree (%)	21.4 / 23.3

The binding sites of Chlorine atom in the Rorgt (264-518;C455S) in Complex with Inverse Agonist "Cpd-9" and RIP140 Peptide at 1.66A (pdb code 6g07). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Rorgt (264-518;C455S) in Complex with Inverse Agonist "Cpd-9" and RIP140 Peptide at 1.66A, PDB code: 6g07:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Rorgt (264-518;C455S) in Complex with Inverse Agonist "Cpd-9" and RIP140 Peptide at 1.66A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Rorgt (264-518;C455S) in Complex with Inverse Agonist "Cpd-9" and RIP140 Peptide at 1.66A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:23.8 occ:1.00 CL8 A:EEZ601 0.0 23.8 1.0 C2 A:EEZ601 1.8 21.7 1.0 C1 A:EEZ601 2.7 20.6 1.0 C3 A:EEZ601 2.7 21.4 1.0 O7 A:EEZ601 3.0 22.5 1.0 O A:CYS320 3.6 15.8 1.0 CB A:CYS320 3.8 16.6 1.0 CA A:CYS320 3.9 16.5 1.0 N4 A:EEZ601 4.0 20.4 1.0 C6 A:EEZ601 4.0 19.2 1.0 SG A:CYS320 4.0 18.1 1.0 C A:CYS320 4.2 16.1 1.0 CB A:HIS323 4.3 15.8 1.0 CE1 A:PHE378 4.4 16.5 1.0 C10 A:EEZ601 4.4 23.8 1.0 C5 A:EEZ601 4.5 19.5 1.0 N A:LEU324 4.6 15.7 1.0 CD1 A:PHE378 4.8 16.9 1.0 CB A:LEU324 4.8 16.6 1.0 C12 A:EEZ601 4.8 24.8 1.0

Chlorine binding site 2 out of 4 in the Rorgt (264-518;C455S) in Complex with Inverse Agonist "Cpd-9" and RIP140 Peptide at 1.66A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Rorgt (264-518;C455S) in Complex with Inverse Agonist "Cpd-9" and RIP140 Peptide at 1.66A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:23.1 occ:1.00 CL8 B:EEZ601 0.0 23.1 1.0 C2 B:EEZ601 1.7 19.6 1.0 C3 B:EEZ601 2.7 19.4 1.0 C1 B:EEZ601 2.7 19.0 1.0 O7 B:EEZ601 3.0 20.2 1.0 CD2 B:LEU324 3.6 16.3 0.5 CG B:LEU324 3.7 15.8 0.5 CB B:CYS320 3.7 16.7 1.0 O B:CYS320 3.8 17.0 1.0 SG B:CYS320 3.8 18.1 1.0 CA B:CYS320 3.9 16.7 1.0 N4 B:EEZ601 4.0 18.1 1.0 C6 B:EEZ601 4.0 17.8 1.0 C B:CYS320 4.2 16.7 1.0 CE1 B:PHE378 4.2 13.2 1.0 CD1 B:LEU324 4.3 18.0 0.5 CD1 B:LEU324 4.3 15.8 0.5 C10 B:EEZ601 4.4 20.8 1.0 CB B:HIS323 4.4 16.0 1.0 C5 B:EEZ601 4.5 17.7 1.0 CD1 B:PHE378 4.6 14.4 1.0 N B:LEU324 4.7 16.0 1.0 CE1 B:PHE388 4.8 18.6 1.0 C12 B:EEZ601 4.8 21.3 1.0 CB B:LEU324 4.9 15.9 0.5 CB B:LEU324 4.9 16.2 0.5

Chlorine binding site 3 out of 4 in the Rorgt (264-518;C455S) in Complex with Inverse Agonist "Cpd-9" and RIP140 Peptide at 1.66A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Rorgt (264-518;C455S) in Complex with Inverse Agonist "Cpd-9" and RIP140 Peptide at 1.66A within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl601 b:23.5 occ:1.00 CL8 C:EEZ601 0.0 23.5 1.0 C2 C:EEZ601 1.7 21.1 1.0 C3 C:EEZ601 2.7 21.7 1.0 C1 C:EEZ601 2.7 20.3 1.0 O7 C:EEZ601 3.0 22.3 1.0 CG C:LEU324 3.7 16.8 0.5 CD2 C:LEU324 3.7 17.3 0.5 O C:CYS320 3.7 16.2 1.0 CB C:CYS320 3.8 16.7 1.0 CA C:CYS320 3.9 16.7 1.0 N4 C:EEZ601 4.0 20.6 1.0 SG C:CYS320 4.0 18.1 1.0 C6 C:EEZ601 4.0 19.1 1.0 C C:CYS320 4.3 16.3 1.0 CD1 C:LEU324 4.4 16.9 0.5 CB C:HIS323 4.4 16.3 1.0 CE1 C:PHE378 4.4 17.1 1.0 C10 C:EEZ601 4.4 23.4 1.0 C5 C:EEZ601 4.5 19.5 1.0 N C:LEU324 4.6 16.6 1.0 CD1 C:PHE378 4.7 17.7 1.0 CD1 C:LEU324 4.7 18.6 0.5 C12 C:EEZ601 4.7 24.8 1.0 CB C:LEU324 4.8 16.8 0.5 CB C:LEU324 4.9 17.2 0.5 C11 C:EEZ601 5.0 23.8 1.0

Chlorine binding site 4 out of 4 in the Rorgt (264-518;C455S) in Complex with Inverse Agonist "Cpd-9" and RIP140 Peptide at 1.66A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Rorgt (264-518;C455S) in Complex with Inverse Agonist "Cpd-9" and RIP140 Peptide at 1.66A within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl601 b:24.5 occ:1.00 CL8 D:EEZ601 0.0 24.5 1.0 C2 D:EEZ601 1.8 21.9 1.0 C3 D:EEZ601 2.7 22.1 1.0 C1 D:EEZ601 2.7 20.9 1.0 O7 D:EEZ601 3.0 22.8 1.0 CG D:LEU324 3.6 15.1 0.5 O D:CYS320 3.7 15.3 1.0 CB D:CYS320 3.8 15.2 1.0 CD2 D:LEU324 3.9 15.3 0.5 CA D:CYS320 4.0 15.4 1.0 N4 D:EEZ601 4.0 20.5 1.0 C6 D:EEZ601 4.0 20.0 1.0 SG D:CYS320 4.1 17.1 1.0 CD1 D:LEU324 4.2 15.6 0.5 C D:CYS320 4.3 15.1 1.0 CB D:HIS323 4.3 14.3 1.0 C10 D:EEZ601 4.4 23.6 1.0 CE1 D:PHE378 4.4 14.1 1.0 C5 D:EEZ601 4.5 20.7 1.0 N D:LEU324 4.5 14.8 1.0 CD1 D:PHE378 4.7 15.1 1.0 CB D:LEU324 4.8 14.9 0.5 C12 D:EEZ601 4.8 24.4 1.0 CB D:LEU324 4.8 15.0 0.5 CA D:LEU324 5.0 14.9 0.5 CA D:LEU324 5.0 15.0 0.5

D.A.Carcache, A.Vulpetti, J.Kallen, H.Mattes, D.Orain, R.Stringer, E.Vangrevelinghe, R.M.Wolf, K.Kaupmann, J.Ottl, J.Dawson, N.G.Cooke, K.Hoegenauer, A.Billich, J.Wagner, C.Guntermann, S.Hintermann. Optimizing A Weakly Binding Fragment Into A Potent Ror Gamma T Inverse Agonist with Efficacy in An in Vivo Inflammation Model. J. Med. Chem. V. 61 6724 2018.
ISSN: ISSN 1520-4804
PubMed: 29990434
DOI: 10.1021/ACS.JMEDCHEM.8B00529