Fluorine in PDB 7b9o: Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor

Protein crystallography data

The structure of Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor, PDB code: 7b9o was solved by X.Ni, A.Chaikuad, S.Schierle, D.Merk, S.Knapp, Structural Genomicsconsortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.34 / 2.05
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 65.529, 65.529, 110.178, 90, 90, 90
R / Rfree (%) 19.7 / 23.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor (pdb code 7b9o). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor, PDB code: 7b9o:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7b9o

Go back to Fluorine Binding Sites List in 7b9o
Fluorine binding site 1 out of 6 in the Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor


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 Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:58.2
occ:1.00
F5 A:T72501 0.0 58.2 1.0
C18 A:T72501 1.3 55.0 1.0
F4 A:T72501 2.0 54.3 1.0
F3 A:T72501 2.0 53.2 1.0
C17 A:T72501 2.3 56.6 1.0
C16 A:T72501 2.7 53.9 1.0
CA A:PHE346 3.3 52.6 1.0
N A:PHE346 3.4 52.0 1.0
CB A:PHE346 3.4 57.9 1.0
C19 A:T72501 3.5 53.7 1.0
CG2 A:ILE345 3.7 50.8 1.0
C A:ILE345 4.0 47.1 1.0
CD2 A:PHE346 4.0 64.8 1.0
C14 A:T72501 4.1 53.6 1.0
O A:VAL342 4.1 54.3 1.0
CG A:PHE346 4.2 60.3 1.0
O A:ILE345 4.3 47.8 1.0
CG2 A:VAL349 4.5 51.6 1.0
CB A:ILE345 4.6 51.1 1.0
CG2 A:VAL342 4.6 55.4 1.0
CG1 A:ILE345 4.7 53.3 1.0
C12 A:T72501 4.7 58.1 1.0
C A:PHE346 4.7 52.1 1.0
CA A:ILE345 4.9 50.9 1.0
CB A:VAL342 4.9 56.6 1.0
C13 A:T72501 4.9 53.4 1.0
F A:T72501 4.9 55.7 1.0
CD1 A:ILE268 4.9 63.1 1.0

Fluorine binding site 2 out of 6 in 7b9o

Go back to Fluorine Binding Sites List in 7b9o
Fluorine binding site 2 out of 6 in the Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor


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 Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:54.3
occ:1.00
F4 A:T72501 0.0 54.3 1.0
C18 A:T72501 1.3 55.0 1.0
F5 A:T72501 2.0 58.2 1.0
F3 A:T72501 2.1 53.2 1.0
C17 A:T72501 2.3 56.6 1.0
C19 A:T72501 3.1 53.7 1.0
C16 A:T72501 3.3 53.9 1.0
CD1 A:ILE324 3.4 79.8 1.0
CD1 A:ILE268 3.5 63.1 1.0
CD2 A:PHE346 3.5 64.8 1.0
CB A:PHE346 4.2 57.9 1.0
CG1 A:ILE324 4.3 72.9 1.0
CG A:PHE346 4.3 60.3 1.0
C12 A:T72501 4.4 58.1 1.0
CE2 A:PHE346 4.4 62.7 1.0
C14 A:T72501 4.5 53.6 1.0
CA A:PHE346 4.6 52.6 1.0
CG1 A:ILE268 4.6 61.2 1.0
CG1 A:VAL332 4.8 63.4 1.0
CG2 A:VAL342 4.9 55.4 1.0
C13 A:T72501 4.9 53.4 1.0
CB A:ALA337 4.9 55.6 1.0

Fluorine binding site 3 out of 6 in 7b9o

Go back to Fluorine Binding Sites List in 7b9o
Fluorine binding site 3 out of 6 in the Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor


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 Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:53.2
occ:1.00
F3 A:T72501 0.0 53.2 1.0
C18 A:T72501 1.3 55.0 1.0
F5 A:T72501 2.0 58.2 1.0
F4 A:T72501 2.1 54.3 1.0
C17 A:T72501 2.3 56.6 1.0
C19 A:T72501 2.8 53.7 1.0
C16 A:T72501 3.5 53.9 1.0
CG2 A:VAL349 3.7 51.6 1.0
CD1 A:ILE324 3.8 79.8 1.0
CZ A:PHE313 3.9 54.5 1.0
CE1 A:PHE313 4.0 55.0 1.0
CD2 A:PHE346 4.1 64.8 1.0
CB A:VAL349 4.1 51.0 1.0
CA A:PHE346 4.1 52.6 1.0
C12 A:T72501 4.1 58.1 1.0
CG1 A:VAL349 4.3 49.1 1.0
CB A:PHE346 4.5 57.9 1.0
CG2 A:ILE324 4.6 61.5 1.0
C14 A:T72501 4.6 53.6 1.0
CG A:PHE346 4.7 60.3 1.0
CG1 A:ILE324 4.7 72.9 1.0
N A:PHE346 4.7 52.0 1.0
C13 A:T72501 4.9 53.4 1.0
O A:ILE345 4.9 47.8 1.0
CE2 A:PHE346 5.0 62.7 1.0

Fluorine binding site 4 out of 6 in 7b9o

Go back to Fluorine Binding Sites List in 7b9o
Fluorine binding site 4 out of 6 in the Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor


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 Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:57.8
occ:1.00
F2 A:T72501 0.0 57.8 1.0
C15 A:T72501 1.3 57.7 1.0
F1 A:T72501 2.1 54.8 1.0
F A:T72501 2.1 55.7 1.0
C14 A:T72501 2.3 53.6 1.0
C13 A:T72501 2.7 53.4 1.0
O A:CYS432 3.3 52.6 1.0
CG A:LEU436 3.5 61.0 1.0
C16 A:T72501 3.6 53.9 1.0
CD2 A:LEU436 3.6 61.0 1.0
CA A:CYS432 3.8 51.7 1.0
CB A:HIS435 3.8 56.0 1.0
CB A:CYS432 3.8 49.9 1.0
C A:CYS432 3.9 53.0 1.0
CD1 A:LEU436 4.0 69.4 1.0
C12 A:T72501 4.1 58.1 1.0
SG A:CYS432 4.2 51.6 1.0
CE2 A:PHE439 4.3 62.7 1.0
N A:LEU436 4.4 53.3 1.0
C6 A:T72501 4.5 58.8 1.0
C17 A:T72501 4.7 56.6 1.0
CG A:HIS435 4.7 56.1 1.0
CB A:LEU436 4.7 54.5 1.0
C7 A:T72501 4.8 61.8 1.0
CA A:HIS435 4.8 53.6 1.0
C A:HIS435 4.9 52.2 1.0
C19 A:T72501 4.9 53.7 1.0
C5 A:T72501 4.9 55.3 1.0
C11 A:T72501 5.0 54.8 1.0
CA A:LEU436 5.0 52.7 1.0
ND1 A:HIS435 5.0 59.4 1.0
CZ A:PHE439 5.0 61.1 1.0

Fluorine binding site 5 out of 6 in 7b9o

Go back to Fluorine Binding Sites List in 7b9o
Fluorine binding site 5 out of 6 in the Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor


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 Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:54.8
occ:1.00
F1 A:T72501 0.0 54.8 1.0
C15 A:T72501 1.3 57.7 1.0
F A:T72501 2.1 55.7 1.0
F2 A:T72501 2.1 57.8 1.0
C14 A:T72501 2.3 53.6 1.0
C16 A:T72501 3.0 53.9 1.0
C13 A:T72501 3.3 53.4 1.0
CE2 A:PHE439 3.3 62.7 1.0
CZ A:PHE439 3.7 61.1 1.0
CB A:HIS435 3.7 56.0 1.0
CG1 A:VAL342 4.2 59.0 1.0
CG A:HIS435 4.3 56.1 1.0
C17 A:T72501 4.3 56.6 1.0
C12 A:T72501 4.5 58.1 1.0
CD2 A:PHE439 4.5 59.7 1.0
CD2 A:LEU436 4.6 61.0 1.0
CB A:VAL342 4.7 56.6 1.0
ND1 A:HIS435 4.7 59.4 1.0
CG2 A:ILE268 4.8 57.7 1.0
O A:CYS432 4.9 52.6 1.0
C19 A:T72501 4.9 53.7 1.0
CG A:LEU436 4.9 61.0 1.0
CG2 A:ILE345 4.9 50.8 1.0

Fluorine binding site 6 out of 6 in 7b9o

Go back to Fluorine Binding Sites List in 7b9o
Fluorine binding site 6 out of 6 in the Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor


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 Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:55.7
occ:1.00
F A:T72501 0.0 55.7 1.0
C15 A:T72501 1.3 57.7 1.0
F1 A:T72501 2.1 54.8 1.0
F2 A:T72501 2.1 57.8 1.0
C14 A:T72501 2.3 53.6 1.0
C16 A:T72501 2.8 53.9 1.0
CB A:HIS435 3.4 56.0 1.0
C13 A:T72501 3.5 53.4 1.0
ND1 A:HIS435 3.5 59.4 1.0
CG A:HIS435 3.6 56.1 1.0
CA A:CYS432 3.7 51.7 1.0
CG2 A:ILE345 3.7 50.8 1.0
SG A:CYS432 3.7 51.6 1.0
CB A:CYS432 4.0 49.9 1.0
O A:CYS432 4.0 52.6 1.0
C17 A:T72501 4.2 56.6 1.0
CG1 A:ILE345 4.3 53.3 1.0
C A:CYS432 4.4 53.0 1.0
CE1 A:HIS435 4.5 55.4 1.0
CB A:ILE345 4.5 51.1 1.0
C12 A:T72501 4.6 58.1 1.0
CD2 A:HIS435 4.6 54.7 1.0
N A:CYS432 4.7 46.8 1.0
O A:LYS431 4.8 45.5 1.0
CA A:HIS435 4.8 53.6 1.0
C19 A:T72501 4.9 53.7 1.0
F5 A:T72501 4.9 58.2 1.0
CE2 A:PHE439 5.0 62.7 1.0

Reference:

X.Ni, A.Chaikuad, S.Schierle, D.Merk, S.Knapp, Structural Genomics Consortium (Sgc). Crystal Structure of Retinoic Acid Receptor Alpha (Rxra) in Complexed with S169 Inhibitor To Be Published.
Page generated: Wed Mar 3 13:32:48 2021

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