Chlorine in PDB 5nu1: Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds

The structure of Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds, PDB code: 5nu1 was solved by J.Kallen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.76 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.389, 68.802, 82.866, 90.00, 102.92, 90.00
R / Rfree (%)	23.5 / 25.6

The binding sites of Chlorine atom in the Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds (pdb code 5nu1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds, PDB code: 5nu1:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:27.4 occ:1.00 CL2 A:8YB601 0.0 27.4 1.0 C28 A:8YB601 1.7 25.2 1.0 C27 A:8YB601 2.7 26.1 1.0 C23 A:8YB601 2.8 24.0 1.0 C21 A:8YB601 3.2 22.1 1.0 C19 A:8YB601 3.3 20.8 1.0 C18 A:8YB601 3.4 20.7 1.0 CD2 A:LEU324 3.5 14.3 0.5 C30 A:8YB601 3.5 21.8 1.0 C35 A:8YB601 3.8 22.5 1.0 CE A:MET365 3.9 23.7 1.0 C26 A:8YB601 4.0 25.8 1.0 C31 A:8YB601 4.1 22.4 1.0 C24 A:8YB601 4.1 25.2 1.0 O22 A:8YB601 4.2 21.8 1.0 N17 A:8YB601 4.3 19.5 1.0 S20 A:8YB601 4.4 19.3 1.0 CD2 A:LEU362 4.4 16.1 1.0 CD1 A:LEU324 4.5 14.9 0.5 CG A:LEU324 4.5 14.2 0.5 C25 A:8YB601 4.6 26.1 1.0 C34 A:8YB601 4.6 23.7 1.0 CE A:MET358 4.7 22.0 1.0 CG A:MET365 4.7 21.7 1.0 C32 A:8YB601 4.8 23.1 1.0 C16 A:8YB601 4.8 19.5 1.0 CD1 A:LEU324 4.9 14.3 0.5 CG2 A:ILE400 5.0 21.0 1.0 SD A:MET365 5.0 23.3 1.0

Chlorine binding site 2 out of 4 in the Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:25.2 occ:1.00 CL3 A:8YB601 0.0 25.2 1.0 C34 A:8YB601 1.8 23.7 1.0 C35 A:8YB601 2.7 22.5 1.0 C33 A:8YB601 2.8 23.4 1.0 OG A:SER404 3.5 22.9 1.0 CG2 A:VAL376 3.7 23.6 1.0 CG2 A:ILE400 3.7 21.0 1.0 CB A:VAL376 4.0 24.1 1.0 C30 A:8YB601 4.0 21.8 1.0 C32 A:8YB601 4.1 23.1 1.0 CG1 A:VAL376 4.1 23.4 1.0 CG A:MET365 4.1 21.7 1.0 CD1 A:PHE401 4.2 22.8 1.0 CE1 A:PHE401 4.2 22.8 1.0 CB A:SER404 4.3 23.4 1.0 O A:ILE400 4.4 20.1 1.0 CG A:PHE401 4.5 23.1 1.0 CA A:PHE401 4.5 22.8 1.0 C A:ILE400 4.5 21.8 1.0 C31 A:8YB601 4.6 22.4 1.0 CZ A:PHE401 4.6 22.9 1.0 N A:PHE401 4.6 21.8 1.0 CD1 A:TYR369 4.8 27.1 1.0 CD2 A:PHE401 4.8 22.3 1.0 CB A:ILE400 4.8 21.9 1.0 CE2 A:PHE401 4.9 23.1 1.0 O A:HOH760 4.9 44.6 1.0

Chlorine binding site 3 out of 4 in the Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:28.2 occ:1.00 CL2 B:8YB601 0.0 28.2 1.0 C28 B:8YB601 1.8 27.0 1.0 C27 B:8YB601 2.7 27.1 1.0 C23 B:8YB601 2.8 25.9 1.0 C21 B:8YB601 3.2 24.6 1.0 C19 B:8YB601 3.3 23.4 1.0 CD2 B:LEU324 3.4 16.3 0.5 C18 B:8YB601 3.4 23.1 1.0 C30 B:8YB601 3.5 24.6 1.0 C35 B:8YB601 3.9 25.2 1.0 CD1 B:LEU324 3.9 16.0 0.5 C26 B:8YB601 4.0 27.2 1.0 CE B:MET365 4.0 22.7 1.0 C31 B:8YB601 4.0 25.6 1.0 C24 B:8YB601 4.1 26.5 1.0 O22 B:8YB601 4.2 24.2 1.0 N17 B:8YB601 4.3 21.6 1.0 CG B:LEU324 4.3 16.2 0.5 S20 B:8YB601 4.4 22.0 1.0 C25 B:8YB601 4.6 27.1 1.0 C34 B:8YB601 4.7 26.4 1.0 CD2 B:LEU362 4.7 15.5 1.0 CE B:MET358 4.7 22.9 1.0 CD1 B:LEU324 4.7 16.5 0.5 CG B:MET365 4.8 21.0 1.0 CG1 B:VAL361 4.8 12.8 1.0 C16 B:8YB601 4.8 21.2 1.0 C32 B:8YB601 4.8 26.7 1.0

Chlorine binding site 4 out of 4 in the Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structural States of Rorgt: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:27.4 occ:1.00 CL3 B:8YB601 0.0 27.4 1.0 C34 B:8YB601 1.8 26.4 1.0 C35 B:8YB601 2.7 25.2 1.0 C33 B:8YB601 2.8 26.5 1.0 OG B:SER404 3.5 20.0 1.0 CG2 B:ILE400 3.6 19.4 1.0 CG2 B:VAL376 3.7 20.9 1.0 CB B:VAL376 4.0 21.0 1.0 C30 B:8YB601 4.0 24.6 1.0 C32 B:8YB601 4.1 26.7 1.0 CG B:MET365 4.1 21.0 1.0 CG1 B:VAL376 4.1 20.8 1.0 CE1 B:PHE401 4.2 20.1 1.0 CD1 B:PHE401 4.2 20.2 1.0 O B:ILE400 4.3 18.9 1.0 O B:HOH756 4.3 37.0 1.0 CB B:SER404 4.4 20.1 1.0 C B:ILE400 4.5 19.5 1.0 C31 B:8YB601 4.6 25.6 1.0 N B:PHE401 4.6 19.0 1.0 CZ B:PHE401 4.6 20.6 1.0 CG B:PHE401 4.6 20.0 1.0 CB B:ILE400 4.6 19.6 1.0 CA B:PHE401 4.7 19.5 1.0

J.Kallen, A.Izaac, C.Be, L.Arista, D.Orain, K.Kaupmann, C.Guntermann, K.Hoegenauer, S.Hintermann. Structural States of Ror Gamma T: X-Ray Elucidation of Molecular Mechanisms and Binding Interactions For Natural and Synthetic Compounds. Chemmedchem V. 12 1014 2017.
ISSN: ESSN 1860-7187
PubMed: 28590087
DOI: 10.1002/CMDC.201700278