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

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy