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Fluorine in PDB 6w9i: Substituted Benzyloxytricyclic Compounds As Retinoic Acid-Related Orphan Receptor Gamma T Agonists

Enzymatic activity of Substituted Benzyloxytricyclic Compounds As Retinoic Acid-Related Orphan Receptor Gamma T Agonists

All present enzymatic activity of Substituted Benzyloxytricyclic Compounds As Retinoic Acid-Related Orphan Receptor Gamma T Agonists:
2.3.1.48;

Protein crystallography data

The structure of Substituted Benzyloxytricyclic Compounds As Retinoic Acid-Related Orphan Receptor Gamma T Agonists, PDB code: 6w9i 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) 57.32 / 1.61
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 61.681, 61.681, 155.162, 90.00, 90.00, 90.00
R / Rfree (%) 19.3 / 23.6

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 6w9i). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Substituted Benzyloxytricyclic Compounds As Retinoic Acid-Related Orphan Receptor Gamma T Agonists, PDB code: 6w9i:

Fluorine binding site 1 out of 1 in 6w9i

Go back to Fluorine Binding Sites List in 6w9i
Fluorine binding site 1 out of 1 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:30.2
occ:1.00
 F18 A:Z7D4000 0.0 30.2 1.0
C13 A:Z7D4000 1.4 28.8 1.0
C12 A:Z7D4000 2.3 27.9 1.0
C14 A:Z7D4000 2.3 28.3 1.0
H12 A:Z7D4000 2.6 33.5 1.0
H14 A:Z7D4000 2.6 33.9 1.0
CD1 A:ILE397 3.3 22.4 1.0
CE1 A:PHE401 3.4 21.5 1.0
C15 A:Z7D4000 3.6 28.2 1.0
C11 A:Z7D4000 3.6 27.7 1.0
CG2 A:ILE400 3.7 20.0 1.0
CD1 A:PHE401 3.7 20.9 1.0
CG2 A:ILE397 3.7 20.5 1.0
CB A:ILE400 4.0 19.1 1.0
CD1 A:ILE400 4.1 20.1 1.0
C10 A:Z7D4000 4.1 28.4 1.0
CE2 A:PHE388 4.1 21.9 1.0
CD2 A:PHE388 4.1 21.2 1.0
CA A:ILE397 4.3 19.4 1.0
O A:ILE397 4.4 19.0 1.0
CB A:ILE397 4.4 20.0 1.0
CG1 A:ILE397 4.4 20.2 1.0
CZ A:PHE388 4.4 22.1 1.0
CG A:PHE388 4.5 20.1 1.0
H11 A:Z7D4000 4.5 33.3 1.0
H15 A:Z7D4000 4.5 33.9 1.0
CZ A:PHE401 4.6 21.4 1.0
CG1 A:ILE400 4.7 18.8 1.0
CE1 A:PHE388 4.7 22.5 1.0
CD1 A:PHE388 4.8 21.1 1.0
C A:ILE397 4.8 19.8 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 (Rorgt) Agonists Bioorg.Med.Chem.Lett. 2020.
ISSN: ESSN 1464-3405
DOI: 10.1016/J.BMCL.2020.127204
Page generated: Sun Aug 11 11:10:44 2024

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