Chlorine in PDB 6fzu: Rorgt (264-518;C455S) in Complex with the Fragment ("Cpd-1") and RIP140 Peptide at 1.80A

The structure of Rorgt (264-518;C455S) in Complex with the Fragment ("Cpd-1") and RIP140 Peptide at 1.80A, PDB code: 6fzu was solved by J.Kallen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.80 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.918, 67.874, 82.451, 90.00, 101.85, 90.00
R / Rfree (%)	21.5 / 25.1

The binding sites of Chlorine atom in the Rorgt (264-518;C455S) in Complex with the Fragment ("Cpd-1") and RIP140 Peptide at 1.80A (pdb code 6fzu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Rorgt (264-518;C455S) in Complex with the Fragment ("Cpd-1") and RIP140 Peptide at 1.80A, PDB code: 6fzu:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Rorgt (264-518;C455S) in Complex with the Fragment ("Cpd-1") and RIP140 Peptide at 1.80A


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 the Fragment ("Cpd-1") and RIP140 Peptide at 1.80A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:39.1 occ:1.00 CL9 A:EE8601 0.0 39.1 1.0 C5 A:EE8601 1.8 39.3 1.0 C2 A:EE8601 2.7 37.9 1.0 C8 A:EE8601 2.7 39.5 1.0 O12 A:EE8601 3.0 41.4 1.0 O A:CYS320 3.6 20.5 1.0 CB A:CYS320 3.8 20.0 1.0 CA A:CYS320 3.9 20.6 1.0 SG A:CYS320 4.0 22.2 1.0 CB A:HIS323 4.0 22.1 1.0 C1 A:EE8601 4.0 37.5 1.0 C6 A:EE8601 4.0 39.0 1.0 C13 A:EE8601 4.2 42.3 1.0 C A:CYS320 4.2 20.4 1.0 CE1 A:PHE378 4.2 27.9 1.0 N A:LEU324 4.5 21.4 1.0 C3 A:EE8601 4.5 37.7 1.0 CD1 A:PHE378 4.6 27.8 1.0 O A:HOH811 4.6 53.8 1.0 CD2 A:HIS323 4.8 24.2 1.0 CG A:HIS323 4.8 24.8 1.0 O A:HOH806 4.8 52.1 1.0 C A:HIS323 5.0 21.6 1.0 O A:HOH807 5.0 46.4 1.0

Chlorine binding site 2 out of 2 in the Rorgt (264-518;C455S) in Complex with the Fragment ("Cpd-1") and RIP140 Peptide at 1.80A


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 the Fragment ("Cpd-1") and RIP140 Peptide at 1.80A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:43.2 occ:1.00 CL9 B:EE8601 0.0 43.2 1.0 C5 B:EE8601 1.7 42.3 1.0 C2 B:EE8601 2.7 41.3 1.0 C8 B:EE8601 2.7 42.4 1.0 O12 B:EE8601 2.9 43.6 1.0 O B:CYS320 3.4 21.1 1.0 CB B:HIS323 3.6 20.8 1.0 CA B:CYS320 3.8 22.7 1.0 CB B:CYS320 3.8 22.5 1.0 C1 B:EE8601 4.0 41.0 1.0 C B:CYS320 4.0 22.1 1.0 C6 B:EE8601 4.0 41.4 1.0 SG B:CYS320 4.1 26.0 1.0 CE1 B:PHE378 4.2 24.1 1.0 C13 B:EE8601 4.3 44.2 1.0 N B:LEU324 4.3 19.7 1.0 CG B:HIS323 4.4 23.4 1.0 CD2 B:HIS323 4.4 23.9 1.0 C3 B:EE8601 4.5 41.2 1.0 C14 B:EE8601 4.6 44.0 1.0 C B:HIS323 4.7 19.7 1.0 CA B:HIS323 4.7 20.5 1.0 CD1 B:PHE378 4.7 24.0 1.0 O11 B:EE8601 4.8 41.5 1.0 CB B:LEU324 4.9 21.0 1.0 CA B:LEU324 4.9 20.0 1.0

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