Fluorine in PDB 5c4s: 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: 5c4s 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)	42.96 / 2.23
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	108.450, 108.450, 106.300, 90.00, 90.00, 120.00
R / Rfree (%)	22.5 / 26.1

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

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Identification of A Novel Allosteric Binding Site For Rorgt Inhibitors (pdb code 5c4s). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the Identification of A Novel Allosteric Binding Site For Rorgt Inhibitors, PDB code: 5c4s:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in the Identification of A Novel Allosteric Binding Site For Rorgt Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F601 b:65.2 occ:1.00 F4 A:4Y5601 0.0 65.2 1.0 C16 A:4Y5601 1.4 57.4 1.0 C17 A:4Y5601 2.3 53.9 1.0 C15 A:4Y5601 2.4 52.3 1.0 F A:4Y5601 2.7 56.1 1.0 C6 A:4Y5601 2.8 54.1 1.0 C4 A:4Y5601 3.1 56.0 1.0 C5 A:4Y5601 3.2 56.3 1.0 CD2 A:LEU501 3.6 70.2 1.0 CG A:LEU505 3.6 80.6 1.0 C18 A:4Y5601 3.6 53.4 1.0 C20 A:4Y5601 3.6 48.6 1.0 O A:LEU501 3.7 73.0 1.0 CB A:LEU505 3.7 77.5 1.0 CD2 A:LEU505 3.7 80.1 1.0 CD1 A:LEU501 3.8 70.1 1.0 C A:LEU501 3.8 74.4 1.0 N A:TYR502 3.9 73.2 1.0 CA A:TYR502 3.9 74.8 1.0 N A:4Y5601 3.9 53.2 1.0 CG A:LEU501 4.0 71.2 1.0 C19 A:4Y5601 4.1 49.6 1.0 CB A:LEU501 4.2 68.5 1.0 C3 A:4Y5601 4.3 54.6 1.0 C A:4Y5601 4.4 58.4 1.0 CE1 A:PHE506 4.5 91.2 1.0 CA A:LEU501 4.6 69.7 1.0 N1 A:4Y5601 4.7 57.5 1.0 CD1 A:PHE506 4.8 90.4 1.0 O A:TYR502 4.8 80.5 1.0 C A:TYR502 4.8 80.1 1.0 C21 A:4Y5601 4.8 55.5 1.0 CG2 A:ILE328 4.9 50.3 1.0 CB A:TYR502 4.9 77.8 1.0 O2 A:4Y5601 4.9 54.9 1.0 CD1 A:LEU505 5.0 80.2 1.0

Fluorine binding site 2 out of 5 in the Identification of A Novel Allosteric Binding Site For Rorgt Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F601 b:56.1 occ:1.00 F A:4Y5601 0.0 56.1 1.0 C5 A:4Y5601 1.4 56.3 1.0 C A:4Y5601 2.3 58.4 1.0 C4 A:4Y5601 2.4 56.0 1.0 F4 A:4Y5601 2.7 65.2 1.0 C16 A:4Y5601 3.1 57.4 1.0 C6 A:4Y5601 3.1 54.1 1.0 C15 A:4Y5601 3.3 52.3 1.0 CG2 A:ILE328 3.4 50.3 1.0 CD1 A:LEU501 3.4 70.1 1.0 C1 A:4Y5601 3.6 57.3 1.0 C3 A:4Y5601 3.6 54.6 1.0 CD2 A:LEU501 3.6 70.2 1.0 C17 A:4Y5601 4.0 53.9 1.0 C2 A:4Y5601 4.1 56.0 1.0 CB A:ALA357 4.1 49.5 1.0 CG A:LEU501 4.1 71.2 1.0 O A:LEU353 4.2 58.7 1.0 CD2 A:LEU505 4.3 80.1 1.0 N A:4Y5601 4.4 53.2 1.0 CG A:LEU505 4.4 80.6 1.0 C20 A:4Y5601 4.4 48.6 1.0 CD1 A:ILE328 4.5 54.0 1.0 N1 A:4Y5601 4.6 57.5 1.0 C A:LEU353 4.7 58.5 1.0 CB A:ILE328 4.7 51.5 1.0 CG1 A:ILE328 4.9 51.3 1.0 C18 A:4Y5601 5.0 53.4 1.0 CA A:LYS354 5.0 54.4 1.0

Fluorine binding site 3 out of 5 in the Identification of A Novel Allosteric Binding Site For Rorgt Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Identification of A Novel Allosteric Binding Site For Rorgt Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:57.9 occ:1.00 F1 A:4Y5601 0.0 57.9 1.0 C14 A:4Y5601 1.3 59.4 1.0 F2 A:4Y5601 2.1 60.8 1.0 F3 A:4Y5601 2.1 60.3 1.0 C9 A:4Y5601 2.3 59.4 1.0 O A:4Y5601 3.1 54.2 1.0 C8 A:4Y5601 3.1 58.4 1.0 CG A:GLN484 3.1 68.2 1.0 C7 A:4Y5601 3.2 57.8 1.0 C10 A:4Y5601 3.3 61.0 1.0 N A:GLN484 3.4 54.4 1.0 CB A:LEU483 3.4 52.7 1.0 C A:LEU483 3.5 56.1 1.0 CA A:GLN484 3.7 55.5 1.0 O A:LEU483 3.8 53.9 1.0 O A:VAL480 3.9 59.2 1.0 CB A:GLN484 4.0 57.0 1.0 CA A:LEU483 4.1 53.5 1.0 CD A:GLN484 4.1 82.5 1.0 N1 A:4Y5601 4.3 57.5 1.0 C13 A:4Y5601 4.4 60.2 1.0 OE1 A:GLN484 4.4 77.3 1.0 CG1 A:VAL480 4.4 57.0 1.0 CG A:LEU483 4.5 56.6 1.0 C11 A:4Y5601 4.5 59.9 1.0 O A:LEU505 4.7 84.4 1.0 CB A:GLN487 4.7 55.2 1.0 CD2 A:LEU483 4.8 58.1 1.0 C A:VAL480 4.9 60.5 1.0 C12 A:4Y5601 4.9 60.2 1.0 CD1 A:LEU505 5.0 80.2 1.0

Fluorine binding site 4 out of 5 in the Identification of A Novel Allosteric Binding Site For Rorgt Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Identification of A Novel Allosteric Binding Site For Rorgt Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:60.8 occ:1.00 F2 A:4Y5601 0.0 60.8 1.0 C14 A:4Y5601 1.3 59.4 1.0 F1 A:4Y5601 2.1 57.9 1.0 F3 A:4Y5601 2.1 60.3 1.0 C9 A:4Y5601 2.4 59.4 1.0 C7 A:4Y5601 2.8 57.8 1.0 C8 A:4Y5601 2.9 58.4 1.0 N1 A:4Y5601 3.2 57.5 1.0 O A:4Y5601 3.2 54.2 1.0 N A:4Y5601 3.5 53.2 1.0 C10 A:4Y5601 3.5 61.0 1.0 O A:LEU505 3.6 84.4 1.0 CB A:LEU505 3.7 77.5 1.0 CD1 A:LEU505 3.7 80.2 1.0 CE1 A:PHE506 3.9 91.2 1.0 C A:LEU505 4.0 84.7 1.0 CG A:LEU505 4.0 80.6 1.0 C3 A:4Y5601 4.1 54.6 1.0 CD1 A:PHE506 4.1 90.4 1.0 CZ A:PHE506 4.1 90.3 1.0 CG A:GLN484 4.2 68.2 1.0 C13 A:4Y5601 4.2 60.2 1.0 CA A:LEU505 4.4 78.7 1.0 OE1 A:GLN484 4.4 77.3 1.0 C6 A:4Y5601 4.4 54.1 1.0 CE2 A:PHE506 4.6 92.3 1.0 CG A:PHE506 4.6 87.3 1.0 N A:PHE506 4.7 82.7 1.0 CD A:GLN484 4.7 82.5 1.0 C11 A:4Y5601 4.7 59.9 1.0 C2 A:4Y5601 4.8 56.0 1.0 C4 A:4Y5601 4.8 56.0 1.0 CD2 A:PHE506 4.8 89.7 1.0 CG1 A:VAL480 4.9 57.0 1.0

Fluorine binding site 5 out of 5 in the Identification of A Novel Allosteric Binding Site For Rorgt Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Identification of A Novel Allosteric Binding Site For Rorgt Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:60.3 occ:1.00 F3 A:4Y5601 0.0 60.3 1.0 C14 A:4Y5601 1.3 59.4 1.0 F1 A:4Y5601 2.1 57.9 1.0 F2 A:4Y5601 2.1 60.8 1.0 C9 A:4Y5601 2.4 59.4 1.0 C10 A:4Y5601 2.7 61.0 1.0 CG A:GLN487 3.6 55.0 1.0 CB A:GLN487 3.6 55.2 1.0 C8 A:4Y5601 3.6 58.4 1.0 O A:LEU505 3.9 84.4 1.0 CE2 A:PHE506 3.9 92.3 1.0 CG A:GLN484 4.0 68.2 1.0 CD2 A:PHE506 4.0 89.7 1.0 C11 A:4Y5601 4.1 59.9 1.0 CZ A:PHE506 4.1 90.3 1.0 C7 A:4Y5601 4.3 57.8 1.0 CG A:PHE506 4.3 87.3 1.0 O A:LEU483 4.4 53.9 1.0 CE1 A:PHE506 4.4 91.2 1.0 CD A:GLN487 4.4 59.8 1.0 CA A:GLN484 4.4 55.5 1.0 CD1 A:PHE506 4.5 90.4 1.0 C A:LEU505 4.6 84.7 1.0 O A:4Y5601 4.6 54.2 1.0 N A:GLN484 4.6 54.4 1.0 C A:LEU483 4.6 56.1 1.0 C13 A:4Y5601 4.8 60.2 1.0 CA A:PHE506 4.8 83.3 1.0 OE1 A:GLN487 4.8 58.6 1.0 CB A:GLN484 4.9 57.0 1.0 N A:PHE506 4.9 82.7 1.0 OE1 A:GLN484 4.9 77.3 1.0 C12 A:4Y5601 5.0 60.2 1.0 N1 A:4Y5601 5.0 57.5 1.0

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