Fluorine in PDB 7yxd: Crystal Structure of Wt ANCGR2-Lbd Bound to Dexamethasone and Shp Coregulator Fragment

Protein crystallography data

The structure of Crystal Structure of Wt ANCGR2-Lbd Bound to Dexamethasone and Shp Coregulator Fragment, PDB code: 7yxd was solved by A.Jimenez-Panizo, E.Estebanez-Perpina, P.Fuentes-Prior, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 76.81 / 2.30
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 107.599, 107.599, 135.641, 90, 90, 120
R / Rfree (%) 17.7 / 22.1

Other elements in 7yxd:

The structure of Crystal Structure of Wt ANCGR2-Lbd Bound to Dexamethasone and Shp Coregulator Fragment also contains other interesting chemical elements:

Sodium (Na) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Wt ANCGR2-Lbd Bound to Dexamethasone and Shp Coregulator Fragment (pdb code 7yxd). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Wt ANCGR2-Lbd Bound to Dexamethasone and Shp Coregulator Fragment, PDB code: 7yxd:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 7yxd

Go back to Fluorine Binding Sites List in 7yxd
Fluorine binding site 1 out of 4 in the Crystal Structure of Wt ANCGR2-Lbd Bound to Dexamethasone and Shp Coregulator Fragment


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 Wt ANCGR2-Lbd Bound to Dexamethasone and Shp Coregulator Fragment within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:25.0
occ:1.00
F1 A:DEX1001 0.0 25.0 1.0
C9 A:DEX1001 1.4 26.8 1.0
C11 A:DEX1001 2.3 23.1 1.0
C10 A:DEX1001 2.3 26.1 1.0
C8 A:DEX1001 2.3 24.3 1.0
C5 A:DEX1001 2.6 26.3 1.0
C7 A:DEX1001 2.7 25.6 1.0
C1 A:DEX1001 2.7 31.3 1.0
C12 A:DEX1001 2.8 24.3 1.0
C14 A:DEX1001 2.8 26.8 1.0
C6 A:DEX1001 3.3 21.6 1.0
CE1 A:PHE623 3.3 36.3 1.0
C4 A:DEX1001 3.3 26.0 1.0
C13 A:DEX1001 3.4 28.3 1.0
O2 A:DEX1001 3.6 26.6 1.0
C2 A:DEX1001 3.6 27.6 1.0
C3 A:DEX1001 3.7 30.3 1.0
C19 A:DEX1001 3.8 29.7 1.0
CB A:LEU563 4.0 25.5 1.0
CD1 A:PHE623 4.2 39.2 1.0
CZ A:PHE623 4.2 26.8 1.0
C15 A:DEX1001 4.3 32.5 1.0
O3 A:DEX1001 4.4 29.3 1.0
C18 A:DEX1001 4.5 23.1 1.0
C17 A:DEX1001 4.6 29.5 1.0
O1 A:DEX1001 4.6 27.8 1.0
O A:LEU563 4.6 23.8 1.0
CD1 A:LEU563 4.7 28.4 1.0
CG A:LEU563 4.7 27.9 1.0
SD A:MET646 4.7 58.5 1.0
CD2 A:LEU563 4.8 33.1 1.0
C A:LEU563 4.8 22.6 1.0
CA A:LEU563 4.9 29.4 1.0

Fluorine binding site 2 out of 4 in 7yxd

Go back to Fluorine Binding Sites List in 7yxd
Fluorine binding site 2 out of 4 in the Crystal Structure of Wt ANCGR2-Lbd Bound to Dexamethasone and Shp Coregulator Fragment


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 Wt ANCGR2-Lbd Bound to Dexamethasone and Shp Coregulator Fragment within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1001

b:29.7
occ:1.00
F1 D:DEX1001 0.0 29.7 1.0
C9 D:DEX1001 1.4 29.5 1.0
C8 D:DEX1001 2.3 26.8 1.0
C10 D:DEX1001 2.3 26.6 1.0
C11 D:DEX1001 2.4 29.4 1.0
C7 D:DEX1001 2.6 25.4 1.0
C5 D:DEX1001 2.6 21.1 1.0
C14 D:DEX1001 2.7 31.8 1.0
C1 D:DEX1001 2.8 31.7 1.0
C12 D:DEX1001 2.9 26.2 1.0
C6 D:DEX1001 3.2 25.7 1.0
C2 D:DEX1001 3.2 26.2 1.0
CE1 D:PHE623 3.2 31.3 1.0
C4 D:DEX1001 3.3 27.0 1.0
C13 D:DEX1001 3.5 30.6 1.0
O2 D:DEX1001 3.6 28.2 1.0
C3 D:DEX1001 3.7 30.0 1.0
C19 D:DEX1001 3.8 21.2 1.0
CB D:LEU563 4.0 32.8 1.0
CD1 D:PHE623 4.1 33.2 1.0
CZ D:PHE623 4.1 28.5 1.0
C15 D:DEX1001 4.1 32.5 1.0
O3 D:DEX1001 4.4 38.2 1.0
SD D:MET646 4.4 59.2 1.0
C18 D:DEX1001 4.5 30.8 1.0
CD1 D:LEU563 4.5 44.1 1.0
C17 D:DEX1001 4.6 33.9 1.0
CG D:LEU563 4.6 33.5 1.0
O D:LEU563 4.7 30.4 1.0
CD2 D:LEU563 4.7 37.0 1.0
C D:LEU563 4.9 25.4 1.0
CA D:LEU563 4.9 24.1 1.0
CE D:MET646 4.9 62.5 1.0
O1 D:DEX1001 4.9 26.8 1.0

Fluorine binding site 3 out of 4 in 7yxd

Go back to Fluorine Binding Sites List in 7yxd
Fluorine binding site 3 out of 4 in the Crystal Structure of Wt ANCGR2-Lbd Bound to Dexamethasone and Shp Coregulator Fragment


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 Wt ANCGR2-Lbd Bound to Dexamethasone and Shp Coregulator Fragment within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F1001

b:22.1
occ:1.00
F1 H:DEX1001 0.0 22.1 1.0
C9 H:DEX1001 1.4 23.5 1.0
C8 H:DEX1001 2.3 23.8 1.0
C10 H:DEX1001 2.4 26.4 1.0
C11 H:DEX1001 2.4 19.3 1.0
C7 H:DEX1001 2.6 21.9 1.0
C5 H:DEX1001 2.7 25.4 1.0
C14 H:DEX1001 2.7 22.0 1.0
C1 H:DEX1001 2.8 35.1 1.0
CE1 H:PHE623 3.0 33.2 1.0
C6 H:DEX1001 3.1 23.9 1.0
C12 H:DEX1001 3.1 20.0 1.0
C13 H:DEX1001 3.5 25.6 1.0
O2 H:DEX1001 3.5 22.9 1.0
C4 H:DEX1001 3.6 31.4 1.0
C2 H:DEX1001 3.7 36.2 1.0
CZ H:PHE623 3.8 28.2 1.0
C19 H:DEX1001 3.8 24.8 1.0
CD1 H:PHE623 3.9 31.2 1.0
C3 H:DEX1001 4.0 32.2 1.0
C15 H:DEX1001 4.1 24.0 1.0
CB H:LEU563 4.1 25.8 1.0
O3 H:DEX1001 4.1 25.5 1.0
SD H:MET646 4.3 38.0 1.0
CD1 H:LEU563 4.4 37.5 1.0
C17 H:DEX1001 4.4 29.2 1.0
CD2 H:LEU563 4.6 39.1 1.0
CG H:LEU563 4.6 32.5 1.0
C18 H:DEX1001 4.6 22.1 1.0
CE H:MET646 4.8 31.5 1.0
O1 H:DEX1001 4.9 42.0 1.0
O H:LEU563 4.9 36.7 1.0
C16 H:DEX1001 5.0 27.6 1.0

Fluorine binding site 4 out of 4 in 7yxd

Go back to Fluorine Binding Sites List in 7yxd
Fluorine binding site 4 out of 4 in the Crystal Structure of Wt ANCGR2-Lbd Bound to Dexamethasone and Shp Coregulator Fragment


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 Wt ANCGR2-Lbd Bound to Dexamethasone and Shp Coregulator Fragment within 5.0Å range:
probe atom residue distance (Å) B Occ
L:F1001

b:21.3
occ:1.00
F1 L:DEX1001 0.0 21.3 1.0
C9 L:DEX1001 1.4 28.9 1.0
C10 L:DEX1001 2.3 26.2 1.0
C11 L:DEX1001 2.3 34.8 1.0
C8 L:DEX1001 2.3 28.1 1.0
C5 L:DEX1001 2.7 34.5 1.0
C7 L:DEX1001 2.7 24.7 1.0
C1 L:DEX1001 2.7 32.6 1.0
C14 L:DEX1001 2.8 24.7 1.0
C12 L:DEX1001 2.9 23.4 1.0
C6 L:DEX1001 3.2 29.7 1.0
CE1 L:PHE623 3.3 46.9 1.0
O2 L:DEX1001 3.5 31.5 1.0
C13 L:DEX1001 3.5 26.2 1.0
C4 L:DEX1001 3.5 33.2 1.0
C2 L:DEX1001 3.6 30.7 1.0
C19 L:DEX1001 3.7 25.1 1.0
C3 L:DEX1001 3.9 34.0 1.0
CZ L:PHE623 4.1 40.3 1.0
CB L:LEU563 4.1 26.8 1.0
C15 L:DEX1001 4.2 23.5 1.0
CD1 L:PHE623 4.3 46.1 1.0
O3 L:DEX1001 4.3 22.6 1.0
CD1 L:LEU563 4.6 26.1 1.0
C17 L:DEX1001 4.6 26.2 1.0
SD L:MET646 4.6 60.2 1.0
C18 L:DEX1001 4.7 19.1 1.0
CG L:LEU563 4.7 24.9 1.0
CD2 L:LEU563 4.8 30.6 1.0
O L:LEU563 5.0 40.2 1.0

Reference:

A.Jimenez-Panizo, A.Alegre-Marti, T.T.Tettey, G.Fettweis, M.Abella, R.Anton, T.A.Johnson, S.Kim, R.L.Schiltz, I.Nunez-Barrios, J.Font-Diaz, C.Caelles, A.F.Valledor, P.Perez, A.M.Rojas, J.Fernandez-Recio, D.M.Presman, G.L.Hager, P.Fuentes-Prior, E.Estebanez-Perpina. The Multivalency of the Glucocorticoid Receptor Ligand-Binding Domain Explains Its Manifold Physiological Activities. Nucleic Acids Res. 2022.
ISSN: ESSN 1362-4962
PubMed: 36464162
DOI: 10.1093/NAR/GKAC1119
Page generated: Wed Apr 5 01:54:55 2023

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