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Fluorine in PDB 7ofk: Ligand Complex of Rorg Lbd

Protein crystallography data

The structure of Ligand Complex of Rorg Lbd, PDB code: 7ofk was solved by Y.Xue, A.Aagaard, F.Narjes, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.51 / 1.61
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 61.05, 61.05, 159.78, 90, 90, 90
R / Rfree (%) 20 / 23

Other elements in 7ofk:

The structure of Ligand Complex of Rorg Lbd also contains other interesting chemical elements:

Sodium (Na) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Ligand Complex of Rorg Lbd (pdb code 7ofk). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Ligand Complex of Rorg Lbd, PDB code: 7ofk:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7ofk

Go back to Fluorine Binding Sites List in 7ofk
Fluorine binding site 1 out of 6 in the Ligand Complex of Rorg Lbd


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Ligand Complex of Rorg Lbd within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:32.4
occ:1.00
F25 A:VCH601 0.0 32.4 1.0
C24 A:VCH601 1.3 31.4 1.0
F27 A:VCH601 2.2 31.0 1.0
F26 A:VCH601 2.2 32.7 1.0
C22 A:VCH601 2.3 29.8 1.0
F29 A:VCH601 2.6 33.4 1.0
O23 A:VCH601 2.7 29.3 1.0
C28 A:VCH601 2.9 31.9 1.0
CD1 A:ILE397 2.9 29.5 1.0
O A:DMS602 3.2 46.4 1.0
F30 A:VCH601 3.5 31.6 1.0
CD1 A:LEU391 3.5 24.3 1.0
C19 A:VCH601 3.7 27.4 1.0
S A:DMS602 3.9 46.2 1.0
F31 A:VCH601 4.1 32.1 1.0
C18 A:VCH601 4.3 26.6 1.0
SG A:CYS320 4.4 26.2 1.0
CD2 A:PHE388 4.4 25.6 1.0
CG1 A:ILE397 4.4 28.0 1.0
CB A:CYS320 4.6 24.0 1.0
C20 A:VCH601 4.6 26.8 1.0
CG A:PHE388 4.7 24.4 1.0
CE2 A:PHE388 4.8 25.9 1.0
C2 A:DMS602 4.9 47.1 1.0

Fluorine binding site 2 out of 6 in 7ofk

Go back to Fluorine Binding Sites List in 7ofk
Fluorine binding site 2 out of 6 in the Ligand Complex of Rorg Lbd


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Ligand Complex of Rorg Lbd within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:32.7
occ:1.00
F26 A:VCH601 0.0 32.7 1.0
C24 A:VCH601 1.4 31.4 1.0
F27 A:VCH601 2.2 31.0 1.0
F25 A:VCH601 2.2 32.4 1.0
C22 A:VCH601 2.4 29.8 1.0
F30 A:VCH601 2.6 31.6 1.0
C18 A:VCH601 2.9 26.6 1.0
C28 A:VCH601 2.9 31.9 1.0
C19 A:VCH601 3.0 27.4 1.0
F29 A:VCH601 3.4 33.4 1.0
CD1 A:ILE397 3.5 29.5 1.0
CE2 A:PHE388 3.5 25.9 1.0
CD2 A:PHE388 3.5 25.6 1.0
O23 A:VCH601 3.6 29.3 1.0
CZ A:PHE388 3.7 26.0 1.0
CG A:PHE388 3.8 24.4 1.0
CE1 A:PHE388 4.0 25.5 1.0
CD1 A:PHE388 4.0 24.9 1.0
C17 A:VCH601 4.1 25.6 1.0
F31 A:VCH601 4.2 32.1 1.0
C20 A:VCH601 4.3 26.8 1.0
CB A:PHE388 4.6 23.3 1.0
CG2 A:ILE397 4.7 27.2 1.0
CG1 A:ILE397 4.8 28.0 1.0
CD1 A:LEU391 4.9 24.3 1.0

Fluorine binding site 3 out of 6 in 7ofk

Go back to Fluorine Binding Sites List in 7ofk
Fluorine binding site 3 out of 6 in the Ligand Complex of Rorg Lbd


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Ligand Complex of Rorg Lbd within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:31.0
occ:1.00
F27 A:VCH601 0.0 31.0 1.0
C24 A:VCH601 1.3 31.4 1.0
F25 A:VCH601 2.2 32.4 1.0
F26 A:VCH601 2.2 32.7 1.0
C22 A:VCH601 2.4 29.8 1.0
C19 A:VCH601 2.8 27.4 1.0
O23 A:VCH601 2.8 29.3 1.0
SG A:CYS320 3.0 26.2 1.0
CE2 A:PHE388 3.2 25.9 1.0
CD2 A:PHE388 3.2 25.6 1.0
C18 A:VCH601 3.3 26.6 1.0
C20 A:VCH601 3.5 26.8 1.0
CB A:CYS320 3.7 24.0 1.0
C28 A:VCH601 3.7 31.9 1.0
CZ A:PHE388 4.1 26.0 1.0
CG A:PHE388 4.1 24.4 1.0
F30 A:VCH601 4.1 31.6 1.0
CD1 A:LEU391 4.1 24.3 1.0
F29 A:VCH601 4.1 33.4 1.0
CE1 A:PHE378 4.2 25.2 1.0
C17 A:VCH601 4.4 25.6 1.0
O A:DMS602 4.4 46.4 1.0
C21 A:VCH601 4.5 25.9 1.0
CD1 A:ILE397 4.6 29.5 1.0
CD1 A:PHE378 4.7 24.5 1.0
F31 A:VCH601 4.7 32.1 1.0
CA A:CYS320 4.8 23.3 1.0
CE1 A:PHE388 4.8 25.5 1.0
CD1 A:PHE388 4.9 24.9 1.0
C16 A:VCH601 4.9 25.3 1.0
CB A:PHE388 4.9 23.3 1.0
CZ A:PHE378 4.9 24.8 1.0

Fluorine binding site 4 out of 6 in 7ofk

Go back to Fluorine Binding Sites List in 7ofk
Fluorine binding site 4 out of 6 in the Ligand Complex of Rorg Lbd


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Ligand Complex of Rorg Lbd within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:33.4
occ:1.00
F29 A:VCH601 0.0 33.4 1.0
C28 A:VCH601 1.4 31.9 1.0
F31 A:VCH601 2.2 32.1 1.0
F30 A:VCH601 2.2 31.6 1.0
C22 A:VCH601 2.4 29.8 1.0
F25 A:VCH601 2.6 32.4 1.0
O23 A:VCH601 2.8 29.3 1.0
C24 A:VCH601 2.9 31.4 1.0
O A:DMS602 3.0 46.4 1.0
CD1 A:ILE400 3.2 26.5 1.0
F26 A:VCH601 3.4 32.7 1.0
C19 A:VCH601 3.7 27.4 1.0
CD1 A:ILE397 3.9 29.5 1.0
F27 A:VCH601 4.1 31.0 1.0
S A:DMS602 4.2 46.2 1.0
C18 A:VCH601 4.4 26.6 1.0
CG1 A:ILE400 4.6 24.7 1.0
CG2 A:ILE400 4.7 26.6 1.0
C20 A:VCH601 4.7 26.8 1.0
C2 A:DMS602 4.7 47.1 1.0
CD1 A:LEU324 4.9 28.6 1.0
CB A:ILE400 4.9 25.2 1.0

Fluorine binding site 5 out of 6 in 7ofk

Go back to Fluorine Binding Sites List in 7ofk
Fluorine binding site 5 out of 6 in the Ligand Complex of Rorg Lbd


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Ligand Complex of Rorg Lbd within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:31.6
occ:1.00
F30 A:VCH601 0.0 31.6 1.0
C28 A:VCH601 1.3 31.9 1.0
F31 A:VCH601 2.2 32.1 1.0
F29 A:VCH601 2.2 33.4 1.0
C22 A:VCH601 2.4 29.8 1.0
F26 A:VCH601 2.6 32.7 1.0
C18 A:VCH601 2.9 26.6 1.0
C24 A:VCH601 2.9 31.4 1.0
C19 A:VCH601 2.9 27.4 1.0
F25 A:VCH601 3.5 32.4 1.0
O23 A:VCH601 3.6 29.3 1.0
CG2 A:ILE400 3.6 26.6 1.0
CD1 A:ILE400 3.9 26.5 1.0
C17 A:VCH601 4.1 25.6 1.0
F27 A:VCH601 4.1 31.0 1.0
C20 A:VCH601 4.1 26.8 1.0
CB A:ILE400 4.4 25.2 1.0
CD1 A:ILE397 4.6 29.5 1.0
CG1 A:ILE400 4.7 24.7 1.0
CE A:MET365 4.8 34.4 1.0
O A:DMS602 4.9 46.4 1.0

Fluorine binding site 6 out of 6 in 7ofk

Go back to Fluorine Binding Sites List in 7ofk
Fluorine binding site 6 out of 6 in the Ligand Complex of Rorg Lbd


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Ligand Complex of Rorg Lbd within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:32.1
occ:1.00
F31 A:VCH601 0.0 32.1 1.0
C28 A:VCH601 1.3 31.9 1.0
F30 A:VCH601 2.2 31.6 1.0
F29 A:VCH601 2.2 33.4 1.0
C22 A:VCH601 2.4 29.8 1.0
O23 A:VCH601 2.8 29.3 1.0
C19 A:VCH601 2.9 27.4 1.0
C20 A:VCH601 3.5 26.8 1.0
CD2 A:LEU324 3.5 27.7 1.0
C18 A:VCH601 3.6 26.6 1.0
C24 A:VCH601 3.7 31.4 1.0
O A:DMS602 4.0 46.4 1.0
CE A:MET365 4.1 34.4 1.0
F25 A:VCH601 4.1 32.4 1.0
F26 A:VCH601 4.2 32.7 1.0
CD1 A:ILE400 4.2 26.5 1.0
CG A:LEU324 4.3 27.6 1.0
CD1 A:LEU324 4.3 28.6 1.0
C21 A:VCH601 4.6 25.9 1.0
C17 A:VCH601 4.6 25.6 1.0
CE A:MET358 4.7 27.9 1.0
F27 A:VCH601 4.7 31.0 1.0
CG2 A:ILE400 4.7 26.6 1.0
CD2 A:LEU362 4.8 27.7 1.0

Reference:

F.Narjes, A.Llinas, S.Von Berg, J.Jirholt, S.Lever, R.Pehrson, M.Collins, A.Malmberg, P.Svanberg, Y.Xue, R.I.Olsson, J.Malmberg, G.Hughes, N.Hossain, H.Grindebacke, A.Leffler, N.Krutrok, E.Back, M.Ramnegard, M.Lepisto, L.Thunberg, A.Aagaard, J.Mcpheat, E.L.Hansson, R.Chen, Y.Xiong, T.G.Hansson. AZD0284, A Potent, Selective, and Orally Bioavailable Inverse Agonist of Retinoic Acid Receptor-Related Orphan Receptor C2. J.Med.Chem. V. 64 13807 2021.
ISSN: ISSN 0022-2623
PubMed: 34464130
DOI: 10.1021/ACS.JMEDCHEM.1C01197
Page generated: Tue Jul 15 22:32:42 2025

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