Chlorine in PDB 5c4t: Identification of A Novel Allosteric Binding Site For Rorgt Inhibitors

The structure of Identification of A Novel Allosteric Binding Site For Rorgt Inhibitors, PDB code: 5c4t was solved by G.Parthasarathy, S.Soisson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.45 / 1.77
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	107.270, 107.270, 100.390, 90.00, 90.00, 120.00
R / Rfree (%)	19.5 / 22.4

The structure of Identification of A Novel Allosteric Binding Site For Rorgt Inhibitors also contains other interesting chemical elements:

Fluorine

(F)

8 atoms

The binding sites of Chlorine atom in the Identification of A Novel Allosteric Binding Site For Rorgt Inhibitors (pdb code 5c4t). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Identification of A Novel Allosteric Binding Site For Rorgt Inhibitors, PDB code: 5c4t:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Identification of A Novel Allosteric Binding Site For Rorgt Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Identification of A Novel Allosteric Binding Site For Rorgt Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:26.1 occ:0.50 CL A:4Y6601 0.0 26.1 0.5 CL A:4Y6601 0.7 36.0 0.5 C9 A:4Y6601 1.7 24.1 0.5 C9 A:4Y6601 1.9 37.2 0.5 C10 A:4Y6601 2.7 24.9 0.5 C8 A:4Y6601 2.7 22.7 0.5 C10 A:4Y6601 2.8 39.0 0.5 C8 A:4Y6601 2.9 37.3 0.5 N A:4Y6601 2.9 31.0 0.5 C7 A:4Y6601 3.0 23.5 0.5 N A:4Y6601 3.1 23.1 0.5 N1 A:4Y6601 3.2 32.0 0.5 C7 A:4Y6601 3.2 34.9 0.5 N1 A:4Y6601 3.2 23.7 0.5 C A:LEU324 3.6 29.2 1.0 N A:THR325 3.6 25.8 1.0 O A:LEU324 3.6 26.9 1.0 CA A:THR325 3.7 25.6 1.0 C6 A:4Y6601 3.7 31.6 0.5 CB A:LEU324 3.8 27.5 1.0 O A:4Y6601 3.8 25.7 0.5 CG1 A:ILE328 3.8 26.1 1.0 CE A:MET358 3.8 30.9 1.0 OG1 A:THR325 3.8 36.9 1.0 C11 A:4Y6601 4.0 23.9 0.5 C13 A:4Y6601 4.0 24.0 0.5 C6 A:4Y6601 4.0 25.1 0.5 C11 A:4Y6601 4.1 40.0 0.5 C4 A:4Y6601 4.1 30.7 0.5 C13 A:4Y6601 4.1 40.5 0.5 O A:4Y6601 4.2 36.2 0.5 C20 A:4Y6601 4.2 33.2 0.5 C4 A:4Y6601 4.2 25.3 0.5 CA A:LEU324 4.3 27.5 1.0 C16 A:4Y6601 4.4 26.7 0.5 C5 A:4Y6601 4.4 29.6 0.5 C15 A:4Y6601 4.5 32.8 0.5 CB A:THR325 4.5 31.7 1.0 C12 A:4Y6601 4.5 23.3 0.5 C12 A:4Y6601 4.6 40.4 0.5 CB A:ILE328 4.6 28.1 1.0 CD1 A:LEU483 4.7 28.4 1.0 C5 A:4Y6601 4.7 23.4 0.5 O A:ALA321 4.7 30.0 1.0 C15 A:4Y6601 4.8 25.4 0.5 CD1 A:ILE328 4.9 27.9 1.0 C A:THR325 4.9 30.5 1.0

Chlorine binding site 2 out of 2 in the Identification of A Novel Allosteric Binding Site For Rorgt Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Identification of A Novel Allosteric Binding Site For Rorgt Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:36.0 occ:0.50 CL A:4Y6601 0.0 36.0 0.5 CL A:4Y6601 0.7 26.1 0.5 C9 A:4Y6601 1.7 24.1 0.5 C9 A:4Y6601 1.7 37.2 0.5 C8 A:4Y6601 2.6 22.7 0.5 C10 A:4Y6601 2.7 39.0 0.5 C10 A:4Y6601 2.7 24.9 0.5 C8 A:4Y6601 2.7 37.3 0.5 C7 A:4Y6601 2.9 23.5 0.5 C7 A:4Y6601 3.0 34.9 0.5 N1 A:4Y6601 3.2 32.0 0.5 N A:4Y6601 3.3 31.0 0.5 CE A:MET358 3.3 30.9 1.0 N1 A:4Y6601 3.3 23.7 0.5 CB A:LEU324 3.4 27.5 1.0 O A:4Y6601 3.5 25.7 0.5 N A:4Y6601 3.5 23.1 0.5 C A:LEU324 3.7 29.2 1.0 O A:LEU324 3.8 26.9 1.0 O A:4Y6601 3.9 36.2 0.5 N A:THR325 3.9 25.8 1.0 C13 A:4Y6601 3.9 24.0 0.5 C11 A:4Y6601 3.9 23.9 0.5 CD1 A:LEU483 4.0 28.4 1.0 C11 A:4Y6601 4.0 40.0 0.5 C13 A:4Y6601 4.0 40.5 0.5 CG1 A:ILE328 4.0 26.1 1.0 C4 A:4Y6601 4.2 30.7 0.5 CA A:LEU324 4.2 27.5 1.0 C6 A:4Y6601 4.2 31.6 0.5 CA A:THR325 4.2 25.6 1.0 C4 A:4Y6601 4.3 25.3 0.5 OG1 A:THR325 4.3 36.9 1.0 C12 A:4Y6601 4.4 23.3 0.5 C6 A:4Y6601 4.5 25.1 0.5 C12 A:4Y6601 4.5 40.4 0.5 CG A:LEU324 4.6 31.2 1.0 CD1 A:LEU324 4.7 30.3 1.0 C5 A:4Y6601 4.7 29.6 0.5 O A:ALA321 4.8 30.0 1.0 C20 A:4Y6601 4.9 33.2 0.5 SD A:MET358 4.9 32.8 1.0 CD1 A:ILE328 4.9 27.9 1.0 C5 A:4Y6601 5.0 23.4 0.5 C3 A:4Y6601 5.0 27.9 0.5

M.Scheepstra, S.Leysen, G.C.Van Almen, J.R.Miller, J.Piesvaux, V.Kutilek, H.Van Eenennaam, H.Zhang, K.Barr, S.Nagpal, S.M.Soisson, M.Kornienko, K.Wiley, N.Elsen, S.Sharma, C.C.Correll, B.W.Trotter, M.Van Der Stelt, A.Oubrie, C.Ottmann, G.Parthasarathy, L.Brunsveld. Identification of An Allosteric Binding Site For Ror Gamma T Inhibition. Nat Commun V. 6 8833 2015.
ISSN: ESSN 2041-1723
PubMed: 26640126
DOI: 10.1038/NCOMMS9833