Fluorine in PDB 6xae: Substituted Benzyloxytricyclic Compounds As Retinoic Acid-Related Orphan Receptor Gamma T Agonists

Protein crystallography data

The structure of Substituted Benzyloxytricyclic Compounds As Retinoic Acid-Related Orphan Receptor Gamma T Agonists, PDB code: 6xae was solved by J.S.Sack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 57.85 / 2.26
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 62.236, 62.236, 156.811, 90.00, 90.00, 90.00
R / Rfree (%) 20.8 / 26.5

Other elements in 6xae:

The structure of Substituted Benzyloxytricyclic Compounds As Retinoic Acid-Related Orphan Receptor Gamma T Agonists also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Substituted Benzyloxytricyclic Compounds As Retinoic Acid-Related Orphan Receptor Gamma T Agonists (pdb code 6xae). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Substituted Benzyloxytricyclic Compounds As Retinoic Acid-Related Orphan Receptor Gamma T Agonists, PDB code: 6xae:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6xae

Go back to Fluorine Binding Sites List in 6xae
Fluorine binding site 1 out of 2 in the Substituted Benzyloxytricyclic Compounds As Retinoic Acid-Related Orphan Receptor Gamma T Agonists


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Substituted Benzyloxytricyclic Compounds As Retinoic Acid-Related Orphan Receptor Gamma T Agonists within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:27.9
occ:1.00
F1 A:Z7F4000 0.0 27.9 1.0
C16 A:Z7F4000 1.4 27.2 1.0
C15 A:Z7F4000 2.3 27.3 1.0
C17 A:Z7F4000 2.3 27.2 1.0
H14 A:Z7F4000 2.6 32.8 0.0
H15 A:Z7F4000 2.6 32.7 0.0
CG2 A:ILE400 3.4 25.6 1.0
CD1 A:ILE397 3.4 33.6 1.0
CG2 A:ILE397 3.5 31.6 1.0
C14 A:Z7F4000 3.6 27.6 1.0
C18 A:Z7F4000 3.6 27.3 1.0
CE1 A:PHE401 3.6 31.9 1.0
CD1 A:PHE401 3.9 31.4 1.0
CB A:ILE400 4.0 25.2 1.0
CD1 A:ILE400 4.0 25.2 1.0
H7 A:Z7F4000 4.0 28.0 0.0
C13 A:Z7F4000 4.1 27.4 1.0
CE2 A:PHE388 4.1 25.3 1.0
CD2 A:PHE388 4.1 25.0 1.0
CA A:ILE397 4.2 30.6 1.0
CB A:ILE397 4.2 31.1 1.0
O A:ILE397 4.3 29.3 1.0
CG1 A:ILE397 4.4 32.2 1.0
H13 A:Z7F4000 4.5 33.1 0.0
H16 A:Z7F4000 4.5 32.8 0.0
CZ A:PHE388 4.6 24.9 1.0
CG1 A:ILE400 4.6 24.6 1.0
CG A:PHE388 4.6 24.6 1.0
C A:ILE397 4.7 29.8 1.0
CZ A:PHE401 4.8 31.6 1.0
C10 A:Z7F4000 5.0 23.4 1.0
CE1 A:PHE388 5.0 25.0 1.0

Fluorine binding site 2 out of 2 in 6xae

Go back to Fluorine Binding Sites List in 6xae
Fluorine binding site 2 out of 2 in the Substituted Benzyloxytricyclic Compounds As Retinoic Acid-Related Orphan Receptor Gamma T Agonists


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Substituted Benzyloxytricyclic Compounds As Retinoic Acid-Related Orphan Receptor Gamma T Agonists within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:24.1
occ:1.00
F2 A:Z7F4000 0.0 24.1 1.0
C21 A:Z7F4000 1.3 24.1 1.0
C22 A:Z7F4000 2.3 24.1 1.0
C20 A:Z7F4000 2.3 24.6 1.0
H17 A:Z7F4000 2.3 28.4 0.0
H1 A:Z7F4000 2.5 28.4 0.0
H19 A:Z7F4000 2.6 29.0 0.0
C19 A:Z7F4000 2.8 23.7 1.0
CE2 A:TYR502 3.1 20.1 1.0
CA A:ALA321 3.2 22.0 1.0
N A:ALA321 3.4 22.1 1.0
H18 A:Z7F4000 3.4 28.4 0.0
C2 A:Z7F4000 3.5 23.7 1.0
OH A:TYR502 3.5 21.2 1.0
C23 A:Z7F4000 3.6 24.5 1.0
C25 A:Z7F4000 3.6 25.8 1.0
CZ A:TYR502 3.6 20.2 1.0
C A:CYS320 3.7 22.9 1.0
CB A:ALA321 3.7 21.9 1.0
O A:CYS320 3.8 23.1 1.0
CD2 A:LEU324 3.9 21.6 1.0
O1 A:Z7F4000 3.9 23.0 1.0
NE2 A:HIS479 4.0 33.2 1.0
CD2 A:TYR502 4.1 20.0 1.0
C24 A:Z7F4000 4.1 25.2 1.0
CB A:LEU324 4.1 20.2 1.0
C1 A:Z7F4000 4.1 23.2 1.0
CB A:CYS320 4.3 23.9 1.0
H20 A:Z7F4000 4.5 29.4 0.0
H2 A:Z7F4000 4.5 28.8 0.0
C3 A:Z7F4000 4.5 24.0 1.0
C A:ALA321 4.5 22.3 1.0
CA A:CYS320 4.6 23.3 1.0
CG A:LEU324 4.6 20.9 1.0
O A:TRP317 4.6 29.5 1.0
CE1 A:HIS479 4.7 33.6 1.0
CD2 A:HIS479 4.8 32.0 1.0
CE1 A:TYR502 4.9 19.5 1.0
O A:ALA321 4.9 22.5 1.0

Reference:

L.S.Harikrishnan, P.Gill, M.G.Kamau, L.Y.Qin, Z.Ruan, D.Omalley, T.Huynh, S.Stachura, C.L.Cavallaro, Z.Lu, J.J.W.Duan, C.A.Weigelt, J.S.Sack, M.Ruzanov, J.Khan, M.Gururajan, J.J.Wong, Y.Huang, M.Yarde, Z.Li, C.Chen, H.Sun, V.Borowski, A.Murtaza, B.E.Fink. Substituted Benzyloxytricyclic Compounds As Retinoic Acid-Related Orphan Receptor Gamma T Agonists Bioorg.Med.Chem.Lett. 2020.
ISSN: ESSN 1464-3405
PubMed: 32334911
DOI: 10.1016/J.BMCL.2020.127204
Page generated: Sun Dec 13 13:35:08 2020

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