Fluorine in PDB 4nb6: Crystal Structure of the Ligand Binding Domain of Rorc with T0901317

The structure of Crystal Structure of the Ligand Binding Domain of Rorc with T0901317, PDB code: 4nb6 was solved by S.G.Hymowitz, G.Boenig-De Leon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.77 / 2.85
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	99.534, 99.534, 125.777, 90.00, 90.00, 120.00
R / Rfree (%)	21.6 / 27

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of the Ligand Binding Domain of Rorc with T0901317 (pdb code 4nb6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 30 binding sites of Fluorine where determined in the Crystal Structure of the Ligand Binding Domain of Rorc with T0901317, PDB code: 4nb6:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 30 in the Crystal Structure of the Ligand Binding Domain of Rorc with T0901317


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Ligand Binding Domain of Rorc with T0901317 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:90.3 occ:1.00 F22 A:444501 0.0 90.3 1.0 C19 A:444501 1.4 80.9 1.0 F21 A:444501 2.3 82.5 1.0 F20 A:444501 2.3 0.5 1.0 C16 A:444501 2.4 72.0 1.0 N15 A:444501 2.7 97.0 1.0 C23 A:444501 3.3 82.7 1.0 CA A:LEU303 3.3 68.8 1.0 CG1 A:VAL340 3.4 65.4 1.0 CD1 A:LEU303 3.6 56.6 1.0 O A:HIS302 3.7 72.5 1.0 CB A:ALA306 3.7 56.7 1.0 C24 A:444501 3.7 74.3 1.0 N A:LEU303 3.7 64.7 1.0 CB A:LEU303 3.9 63.9 1.0 C A:HIS302 3.9 75.9 1.0 C28 A:444501 4.1 93.1 1.0 S12 A:444501 4.2 0.6 1.0 CG A:LEU303 4.3 56.8 1.0 O13 A:444501 4.3 0.5 1.0 C A:LEU303 4.4 83.3 1.0 O A:LEU303 4.5 81.3 1.0 CB A:VAL340 4.8 53.8 1.0 C25 A:444501 4.8 70.6 1.0 CB A:HIS302 4.8 64.3 1.0 SD A:MET344 4.9 71.7 1.0 O14 A:444501 4.9 0.1 1.0

Fluorine binding site 2 out of 30 in the Crystal Structure of the Ligand Binding Domain of Rorc with T0901317


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Ligand Binding Domain of Rorc with T0901317 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:82.5 occ:1.00 F21 A:444501 0.0 82.5 1.0 C19 A:444501 1.4 80.9 1.0 F20 A:444501 2.3 0.5 1.0 F22 A:444501 2.3 90.3 1.0 C16 A:444501 2.4 72.0 1.0 N15 A:444501 2.9 97.0 1.0 O13 A:444501 2.9 0.5 1.0 O A:HIS302 3.5 72.5 1.0 S12 A:444501 3.5 0.6 1.0 CB A:HIS302 3.8 64.3 1.0 C A:HIS302 3.9 75.9 1.0 CB A:ALA306 4.1 56.7 1.0 C23 A:444501 4.2 82.7 1.0 N A:LEU303 4.4 64.7 1.0 CA A:HIS302 4.5 76.5 1.0 O14 A:444501 4.5 0.1 1.0 CA A:LEU303 4.6 68.8 1.0 C01 A:444501 4.8 0.6 1.0 C24 A:444501 4.9 74.3 1.0

Fluorine binding site 3 out of 30 in the Crystal Structure of the Ligand Binding Domain of Rorc with T0901317


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the Ligand Binding Domain of Rorc with T0901317 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:0.5 occ:1.00 F20 A:444501 0.0 0.5 1.0 C19 A:444501 1.4 80.9 1.0 F21 A:444501 2.3 82.5 1.0 F22 A:444501 2.3 90.3 1.0 C16 A:444501 2.4 72.0 1.0 CG1 A:VAL340 3.3 65.4 1.0 CG A:MET344 3.3 80.3 1.0 N15 A:444501 3.6 97.0 1.0 SD A:MET344 3.9 71.7 1.0 CB A:ALA306 4.0 56.7 1.0 O A:VAL340 4.4 61.2 1.0 O13 A:444501 4.4 0.5 1.0 C23 A:444501 4.5 82.7 1.0 CE A:MET344 4.6 73.2 1.0 C24 A:444501 4.6 74.3 1.0 CB A:VAL340 4.7 53.8 1.0 S12 A:444501 4.7 0.6 1.0 CB A:MET344 4.7 59.7 1.0 C A:VAL340 4.9 63.5 1.0

Fluorine binding site 4 out of 30 in the Crystal Structure of the Ligand Binding Domain of Rorc with T0901317


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of the Ligand Binding Domain of Rorc with T0901317 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:73.7 occ:0.50 F36 A:444501 0.0 73.7 0.5 F40 A:444501 0.7 96.3 0.5 C34 A:444501 1.4 69.2 0.5 C38 A:444501 1.4 87.7 0.5 F41 A:444501 1.9 95.2 0.5 F35 A:444501 2.3 73.1 0.5 F37 A:444501 2.3 60.7 0.5 C33 A:444501 2.4 86.3 0.5 C33 A:444501 2.4 71.5 0.5 F35 A:444501 2.5 86.8 0.5 F40 A:444501 2.5 71.3 0.5 O42 A:444501 2.6 90.8 0.5 F39 A:444501 2.6 76.3 0.5 O42 A:444501 2.7 67.5 0.5 C38 A:444501 2.8 70.7 0.5 C34 A:444501 2.9 85.7 0.5 CD2 A:LEU375 3.0 69.8 1.0 F41 A:444501 3.0 74.9 0.5 F37 A:444501 3.4 77.7 0.5 C26 A:444501 3.7 82.2 0.5 C26 A:444501 3.7 88.9 0.5 CH2 A:TRP296 3.7 84.8 1.0 CZ3 A:TRP296 3.8 97.0 1.0 CG A:LEU375 4.1 66.4 1.0 F39 A:444501 4.1 66.2 0.5 F36 A:444501 4.2 91.3 0.5 CD2 A:HIS458 4.2 91.8 1.0 C27 A:444501 4.5 95.3 1.0 O A:HIS458 4.5 85.8 1.0 C25 A:444501 4.6 70.6 1.0 CB A:HIS458 4.7 68.7 1.0 CG A:HIS458 4.8 85.5 1.0 CZ2 A:TRP296 4.9 0.3 1.0 CA A:HIS458 4.9 62.8 1.0 CE3 A:TRP296 5.0 88.7 1.0 CD1 A:ILE379 5.0 82.3 1.0

Fluorine binding site 5 out of 30 in the Crystal Structure of the Ligand Binding Domain of Rorc with T0901317


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of the Ligand Binding Domain of Rorc with T0901317 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:91.3 occ:0.50 F36 A:444501 0.0 91.3 0.5 F39 A:444501 1.2 66.2 0.5 C34 A:444501 1.4 85.7 0.5 C38 A:444501 1.9 70.7 0.5 F35 A:444501 2.3 86.8 0.5 F37 A:444501 2.3 77.7 0.5 O42 A:444501 2.3 67.5 0.5 C33 A:444501 2.3 71.5 0.5 C33 A:444501 2.4 86.3 0.5 F40 A:444501 2.4 71.3 0.5 C26 A:444501 2.8 82.2 0.5 C26 A:444501 2.8 88.9 0.5 O42 A:444501 2.8 90.8 0.5 F41 A:444501 3.2 74.9 0.5 CE A:MET337 3.2 0.6 1.0 C25 A:444501 3.2 70.6 1.0 C27 A:444501 3.7 95.3 1.0 C38 A:444501 3.7 87.7 0.5 C34 A:444501 3.8 69.2 0.5 CD1 A:LEU303 3.8 56.6 1.0 CD2 A:LEU303 3.9 60.6 1.0 F41 A:444501 3.9 95.2 0.5 F36 A:444501 4.2 73.7 0.5 SD A:MET337 4.2 0.8 1.0 CB A:HIS458 4.3 68.7 1.0 C24 A:444501 4.3 74.3 1.0 CG A:LEU303 4.4 56.8 1.0 F40 A:444501 4.4 96.3 0.5 F35 A:444501 4.5 73.1 0.5 C28 A:444501 4.7 93.1 1.0 F39 A:444501 4.7 76.3 0.5 F37 A:444501 4.7 60.7 0.5 O A:HIS458 4.9 85.8 1.0 C23 A:444501 4.9 82.7 1.0 CG A:HIS458 5.0 85.5 1.0

Fluorine binding site 6 out of 30 in the Crystal Structure of the Ligand Binding Domain of Rorc with T0901317


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of the Ligand Binding Domain of Rorc with T0901317 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:60.7 occ:0.50 F37 A:444501 0.0 60.7 0.5 F39 A:444501 0.4 76.3 0.5 C38 A:444501 1.2 87.7 0.5 C34 A:444501 1.4 69.2 0.5 F41 A:444501 2.0 95.2 0.5 F40 A:444501 2.0 96.3 0.5 F36 A:444501 2.3 73.7 0.5 F35 A:444501 2.3 73.1 0.5 C33 A:444501 2.4 71.5 0.5 C33 A:444501 2.5 86.3 0.5 O42 A:444501 2.9 67.5 0.5 C26 A:444501 2.9 82.2 0.5 C26 A:444501 2.9 88.9 0.5 O42 A:444501 3.3 90.8 0.5 C25 A:444501 3.5 70.6 1.0 CD1 A:ILE379 3.6 82.3 1.0 C34 A:444501 3.6 85.7 0.5 C27 A:444501 3.6 95.3 1.0 F37 A:444501 3.7 77.7 0.5 C38 A:444501 3.7 70.7 0.5 F41 A:444501 4.0 74.9 0.5 CD1 A:ILE376 4.0 51.0 1.0 F35 A:444501 4.1 86.8 0.5 F40 A:444501 4.2 71.3 0.5 CD2 A:LEU375 4.4 69.8 1.0 C24 A:444501 4.5 74.3 1.0 C28 A:444501 4.6 93.1 1.0 C05 A:444501 4.6 70.1 1.0 C06 A:444501 4.6 74.0 1.0 CD1 A:LEU370 4.6 56.9 1.0 F36 A:444501 4.7 91.3 0.5 CD2 A:HIS458 4.8 91.8 1.0 F39 A:444501 4.8 66.2 0.5 CG1 A:ILE379 5.0 63.0 1.0 C23 A:444501 5.0 82.7 1.0

Fluorine binding site 7 out of 30 in the Crystal Structure of the Ligand Binding Domain of Rorc with T0901317


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of the Ligand Binding Domain of Rorc with T0901317 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:77.7 occ:0.50 F37 A:444501 0.0 77.7 0.5 O42 A:444501 0.9 67.5 0.5 C34 A:444501 1.4 85.7 0.5 C33 A:444501 2.2 71.5 0.5 F36 A:444501 2.3 91.3 0.5 F41 A:444501 2.3 95.2 0.5 F35 A:444501 2.3 86.8 0.5 C33 A:444501 2.4 86.3 0.5 C38 A:444501 2.9 87.7 0.5 C25 A:444501 2.9 70.6 1.0 C38 A:444501 2.9 70.7 0.5 F40 A:444501 2.9 71.3 0.5 CD2 A:HIS458 3.0 91.8 1.0 C26 A:444501 3.0 82.2 0.5 C26 A:444501 3.0 88.9 0.5 F39 A:444501 3.2 66.2 0.5 C34 A:444501 3.3 69.2 0.5 CG A:HIS458 3.3 85.5 1.0 CB A:HIS458 3.3 68.7 1.0 F36 A:444501 3.4 73.7 0.5 O42 A:444501 3.6 90.8 0.5 F37 A:444501 3.7 60.7 0.5 F39 A:444501 3.8 76.3 0.5 CD1 A:ILE379 3.9 82.3 1.0 F40 A:444501 3.9 96.3 0.5 NE2 A:HIS458 4.1 0.8 1.0 C24 A:444501 4.2 74.3 1.0 F41 A:444501 4.3 74.9 0.5 C27 A:444501 4.4 95.3 1.0 ND1 A:HIS458 4.4 87.8 1.0 F35 A:444501 4.5 73.1 0.5 CA A:HIS458 4.5 62.8 1.0 CD1 A:LEU341 4.6 85.0 1.0 CE A:MET337 4.7 0.6 1.0 CG1 A:ILE379 4.7 63.0 1.0 CE1 A:HIS458 4.8 0.3 1.0

Fluorine binding site 8 out of 30 in the Crystal Structure of the Ligand Binding Domain of Rorc with T0901317


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of the Ligand Binding Domain of Rorc with T0901317 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:73.1 occ:0.50 F35 A:444501 0.0 73.1 0.5 C34 A:444501 1.4 69.2 0.5 F40 A:444501 1.7 96.3 0.5 O42 A:444501 1.9 90.8 0.5 C38 A:444501 2.0 87.7 0.5 F39 A:444501 2.2 76.3 0.5 F41 A:444501 2.3 74.9 0.5 F36 A:444501 2.3 73.7 0.5 F37 A:444501 2.3 60.7 0.5 C33 A:444501 2.3 86.3 0.5 C33 A:444501 2.4 71.5 0.5 C38 A:444501 2.8 70.7 0.5 C26 A:444501 3.0 88.9 0.5 C26 A:444501 3.0 82.2 0.5 C27 A:444501 3.0 95.3 1.0 CZ3 A:TRP296 3.2 97.0 1.0 F41 A:444501 3.4 95.2 0.5 F40 A:444501 3.5 71.3 0.5 O42 A:444501 3.6 67.5 0.5 C34 A:444501 3.7 85.7 0.5 F35 A:444501 3.8 86.8 0.5 CH2 A:TRP296 3.9 84.8 1.0 CE3 A:TRP296 3.9 88.7 1.0 F39 A:444501 4.0 66.2 0.5 CB A:CYS299 4.1 61.6 1.0 C25 A:444501 4.2 70.6 1.0 C28 A:444501 4.2 93.1 1.0 F36 A:444501 4.5 91.3 0.5 F37 A:444501 4.5 77.7 0.5 CD1 A:LEU370 4.5 56.9 1.0 SG A:CYS299 4.7 73.0 1.0 CZ2 A:TRP296 4.9 0.3 1.0 CD2 A:TRP296 4.9 68.0 1.0

Fluorine binding site 9 out of 30 in the Crystal Structure of the Ligand Binding Domain of Rorc with T0901317


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of the Ligand Binding Domain of Rorc with T0901317 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:86.8 occ:0.50 F35 A:444501 0.0 86.8 0.5 F40 A:444501 0.8 71.3 0.5 C34 A:444501 1.4 85.7 0.5 C38 A:444501 1.8 70.7 0.5 O42 A:444501 2.1 67.5 0.5 F36 A:444501 2.3 91.3 0.5 F37 A:444501 2.3 77.7 0.5 C33 A:444501 2.3 71.5 0.5 C33 A:444501 2.4 86.3 0.5 F36 A:444501 2.5 73.7 0.5 F39 A:444501 2.6 66.2 0.5 O42 A:444501 2.6 90.8 0.5 F41 A:444501 2.8 95.2 0.5 C38 A:444501 2.9 87.7 0.5 F41 A:444501 2.9 74.9 0.5 C34 A:444501 3.0 69.2 0.5 CB A:HIS458 3.0 68.7 1.0 F40 A:444501 3.1 96.3 0.5 O A:HIS458 3.1 85.8 1.0 C A:HIS458 3.5 71.7 1.0 CA A:HIS458 3.5 62.8 1.0 C26 A:444501 3.7 82.2 0.5 C26 A:444501 3.7 88.9 0.5 CG A:HIS458 3.8 85.5 1.0 F35 A:444501 3.8 73.1 0.5 CD2 A:HIS458 3.8 91.8 1.0 F37 A:444501 4.1 60.7 0.5 CE A:MET337 4.2 0.6 1.0 F39 A:444501 4.2 76.3 0.5 C25 A:444501 4.4 70.6 1.0 CD2 A:LEU375 4.4 69.8 1.0 N A:VAL459 4.5 66.3 1.0 CB A:LEU462 4.6 94.4 1.0 C27 A:444501 4.7 95.3 1.0 CD1 A:LEU462 4.9 87.8 1.0 N A:HIS458 5.0 65.3 1.0

Fluorine binding site 10 out of 30 in the Crystal Structure of the Ligand Binding Domain of Rorc with T0901317


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of the Ligand Binding Domain of Rorc with T0901317 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:66.2 occ:0.50 F39 A:444501 0.0 66.2 0.5 F36 A:444501 1.2 91.3 0.5 C38 A:444501 1.4 70.7 0.5 C34 A:444501 2.0 85.7 0.5 O42 A:444501 2.2 90.8 0.5 F40 A:444501 2.3 71.3 0.5 F41 A:444501 2.3 74.9 0.5 C33 A:444501 2.4 86.3 0.5 C33 A:444501 2.4 71.5 0.5 F35 A:444501 2.6 86.8 0.5 C26 A:444501 2.8 88.9 0.5 C26 A:444501 2.8 82.2 0.5 O42 A:444501 3.0 67.5 0.5 F37 A:444501 3.2 77.7 0.5 CD2 A:LEU303 3.3 60.6 1.0 C27 A:444501 3.3 95.3 1.0 CE A:MET337 3.5 0.6 1.0 C25 A:444501 3.6 70.6 1.0 C34 A:444501 3.7 69.2 0.5 C38 A:444501 3.8 87.7 0.5 CD1 A:LEU303 3.9 56.6 1.0 F35 A:444501 4.0 73.1 0.5 CG A:LEU303 4.0 56.8 1.0 CD1 A:LEU462 4.1 87.8 1.0 F36 A:444501 4.1 73.7 0.5 F40 A:444501 4.3 96.3 0.5 C28 A:444501 4.3 93.1 1.0 F41 A:444501 4.4 95.2 0.5 CB A:LEU303 4.5 63.9 1.0 SD A:MET337 4.6 0.8 1.0 C24 A:444501 4.6 74.3 1.0 F39 A:444501 4.8 76.3 0.5 F37 A:444501 4.8 60.7 0.5 CG A:LEU462 4.9 99.7 1.0 CB A:LEU462 4.9 94.4 1.0 CD2 A:LEU462 4.9 0.1 1.0 C23 A:444501 4.9 82.7 1.0 O A:HIS458 4.9 85.8 1.0

B.P.Fauber, G.De Leon Boenig, B.Burton, C.Eidenschenk, C.Everett, A.Gobbi, S.G.Hymowitz, A.R.Johnson, M.Liimatta, P.Lockey, M.Norman, W.Ouyang, O.Rene, H.Wong. Structure-Based Design of Substituted Hexafluoroisopropanol-Arylsulfonamides As Modulators of Rorc. Bioorg.Med.Chem.Lett. V. 23 6604 2013.
ISSN: ISSN 0960-894X
PubMed: 24239186
DOI: 10.1016/J.BMCL.2013.10.054